/usr/share/xcrysden/examples/PWSCF_files/EthAl001-2x2.out is in xcrysden-data 1.5.60-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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Today is 04-07-01 at 09:57:21
Parallel version (MPI)
Number of processors in use: 4
R & G space division: nprocp = 4
Ultrasoft (Vanderbilt) Pseudopotentials
Complex Hamiltonian
current dimensions of program pwscf are:
ntypx= 6 npsx = 6 lmax = 2 npk =20000
nbrx = 6 lqx = 5 nqfm = 8
Planes per process (thick) : nr3 =220 npp = 55 ncplane = 3136
Planes per process (smooth): nr3s=154 npps= 39 ncplanes= 1296
Title:
Eth(GGA:TOP)/Al(001)-2x2
crystal is Eth/Al(001)
bravais-lattice index = 6
lattice parameter (a_0) = 10.8476 a.u.
unit-cell volume = 5373.7899 (a.u.)^3
number of atoms/cell = 32
number of atomic types = 3
kinetic-energy cutoff = 27.0000 Ry
charge density cutoff = 216.0000 Ry
convergence threshold = 1.0E-13
beta = .5000
number of iterations used = 4
Exch-corr: mfxcx, mfxcc, mgcx, mgcc = 1 4 3 4
iswitch = 1 nstep = 50
celldm(1)= 10.84758 celldm(2)= .00000 celldm(3)= 4.21000
celldm(4)= .00000 celldm(5)= .00000 celldm(6)= .00000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.0000 .0000 .0000 )
a(2) = ( .0000 1.0000 .0000 )
a(3) = ( .0000 .0000 4.2100 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 .0000 .0000 )
b(2) = ( .0000 1.0000 .0000 )
b(3) = ( .0000 .0000 .2375 )
PSEUDO 1 is Al zval = 3.0 lmax= 2 lloc= 0
(in numerical form: 879 grid points, xmin = -6.00, dx = .0150)
PSEUDO 2 is C (US) zval = 4.0 lmax= 2 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 627 points
The pseudopotential has 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients, rinner = .000 .000 .000
.000 .000
PSEUDO 3 is H (US) zval = 1.0 lmax= 1 lloc= 0
Version 0 0 0 of US pseudo code
Using log mesh of 1061 points
The pseudopotential has 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients, rinner = .000 .000 .000
atomic species valence pseudopotential
Al 3.00 Al( 1.00)
C 4.00 C ( 1.00)
H 1.00 H ( 1.00)
8 Sym.Ops. (with inversion)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
carth. s( 1) = ( 1.0000000 .0000000 .0000000 )
( .0000000 1.0000000 .0000000 )
( .0000000 .0000000 1.0000000 )
isym = 2 180 deg rotation - carth. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 1 )
carth. s( 2) = ( -1.0000000 .0000000 .0000000 )
( .0000000 -1.0000000 .0000000 )
( .0000000 .0000000 1.0000000 )
isym = 3 180 deg rotation - carth. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 )
( 0 1 0 )
( 0 0 -1 )
carth. s( 3) = ( -1.0000000 .0000000 .0000000 )
( .0000000 1.0000000 .0000000 )
( .0000000 .0000000 -1.0000000 )
isym = 4 180 deg rotation - carth. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
carth. s( 4) = ( 1.0000000 .0000000 .0000000 )
( .0000000 -1.0000000 .0000000 )
( .0000000 .0000000 -1.0000000 )
isym = 5 inversion
cryst. s( 5) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
carth. s( 5) = ( -1.0000000 .0000000 .0000000 )
( .0000000 -1.0000000 .0000000 )
( .0000000 .0000000 -1.0000000 )
isym = 6 inv. 180 deg rotation - carth. axis [0,0,1]
cryst. s( 6) = ( 1 0 0 )
( 0 1 0 )
( 0 0 -1 )
carth. s( 6) = ( 1.0000000 .0000000 .0000000 )
( .0000000 1.0000000 .0000000 )
( .0000000 .0000000 -1.0000000 )
isym = 7 inv. 180 deg rotation - carth. axis [0,1,0]
cryst. s( 7) = ( 1 0 0 )
( 0 -1 0 )
( 0 0 1 )
carth. s( 7) = ( 1.0000000 .0000000 .0000000 )
( .0000000 -1.0000000 .0000000 )
( .0000000 .0000000 1.0000000 )
isym = 8 inv. 180 deg rotation - carth. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 )
( 0 1 0 )
( 0 0 1 )
carth. s( 8) = ( -1.0000000 .0000000 .0000000 )
( .0000000 1.0000000 .0000000 )
( .0000000 .0000000 1.0000000 )
Carthesian axes
site n. atom positions (a_0 units)
1 C tau( 1) = ( .5000000 .6158884 1.3180000 )
2 H tau( 2) = ( .6616002 .7158629 1.3180000 )
3 H tau( 3) = ( .3383998 .7158629 1.3180000 )
4 C tau( 4) = ( .5000000 .3841116 1.3180000 )
5 H tau( 5) = ( .6616002 .2841371 1.3180000 )
6 H tau( 6) = ( .3383998 .2841371 1.3180000 )
7 Al tau( 7) = ( .5000000 .5000000 .7083029 )
8 Al tau( 8) = ( .5000000 .0000000 .7083029 )
9 Al tau( 9) = ( .0000000 .5000000 .7083029 )
10 Al tau(10) = ( .0000000 .0000000 .7083029 )
11 Al tau(11) = ( -.2500000 -.2500000 .3530030 )
12 Al tau(12) = ( -.2500000 .2500000 .3530030 )
13 Al tau(13) = ( .2500000 -.2500000 .3530030 )
14 Al tau(14) = ( .2500000 .2500000 .3530030 )
15 Al tau(15) = ( .5000000 .5000000 .0000000 )
16 Al tau(16) = ( .5000000 .0000000 .0000000 )
17 Al tau(17) = ( .0000000 .5000000 .0000000 )
18 Al tau(18) = ( .0000000 .0000000 .0000000 )
19 Al tau(19) = ( .2500000 .2500000 -.3530030 )
20 Al tau(20) = ( .2500000 -.2500000 -.3530030 )
21 Al tau(21) = ( -.2500000 .2500000 -.3530030 )
22 Al tau(22) = ( -.2500000 -.2500000 -.3530030 )
23 Al tau(23) = ( -.5000000 -.5000000 -.7083029 )
24 Al tau(24) = ( -.5000000 .0000000 -.7083029 )
25 Al tau(25) = ( .0000000 -.5000000 -.7083029 )
26 Al tau(26) = ( .0000000 .0000000 -.7083029 )
27 C tau(27) = ( .5000000 .6158884 -1.3180000 )
28 H tau(28) = ( .6616002 .7158629 -1.3180000 )
29 H tau(29) = ( .3383998 .7158629 -1.3180000 )
30 C tau(30) = ( .5000000 .3841116 -1.3180000 )
31 H tau(31) = ( .6616002 .2841371 -1.3180000 )
32 H tau(32) = ( .3383998 .2841371 -1.3180000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 C tau( 1) = ( .5000000 .6158884 .3130641 )
2 H tau( 2) = ( .6616002 .7158629 .3130641 )
3 H tau( 3) = ( .3383998 .7158629 .3130641 )
4 C tau( 4) = ( .5000000 .3841116 .3130641 )
5 H tau( 5) = ( .6616002 .2841371 .3130641 )
6 H tau( 6) = ( .3383998 .2841371 .3130641 )
7 Al tau( 7) = ( .5000000 .5000000 .1682430 )
8 Al tau( 8) = ( .5000000 .0000000 .1682430 )
9 Al tau( 9) = ( .0000000 .5000000 .1682430 )
10 Al tau(10) = ( .0000000 .0000000 .1682430 )
11 Al tau(11) = ( -.2500000 -.2500000 .0838487 )
12 Al tau(12) = ( -.2500000 .2500000 .0838487 )
13 Al tau(13) = ( .2500000 -.2500000 .0838487 )
14 Al tau(14) = ( .2500000 .2500000 .0838487 )
15 Al tau(15) = ( .5000000 .5000000 .0000000 )
16 Al tau(16) = ( .5000000 .0000000 .0000000 )
17 Al tau(17) = ( .0000000 .5000000 .0000000 )
18 Al tau(18) = ( .0000000 .0000000 .0000000 )
19 Al tau(19) = ( .2500000 .2500000 -.0838487 )
20 Al tau(20) = ( .2500000 -.2500000 -.0838487 )
21 Al tau(21) = ( -.2500000 .2500000 -.0838487 )
22 Al tau(22) = ( -.2500000 -.2500000 -.0838487 )
23 Al tau(23) = ( -.5000000 -.5000000 -.1682430 )
24 Al tau(24) = ( -.5000000 .0000000 -.1682430 )
25 Al tau(25) = ( .0000000 -.5000000 -.1682430 )
26 Al tau(26) = ( .0000000 .0000000 -.1682430 )
27 C tau(27) = ( .5000000 .6158884 -.3130641 )
28 H tau(28) = ( .6616002 .7158629 -.3130641 )
29 H tau(29) = ( .3383998 .7158629 -.3130641 )
30 C tau(30) = ( .5000000 .3841116 -.3130641 )
31 H tau(31) = ( .6616002 .2841371 -.3130641 )
32 H tau(32) = ( .3383998 .2841371 -.3130641 )
number of k points= 4 gaussian broad. (ryd)= .0300 ngauss = 1
carth. coord. in units 2pi/a_0
k( 1) = ( .1250000 .1250000 -.1187648), wk = .5000000
k( 2) = ( .1250000 .3750000 -.1187648), wk = .5000000
k( 3) = ( .3750000 .1250000 -.1187648), wk = .5000000
k( 4) = ( .3750000 .3750000 -.1187648), wk = .5000000
cryst. coord.
k( 1) = ( .1250000 .1250000 -.5000000), wk = .5000000
k( 2) = ( .1250000 .3750000 -.5000000), wk = .5000000
k( 3) = ( .3750000 .1250000 -.5000000), wk = .5000000
k( 4) = ( .3750000 .3750000 -.5000000), wk = .5000000
G cutoff = 643.8130 ( 72048 G-vectors) FFT grid: ( 56, 56,220)
G cutoff = 321.9065 ( 25451 G-vectors) smooth grid: ( 36, 36,154)
nbndx = 200 nbnd = 50 natomwfc = 104 npwx = 3240
nelec = 84.00 nkb = 18 nkbtot = 208 ngl = 15433
Initial potential from superpositions of free atoms
starting charge = 83.17836
Starting wfc are atomic
Dynamical memory: 52.78Mb current, 73.41Mb maximum
total cpu time spent up to now is 42.66 secs
iteration # 1 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.00E-05, avg # of iterations = 11.8
potential mean squ. error = 4.4E-05 ryd^2
total energy = -54.28480494 ryd
total cpu time spent up to now is 144.46 secs
iteration # 2 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
WARNING: e( 34) = -3.14719 is not converged to within 5.0E-06
WARNING: e( 37) = -3.12228 is not converged to within 5.0E-06
WARNING: e( 38) = -3.05854 is not converged to within 5.0E-06
WARNING: e( 39) = -3.03236 is not converged to within 5.0E-06
WARNING: e( 40) = -3.01954 is not converged to within 5.0E-06
WARNING: e( 41) = -3.01948 is not converged to within 5.0E-06
WARNING: e( 43) = -2.94158 is not converged to within 5.0E-06
WARNING: e( 44) = -2.94141 is not converged to within 5.0E-06
WARNING: e( 45) = -2.93231 is not converged to within 5.0E-06
WARNING: e( 47) = -2.88189 is not converged to within 5.0E-06
WARNING: e( 48) = -2.85949 is not converged to within 5.0E-06
WARNING: e( 49) = -2.85890 is not converged to within 5.0E-06
WARNING: e( 50) = -2.83203 is not converged to within 5.0E-06
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
WARNING: e( 32) = -3.23898 is not converged to within 5.0E-06
WARNING: e( 36) = -3.13116 is not converged to within 5.0E-06
WARNING: e( 37) = -3.09593 is not converged to within 5.0E-06
WARNING: e( 38) = -3.04489 is not converged to within 5.0E-06
WARNING: e( 39) = -3.03515 is not converged to within 5.0E-06
WARNING: e( 40) = -3.02402 is not converged to within 5.0E-06
WARNING: e( 42) = -2.99159 is not converged to within 5.0E-06
WARNING: e( 43) = -2.97367 is not converged to within 5.0E-06
WARNING: e( 44) = -2.95618 is not converged to within 5.0E-06
WARNING: e( 45) = -2.95450 is not converged to within 5.0E-06
WARNING: e( 46) = -2.89321 is not converged to within 5.0E-06
WARNING: e( 48) = -2.88888 is not converged to within 5.0E-06
WARNING: e( 49) = -2.83240 is not converged to within 5.0E-06
WARNING: e( 50) = -2.82629 is not converged to within 5.0E-06
eneter cegter 872532280 873172296 878977016
WARNING: e( 50) = -2.83113 is not converged to within 5.0E-06
warning : 1 eigenvectors not converged after 2 attemps
eneter cegter 872532280 873172296 878977016
WARNING: e( 37) = -3.09584 is not converged to within 5.0E-06
WARNING: e( 38) = -3.04491 is not converged to within 5.0E-06
WARNING: e( 40) = -3.02445 is not converged to within 5.0E-06
WARNING: e( 42) = -2.99206 is not converged to within 5.0E-06
WARNING: e( 43) = -2.97337 is not converged to within 5.0E-06
WARNING: e( 44) = -2.95633 is not converged to within 5.0E-06
WARNING: e( 45) = -2.95476 is not converged to within 5.0E-06
WARNING: e( 46) = -2.89271 is not converged to within 5.0E-06
WARNING: e( 48) = -2.88897 is not converged to within 5.0E-06
WARNING: e( 49) = -2.83419 is not converged to within 5.0E-06
WARNING: e( 50) = -2.82902 is not converged to within 5.0E-06
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
WARNING: e( 34) = -3.19050 is not converged to within 5.0E-06
WARNING: e( 39) = -3.02778 is not converged to within 5.0E-06
WARNING: e( 40) = -3.01134 is not converged to within 5.0E-06
WARNING: e( 41) = -2.99339 is not converged to within 5.0E-06
WARNING: e( 42) = -2.93164 is not converged to within 5.0E-06
WARNING: e( 43) = -2.91544 is not converged to within 5.0E-06
WARNING: e( 44) = -2.87352 is not converged to within 5.0E-06
WARNING: e( 45) = -2.87303 is not converged to within 5.0E-06
WARNING: e( 46) = -2.86629 is not converged to within 5.0E-06
WARNING: e( 47) = -2.81916 is not converged to within 5.0E-06
WARNING: e( 48) = -2.79572 is not converged to within 5.0E-06
WARNING: e( 49) = -2.78627 is not converged to within 5.0E-06
WARNING: e( 50) = -2.78466 is not converged to within 5.0E-06
eneter cegter 872532280 873172296 878977016
WARNING: e( 49) = -2.79589 is not converged to within 5.0E-06
warning : 1 eigenvectors not converged after 2 attemps
ethr = 5.00E-06, avg # of iterations = 37.8
potential mean squ. error = 5.2E-04 ryd^2
total energy = 751.84216693 ryd
total cpu time spent up to now is 438.99 secs
iteration # 3 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
WARNING: e( 49) = -.28947 is not converged to within 2.5E-06
warning : 1 eigenvectors not converged after 1 attemps
eneter cegter 872532280 873172296 878977016
WARNING: e( 47) = -.32266 is not converged to within 2.5E-06
WARNING: e( 48) = -.27409 is not converged to within 2.5E-06
WARNING: e( 49) = -.27337 is not converged to within 2.5E-06
WARNING: e( 50) = -.27022 is not converged to within 2.5E-06
warning : 4 eigenvectors not converged after 1 attemps
eneter cegter 872532280 873172296 878977016
WARNING: e( 48) = -.27334 is not converged to within 2.5E-06
WARNING: e( 49) = -.27250 is not converged to within 2.5E-06
WARNING: e( 50) = -.27018 is not converged to within 2.5E-06
warning : 3 eigenvectors not converged after 1 attemps
eneter cegter 872532280 873172296 878977016
WARNING: e( 49) = -.29830 is not converged to within 2.5E-06
WARNING: e( 50) = -.29344 is not converged to within 2.5E-06
warning : 2 eigenvectors not converged after 1 attemps
ethr = 2.50E-06, avg # of iterations = 20.0
potential mean squ. error = 6.4E-05 ryd^2
total energy = 46.62144515 ryd
total cpu time spent up to now is 607.22 secs
iteration # 4 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
WARNING: e( 48) = -.10080 is not converged to within 1.3E-06
WARNING: e( 50) = -.09220 is not converged to within 1.3E-06
warning : 2 eigenvectors not converged after 1 attemps
eneter cegter 872532280 873172296 878977016
WARNING: e( 49) = -.06482 is not converged to within 1.3E-06
WARNING: e( 50) = -.05895 is not converged to within 1.3E-06
warning : 2 eigenvectors not converged after 1 attemps
eneter cegter 872532280 873172296 878977016
WARNING: e( 48) = -.06635 is not converged to within 1.3E-06
WARNING: e( 49) = -.06466 is not converged to within 1.3E-06
WARNING: e( 50) = -.05795 is not converged to within 1.3E-06
warning : 3 eigenvectors not converged after 1 attemps
eneter cegter 872532280 873172296 878977016
WARNING: e( 44) = -.15887 is not converged to within 1.3E-06
WARNING: e( 45) = -.15820 is not converged to within 1.3E-06
WARNING: e( 49) = -.10325 is not converged to within 1.3E-06
warning : 3 eigenvectors not converged after 1 attemps
ethr = 1.25E-06, avg # of iterations = 20.0
potential mean squ. error = 4.8E-05 ryd^2
total energy = -54.65949264 ryd
total cpu time spent up to now is 762.88 secs
iteration # 5 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 6.25E-07, avg # of iterations = 16.2
potential mean squ. error = 4.3E-05 ryd^2
total energy = -62.61722305 ryd
total cpu time spent up to now is 908.91 secs
iteration # 6 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 3.13E-07, avg # of iterations = 15.5
potential mean squ. error = 9.4E-06 ryd^2
total energy = -119.02375417 ryd
total cpu time spent up to now is 1025.33 secs
iteration # 7 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
WARNING: e( 50) = .24224 is not converged to within 1.6E-07
warning : 1 eigenvectors not converged after 1 attemps
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.56E-07, avg # of iterations = 17.2
potential mean squ. error = 4.7E-06 ryd^2
total energy = -128.29678554 ryd
total cpu time spent up to now is 1131.68 secs
iteration # 8 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
WARNING: e( 48) = .22884 is not converged to within 7.8E-08
warning : 1 eigenvectors not converged after 1 attemps
eneter cegter 872532280 873172296 878977016
WARNING: e( 50) = .24675 is not converged to within 7.8E-08
warning : 1 eigenvectors not converged after 1 attemps
ethr = 7.81E-08, avg # of iterations = 19.5
potential mean squ. error = 4.9E-09 ryd^2
total energy = -137.40683916 ryd
total cpu time spent up to now is 1250.82 secs
iteration # 9 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 3.91E-08, avg # of iterations = 15.8
potential mean squ. error = 5.6E-09 ryd^2
total energy = -137.40635927 ryd
total cpu time spent up to now is 1350.73 secs
iteration # 10 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
WARNING: e( 49) = .24072 is not converged to within 2.0E-08
warning : 1 eigenvectors not converged after 1 attemps
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.95E-08, avg # of iterations = 15.0
potential mean squ. error = 4.5E-10 ryd^2
total energy = -137.42913987 ryd
total cpu time spent up to now is 1444.57 secs
iteration # 11 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
WARNING: e( 49) = .24264 is not converged to within 9.8E-09
warning : 1 eigenvectors not converged after 1 attemps
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 9.77E-09, avg # of iterations = 16.0
potential mean squ. error = 2.6E-11 ryd^2
total energy = -137.43146300 ryd
total cpu time spent up to now is 1536.67 secs
iteration # 12 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
WARNING: e( 49) = .24298 is not converged to within 4.9E-09
warning : 1 eigenvectors not converged after 1 attemps
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 4.88E-09, avg # of iterations = 14.5
potential mean squ. error = 2.3E-11 ryd^2
total energy = -137.43154949 ryd
total cpu time spent up to now is 1617.02 secs
iteration # 13 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
WARNING: e( 49) = .24366 is not converged to within 2.4E-09
warning : 1 eigenvectors not converged after 1 attemps
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 2.44E-09, avg # of iterations = 14.2
potential mean squ. error = 1.2E-10 ryd^2
total energy = -137.43125557 ryd
total cpu time spent up to now is 1700.11 secs
iteration # 14 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
WARNING: e( 49) = .24397 is not converged to within 1.2E-09
warning : 1 eigenvectors not converged after 1 attemps
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.22E-09, avg # of iterations = 12.5
potential mean squ. error = 1.8E-12 ryd^2
total energy = -137.43160914 ryd
total cpu time spent up to now is 1777.42 secs
iteration # 15 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
WARNING: e( 49) = .24412 is not converged to within 6.1E-10
warning : 1 eigenvectors not converged after 1 attemps
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 6.10E-10, avg # of iterations = 14.2
potential mean squ. error = 1.8E-13 ryd^2
total energy = -137.43161492 ryd
total cpu time spent up to now is 1851.96 secs
iteration # 16 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
WARNING: e( 49) = .24406 is not converged to within 3.1E-10
warning : 1 eigenvectors not converged after 1 attemps
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 3.05E-10, avg # of iterations = 10.8
k = .1250 .1250 -.1188 (12696 PWs) bands (ev):
-13.3011 -13.3011 -8.9763 -8.6550 -8.6549 -7.9840 -6.5333 -5.9397
-5.9396 -5.6642 -5.6617 -4.7996 -4.7717 -4.6908 -4.6849 -4.5630
-3.5109 -3.5071 -3.2527 -3.2425 -2.9174 -2.9171 -2.5288 -2.5236
-2.4630 -2.2600 -1.6192 -1.5054 -1.3531 -1.2923 -1.2201 -1.1219
-1.0532 -.8876 -.1273 -.0989 .0382 .4802 .7703 .7873
1.0487 1.1152 1.3904 1.4134 1.7891 1.9948 2.7647 2.8538
2.8644 2.9081
k = .1250 .3750 -.1188 (12732 PWs) bands (ev):
-13.2913 -13.2912 -8.7276 -8.7275 -8.4188 -7.4294 -7.3106 -6.3267
-5.9840 -5.9122 -5.9107 -5.1192 -4.8885 -4.6452 -4.6401 -4.1478
-4.0435 -4.0411 -3.0799 -2.9978 -2.9959 -2.9791 -2.9614 -2.7096
-2.0000 -1.9458 -1.8293 -1.6450 -1.4311 -1.1782 -.9731 -.8519
-.7906 -.5958 -.3975 .1196 .2230 .3394 .4139 1.2611
1.3191 1.5224 1.6010 2.2476 2.2792 2.4190 2.7391 3.2032
3.3206 3.3406
k = .3750 .1250 -.1188 (12732 PWs) bands (ev):
-13.2988 -13.2987 -8.6503 -8.6501 -8.4191 -7.4299 -7.3108 -6.3289
-6.0116 -5.9701 -5.9441 -5.1193 -4.8938 -4.7638 -4.7507 -4.1478
-4.0417 -4.0411 -3.0783 -2.9789 -2.9777 -2.9527 -2.9399 -2.7089
-1.9991 -1.9454 -1.8416 -1.6453 -1.4348 -1.1821 -.9737 -.8514
-.8018 -.5978 -.3686 .1198 .2262 .3512 .4129 1.2808
1.3335 1.5237 1.5865 2.2493 2.2779 2.4182 2.7363 3.2040
3.2858 3.4102
k = .3750 .3750 -.1188 (12760 PWs) bands (ev):
-13.2890 -13.2890 -8.7214 -8.7213 -7.8638 -6.8774 -6.7608 -6.7586
-5.9455 -5.9439 -5.7807 -5.7729 -5.6643 -5.4334 -4.6893 -4.6323
-4.6319 -4.3484 -4.3390 -3.5072 -3.2695 -3.0381 -3.0304 -2.4531
-2.4159 -1.5678 -1.4682 -1.2133 -.8839 -.3652 -.3622 .0236
.1436 .1554 .6035 .6057 .8091 1.0224 1.0697 1.6284
1.7268 1.8676 1.9940 1.9985 2.2102 2.4208 2.4985 2.8331
3.1359 3.4227
the Fermi energy is 1.6103 ev
! total energy = -137.43161772 ryd
band energy sum = -21.74111650 ryd
one-electron contribution = -630.47394671 ryd
hartree contribution = 337.26407109 ryd
xc contribution = -50.62826491 ryd
ewald contribution = 206.40921862 ryd
scf accuracy < .00890636 ryd
potential mean squ. error = 5.6E-14 ryd^2
correction for metals = -.00269582 ryd
convergence has been achieved
Forces acting on atoms:
atom 1 type 2 force = .00000000 .00453537 .00218199
atom 2 type 3 force = .00001117 .00019208 -.00023975
atom 3 type 3 force = -.00001117 .00019208 -.00023975
atom 4 type 2 force = .00000000 -.00453537 .00218199
atom 5 type 3 force = .00001117 -.00019208 -.00023975
atom 6 type 3 force = -.00001117 -.00019208 -.00023975
atom 7 type 1 force = .00000000 .00000000 .00736771
atom 8 type 1 force = .00000000 .00000000 .00554892
atom 9 type 1 force = .00000000 .00000000 .00550803
atom 10 type 1 force = .00000000 .00000000 .00616217
atom 11 type 1 force = .00015270 .00017328 .00701243
atom 12 type 1 force = .00015270 -.00017328 .00701243
atom 13 type 1 force = -.00015270 .00017328 .00701243
atom 14 type 1 force = -.00015270 -.00017328 .00701243
atom 15 type 1 force = .00000000 .00000000 .00000000
atom 16 type 1 force = .00000000 .00000000 .00000000
atom 17 type 1 force = .00000000 .00000000 .00000000
atom 18 type 1 force = .00000000 .00000000 .00000000
atom 19 type 1 force = -.00015270 -.00017328 -.00701243
atom 20 type 1 force = -.00015270 .00017328 -.00701243
atom 21 type 1 force = .00015270 -.00017328 -.00701243
atom 22 type 1 force = .00015270 .00017328 -.00701243
atom 23 type 1 force = .00000000 .00000000 -.00736771
atom 24 type 1 force = .00000000 .00000000 -.00554892
atom 25 type 1 force = .00000000 .00000000 -.00550803
atom 26 type 1 force = .00000000 .00000000 -.00616217
atom 27 type 2 force = .00000000 .00453537 -.00218199
atom 28 type 3 force = .00001117 .00019208 .00023975
atom 29 type 3 force = -.00001117 .00019208 .00023975
atom 30 type 2 force = .00000000 -.00453537 -.00218199
atom 31 type 3 force = .00001117 -.00019208 .00023975
atom 32 type 3 force = -.00001117 -.00019208 .00023975
Total force = .138294 Total SCF correction = .003840
forces : 19.34s CPU
EPSE = .10E-03 EPSF = .10E-02 UPSCALE = 30.00
------------------------------------------------------------------------
Search of equilibrium positions: iteration # 1, scf threshold 2.01E-15
.500000000 .616306481 1.318201150 2
.661601263 .715880633 1.317977898 3
.338398737 .715880633 1.317977898 3
.500000000 .383693519 1.318201150 2
.661601263 .284119367 1.317977898 3
.338398737 .284119367 1.317977898 3
.500000000 .500000000 .708982105 1
.500000000 .000000000 .708814436 1
.000000000 .500000000 .708810667 1
.000000000 .000000000 .708870970 1
-.249985923 -.249984026 .353649427 1
-.249985923 .249984026 .353649427 1
.249985923 -.249984026 .353649427 1
.249985923 .249984026 .353649427 1
.500000000 .500000000 .000000000 1
.500000000 .000000000 .000000000 1
.000000000 .500000000 .000000000 1
.000000000 .000000000 .000000000 1
.249985923 .249984026 -.353649427 1
.249985923 -.249984026 -.353649427 1
-.249985923 .249984026 -.353649427 1
-.249985923 -.249984026 -.353649427 1
-.500000000 -.500000000 -.708982105 1
-.500000000 .000000000 -.708814436 1
.000000000 -.500000000 -.708810667 1
.000000000 .000000000 -.708870970 1
.500000000 .616306481 -1.318201150 2
.661601263 .715880633 -1.317977898 3
.338398737 .715880633 -1.317977898 3
.500000000 .383693519 -1.318201150 2
.661601263 .284119367 -1.317977898 3
.338398737 .284119367 -1.317977898 3
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1958.85 secs
iteration # 1 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 2.01E-07, avg # of iterations = 6.2
potential mean squ. error = 3.0E-11 ryd^2
total energy = -137.43218346 ryd
total cpu time spent up to now is 2025.10 secs
iteration # 2 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 5.47E-09, avg # of iterations = 10.8
potential mean squ. error = 1.2E-09 ryd^2
total energy = -137.42903199 ryd
total cpu time spent up to now is 2098.79 secs
iteration # 3 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 2.74E-09, avg # of iterations = 12.0
potential mean squ. error = 2.9E-12 ryd^2
total energy = -137.43228552 ryd
total cpu time spent up to now is 2173.46 secs
iteration # 4 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.37E-09, avg # of iterations = 6.0
potential mean squ. error = 3.5E-13 ryd^2
total energy = -137.43229548 ryd
total cpu time spent up to now is 2244.39 secs
iteration # 5 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 5.94E-10, avg # of iterations = 5.0
potential mean squ. error = 8.8E-14 ryd^2
total energy = -137.43229705 ryd
total cpu time spent up to now is 2305.71 secs
iteration # 6 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 2.97E-10, avg # of iterations = 3.5
potential mean squ. error = 2.4E-14 ryd^2
total energy = -137.43229726 ryd
total cpu time spent up to now is 2350.92 secs
iteration # 7 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.48E-10, avg # of iterations = 4.2
k = .1250 .1250 -.1188 (12696 PWs) bands (ev):
-13.2807 -13.2806 -8.9660 -8.6708 -8.6708 -7.9817 -6.5317 -5.9422
-5.9422 -5.6537 -5.6515 -4.7841 -4.7540 -4.6883 -4.6825 -4.5589
-3.5004 -3.4968 -3.2510 -3.2408 -2.9448 -2.9445 -2.5263 -2.5214
-2.4524 -2.2606 -1.6108 -1.5026 -1.3507 -1.2830 -1.2140 -1.1202
-1.0477 -.8767 -.1248 -.0983 .0406 .4899 .7725 .7895
1.0458 1.1131 1.3922 1.4166 1.7912 2.0058 2.7619 2.8520
2.8617 2.9057
k = .1250 .3750 -.1188 (12732 PWs) bands (ev):
-13.2706 -13.2706 -8.7435 -8.7434 -8.4085 -7.4270 -7.3003 -6.3243
-5.9826 -5.9146 -5.9130 -5.1088 -4.8869 -4.6271 -4.6219 -4.1454
-4.0413 -4.0306 -3.0793 -3.0227 -3.0192 -2.9687 -2.9631 -2.7080
-1.9976 -1.9355 -1.8262 -1.6434 -1.4178 -1.1706 -.9706 -.8412
-.7875 -.5941 -.3974 .1220 .2248 .3389 .4157 1.2609
1.3198 1.5238 1.5985 2.2581 2.2817 2.4256 2.7401 3.2055
3.3182 3.3326
k = .3750 .1250 -.1188 (12732 PWs) bands (ev):
-13.2783 -13.2782 -8.6661 -8.6660 -8.4088 -7.4276 -7.3005 -6.3266
-6.0119 -5.9726 -5.9447 -5.1089 -4.8915 -4.7463 -4.7338 -4.1454
-4.0395 -4.0306 -3.0765 -2.9866 -2.9797 -2.9683 -2.9552 -2.7073
-1.9967 -1.9350 -1.8382 -1.6436 -1.4215 -1.1751 -.9713 -.8408
-.7990 -.5961 -.3681 .1222 .2283 .3506 .4147 1.2824
1.3327 1.5251 1.5838 2.2599 2.2803 2.4247 2.7373 3.2063
3.2826 3.4035
k = .3750 .3750 -.1188 (12760 PWs) bands (ev):
-13.2683 -13.2683 -8.7373 -8.7373 -7.8535 -6.8751 -6.7504 -6.7483
-5.9479 -5.9463 -5.7782 -5.7708 -5.6539 -5.4318 -4.6869 -4.6141
-4.6138 -4.3467 -4.3374 -3.5052 -3.2685 -3.0643 -3.0563 -2.4510
-2.4137 -1.5583 -1.4608 -1.2040 -.8821 -.3550 -.3514 .0215
.1539 .1553 .6062 .6079 .8074 1.0230 1.0721 1.6359
1.7242 1.8661 1.9956 2.0000 2.2212 2.4226 2.5007 2.8308
3.1383 3.4270
the Fermi energy is 1.6110 ev
! total energy = -137.43229733 ryd
band energy sum = -21.72315387 ryd
one-electron contribution = -629.26244394 ryd
hartree contribution = 336.65494437 ryd
xc contribution = -50.61702053 ryd
ewald contribution = 205.79501753 ryd
scf accuracy < -.00102707 ryd
potential mean squ. error = 1.4E-15 ryd^2
correction for metals = -.00279475 ryd
convergence has been achieved
Forces acting on atoms:
atom 1 type 2 force = .00000000 -.00736206 .00184798
atom 2 type 3 force = .00108390 .00111919 -.00010196
atom 3 type 3 force = -.00108390 .00111919 -.00010196
atom 4 type 2 force = .00000000 .00736206 .00184798
atom 5 type 3 force = .00108390 -.00111919 -.00010196
atom 6 type 3 force = -.00108390 -.00111919 -.00010196
atom 7 type 1 force = .00000000 .00000000 .00735558
atom 8 type 1 force = .00000000 .00000000 .00558125
atom 9 type 1 force = .00000000 .00000000 .00553656
atom 10 type 1 force = .00000000 .00000000 .00616925
atom 11 type 1 force = .00011748 .00014805 .00648542
atom 12 type 1 force = .00011748 -.00014805 .00648542
atom 13 type 1 force = -.00011748 .00014805 .00648542
atom 14 type 1 force = -.00011748 -.00014805 .00648542
atom 15 type 1 force = .00000000 .00000000 .00000000
atom 16 type 1 force = .00000000 .00000000 .00000000
atom 17 type 1 force = .00000000 .00000000 .00000000
atom 18 type 1 force = .00000000 .00000000 .00000000
atom 19 type 1 force = -.00011748 -.00014805 -.00648542
atom 20 type 1 force = -.00011748 .00014805 -.00648542
atom 21 type 1 force = .00011748 -.00014805 -.00648542
atom 22 type 1 force = .00011748 .00014805 -.00648542
atom 23 type 1 force = .00000000 .00000000 -.00735558
atom 24 type 1 force = .00000000 .00000000 -.00558125
atom 25 type 1 force = .00000000 .00000000 -.00553656
atom 26 type 1 force = .00000000 .00000000 -.00616925
atom 27 type 2 force = .00000000 -.00736206 -.00184798
atom 28 type 3 force = .00108390 .00111919 .00010196
atom 29 type 3 force = -.00108390 .00111919 .00010196
atom 30 type 2 force = .00000000 .00736206 -.00184798
atom 31 type 3 force = .00108390 -.00111919 .00010196
atom 32 type 3 force = -.00108390 -.00111919 .00010196
Total force = .158573 Total SCF correction = .000626
forces : 39.07s CPU ( 2 calls, 19.535 s avg)
searching for next position (pslinmin)...
Eold = -137.43161772
Etot = -137.43229733
DEold = -.02833138
DEtot = -.01962875
linmin: 3rd order interpolation
Enext = -137.43291649 Xnext= 3.218404
------------------------------------------------------------------------
Search of equilibrium positions: iteration # 2, scf threshold 9.88E-15
.500000000 .617233995 1.318647382 2
.661603548 .715919915 1.317928868 3
.338396452 .715919915 1.317928868 3
.500000000 .382766005 1.318647382 2
.661603548 .284080085 1.317928868 3
.338396452 .284080085 1.317928868 3
.500000000 .500000000 .710488852 1
.500000000 .000000000 .709949227 1
.000000000 .500000000 .709937096 1
.000000000 .000000000 .710131175 1
-.249954696 -.249948590 .355083516 1
-.249954696 .249948590 .355083516 1
.249954696 -.249948590 .355083516 1
.249954696 .249948590 .355083516 1
.500000000 .500000000 .000000000 1
.500000000 .000000000 .000000000 1
.000000000 .500000000 .000000000 1
.000000000 .000000000 .000000000 1
.249954696 .249948590 -.355083516 1
.249954696 -.249948590 -.355083516 1
-.249954696 .249948590 -.355083516 1
-.249954696 -.249948590 -.355083516 1
-.500000000 -.500000000 -.710488852 1
-.500000000 .000000000 -.709949227 1
.000000000 -.500000000 -.709937096 1
.000000000 .000000000 -.710131175 1
.500000000 .617233995 -1.318647382 2
.661603548 .715919915 -1.317928868 3
.338396452 .715919915 -1.317928868 3
.500000000 .382766005 -1.318647382 2
.661603548 .284080085 -1.317928868 3
.338396452 .284080085 -1.317928868 3
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2434.80 secs
iteration # 1 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 9.88E-07, avg # of iterations = 6.2
potential mean squ. error = 6.2E-11 ryd^2
total energy = -137.43263298 ryd
total cpu time spent up to now is 2501.74 secs
iteration # 2 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 7.89E-09, avg # of iterations = 11.2
potential mean squ. error = 2.7E-09 ryd^2
total energy = -137.42545328 ryd
total cpu time spent up to now is 2580.70 secs
iteration # 3 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 3.94E-09, avg # of iterations = 12.5
potential mean squ. error = 2.3E-11 ryd^2
total energy = -137.43285374 ryd
total cpu time spent up to now is 2658.57 secs
iteration # 4 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.97E-09, avg # of iterations = 7.5
potential mean squ. error = 1.4E-12 ryd^2
total energy = -137.43293345 ryd
total cpu time spent up to now is 2725.48 secs
iteration # 5 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 9.86E-10, avg # of iterations = 6.2
potential mean squ. error = 3.0E-13 ryd^2
total energy = -137.43293907 ryd
total cpu time spent up to now is 2795.15 secs
iteration # 6 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 4.93E-10, avg # of iterations = 4.8
potential mean squ. error = 3.7E-14 ryd^2
total energy = -137.43293993 ryd
total cpu time spent up to now is 2849.21 secs
iteration # 7 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.92E-10, avg # of iterations = 4.5
k = .1250 .1250 -.1188 (12696 PWs) bands (ev):
-13.2378 -13.2378 -8.9443 -8.7074 -8.7073 -7.9774 -6.5289 -5.9506
-5.9506 -5.6316 -5.6298 -4.7526 -4.7167 -4.6833 -4.6779 -4.5498
-3.4783 -3.4752 -3.2479 -3.2376 -3.0077 -3.0072 -2.5216 -2.5174
-2.4301 -2.2628 -1.5933 -1.4971 -1.3462 -1.2634 -1.2006 -1.1171
-1.0351 -.8538 -.1202 -.0970 .0451 .5105 .7766 .7938
1.0386 1.1078 1.3954 1.4228 1.7953 2.0293 2.7551 2.8474
2.8528 2.9023
k = .1250 .3750 -.1188 (12732 PWs) bands (ev):
-13.2274 -13.2274 -8.7802 -8.7801 -8.3868 -7.4228 -7.2785 -6.3200
-5.9801 -5.9227 -5.9208 -5.0868 -4.8839 -4.5885 -4.5832 -4.1409
-4.0372 -4.0085 -3.0960 -3.0843 -3.0575 -2.9614 -2.9469 -2.7050
-1.9931 -1.9138 -1.8201 -1.6405 -1.3888 -1.1537 -.9660 -.8188
-.7814 -.5911 -.3975 .1265 .2281 .3377 .4189 1.2592
1.3212 1.5263 1.5923 2.2803 2.2863 2.4383 2.7424 3.2096
3.3125 3.3142
k = .3750 .1250 -.1188 (12732 PWs) bands (ev):
-13.2354 -13.2354 -8.7027 -8.7026 -8.3871 -7.4233 -7.2787 -6.3224
-6.0149 -5.9809 -5.9473 -5.0869 -4.8874 -4.7093 -4.6976 -4.1410
-4.0353 -4.0085 -3.0771 -3.0415 -3.0346 -2.9602 -2.9465 -2.7044
-1.9923 -1.9134 -1.8318 -1.6406 -1.3923 -1.1595 -.9667 -.8182
-.7935 -.5929 -.3673 .1267 .2322 .3490 .4179 1.2852
1.3307 1.5277 1.5772 2.2822 2.2849 2.4372 2.7398 3.2104
3.2749 3.3882
k = .3750 .3750 -.1188 (12760 PWs) bands (ev):
-13.2251 -13.2250 -8.7741 -8.7741 -7.8318 -6.8708 -6.7284 -6.7267
-5.9558 -5.9544 -5.7734 -5.7670 -5.6319 -5.4289 -4.6824 -4.5755
-4.5754 -4.3436 -4.3344 -3.5015 -3.2677 -3.1246 -3.1152 -2.4470
-2.4093 -1.5380 -1.4457 -1.1826 -.8780 -.3335 -.3285 .0162
.1530 .1776 .6111 .6120 .8032 1.0231 1.0766 1.6518
1.7179 1.8625 1.9984 2.0025 2.2443 2.4257 2.5046 2.8250
3.1427 3.4348
the Fermi energy is 1.6119 ev
! total energy = -137.43294004 ryd
band energy sum = -21.69011382 ryd
one-electron contribution = -626.59744918 ryd
hartree contribution = 335.32277220 ryd
xc contribution = -50.59283786 ryd
ewald contribution = 204.43758647 ryd
scf accuracy < -.00161257 ryd
potential mean squ. error = 1.8E-15 ryd^2
correction for metals = -.00301166 ryd
convergence has been achieved
Forces acting on atoms:
atom 1 type 2 force = .00000000 -.03279827 .00113583
atom 2 type 3 force = .00346222 .00315173 .00020533
atom 3 type 3 force = -.00346222 .00315173 .00020533
atom 4 type 2 force = .00000000 .03279827 .00113583
atom 5 type 3 force = .00346222 -.00315173 .00020533
atom 6 type 3 force = -.00346222 -.00315173 .00020533
atom 7 type 1 force = .00000000 .00000000 .00731484
atom 8 type 1 force = .00000000 .00000000 .00565408
atom 9 type 1 force = .00000000 .00000000 .00558921
atom 10 type 1 force = .00000000 .00000000 .00619614
atom 11 type 1 force = .00002660 .00005532 .00532103
atom 12 type 1 force = .00002660 -.00005532 .00532103
atom 13 type 1 force = -.00002660 .00005532 .00532103
atom 14 type 1 force = -.00002660 -.00005532 .00532103
atom 15 type 1 force = .00000000 .00000000 .00000000
atom 16 type 1 force = .00000000 .00000000 .00000000
atom 17 type 1 force = .00000000 .00000000 .00000000
atom 18 type 1 force = .00000000 .00000000 .00000000
atom 19 type 1 force = -.00002660 -.00005532 -.00532103
atom 20 type 1 force = -.00002660 .00005532 -.00532103
atom 21 type 1 force = .00002660 -.00005532 -.00532103
atom 22 type 1 force = .00002660 .00005532 -.00532103
atom 23 type 1 force = .00000000 .00000000 -.00731484
atom 24 type 1 force = .00000000 .00000000 -.00565408
atom 25 type 1 force = .00000000 .00000000 -.00558921
atom 26 type 1 force = .00000000 .00000000 -.00619614
atom 27 type 2 force = .00000000 -.03279827 -.00113583
atom 28 type 3 force = .00346222 .00315173 -.00020533
atom 29 type 3 force = -.00346222 .00315173 -.00020533
atom 30 type 2 force = .00000000 .03279827 -.00113583
atom 31 type 3 force = .00346222 -.00315173 -.00020533
atom 32 type 3 force = -.00346222 -.00315173 -.00020533
Total force = .283023 Total SCF correction = .000882
forces : 59.16s CPU ( 3 calls, 19.720 s avg)
------------------------------------------------------------------------
Search of equilibrium positions: iteration # 3, scf threshold 1.00E-13
.500000000 .616936224 1.320117235 2
.661940693 .716340333 1.317798848 3
.338059307 .716340333 1.317798848 3
.500000000 .383063776 1.320117235 2
.661940693 .283659667 1.317798848 3
.338059307 .283659667 1.317798848 3
.500000000 .500000000 .715783784 1
.500000000 .000000000 .713950878 1
.000000000 .500000000 .713907047 1
.000000000 .000000000 .714567179 1
-.249856877 -.249835191 .359966617 1
-.249856877 .249835191 .359966617 1
.249856877 -.249835191 .359966617 1
.249856877 .249835191 .359966617 1
.500000000 .500000000 .000000000 1
.500000000 .000000000 .000000000 1
.000000000 .500000000 .000000000 1
.000000000 .000000000 .000000000 1
.249856877 .249835191 -.359966617 1
.249856877 -.249835191 -.359966617 1
-.249856877 .249835191 -.359966617 1
-.249856877 -.249835191 -.359966617 1
-.500000000 -.500000000 -.715783784 1
-.500000000 .000000000 -.713950878 1
.000000000 -.500000000 -.713907047 1
.000000000 .000000000 -.714567179 1
.500000000 .616936224 -1.320117235 2
.661940693 .716340333 -1.317798848 3
.338059307 .716340333 -1.317798848 3
.500000000 .383063776 -1.320117235 2
.661940693 .283659667 -1.317798848 3
.338059307 .283659667 -1.317798848 3
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2936.58 secs
iteration # 1 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.00E-05, avg # of iterations = 5.0
potential mean squ. error = 9.0E-10 ryd^2
total energy = -137.43426390 ryd
total cpu time spent up to now is 2995.87 secs
iteration # 2 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 3.00E-08, avg # of iterations = 13.2
potential mean squ. error = 3.8E-08 ryd^2
total energy = -137.33462849 ryd
total cpu time spent up to now is 3087.12 secs
iteration # 3 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.50E-08, avg # of iterations = 13.2
potential mean squ. error = 1.3E-10 ryd^2
total energy = -137.43678916 ryd
total cpu time spent up to now is 3174.83 secs
iteration # 4 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 7.50E-09, avg # of iterations = 6.5
potential mean squ. error = 8.5E-12 ryd^2
total energy = -137.43717456 ryd
total cpu time spent up to now is 3240.97 secs
iteration # 5 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 2.92E-09, avg # of iterations = 5.2
potential mean squ. error = 8.1E-13 ryd^2
total energy = -137.43721568 ryd
total cpu time spent up to now is 3308.30 secs
iteration # 6 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 8.98E-10, avg # of iterations = 6.0
k = .1250 .1250 -.1188 (12696 PWs) bands (ev):
-13.2520 -13.2520 -8.8755 -8.6846 -8.6845 -7.9658 -6.5226 -5.9350
-5.9349 -5.5614 -5.5610 -4.7717 -4.7377 -4.6699 -4.6673 -4.5424
-3.4091 -3.4076 -3.2394 -3.2289 -2.9767 -2.9762 -2.5087 -2.5069
-2.3598 -2.2895 -1.6096 -1.4842 -1.3344 -1.2776 -1.1994 -1.1094
-1.0370 -.7813 -.1182 -.1081 .0576 .5764 .7868 .8033
1.0105 1.0817 1.4039 1.4409 1.8054 2.1038 2.7340 2.8022
2.8264 2.8998
k = .1250 .3750 -.1188 (12732 PWs) bands (ev):
-13.2417 -13.2416 -8.7580 -8.7580 -8.3179 -7.4111 -7.2093 -6.3081
-5.9734 -5.9068 -5.9051 -5.0172 -4.8772 -4.6093 -4.6033 -4.1287
-4.0278 -3.9384 -3.0744 -3.0550 -3.0378 -2.9516 -2.8782 -2.6961
-1.9814 -1.8662 -1.8253 -1.6329 -1.4125 -1.1770 -.9534 -.7708
-.7497 -.5840 -.4185 .1388 .2336 .3225 .4269 1.2462
1.3233 1.5322 1.5658 2.2986 2.3503 2.4668 2.7576 3.2207
3.2585 3.2936
k = .3750 .1250 -.1188 (12732 PWs) bands (ev):
-13.2496 -13.2496 -8.6798 -8.6797 -8.3182 -7.4117 -7.2096 -6.3108
-6.0051 -5.9655 -5.9355 -5.0172 -4.8822 -4.7304 -4.7165 -4.1288
-4.0258 -3.9384 -3.0627 -3.0114 -3.0079 -2.9493 -2.8777 -2.6956
-1.9804 -1.8723 -1.8302 -1.6328 -1.4164 -1.1830 -.9542 -.7824
-.7488 -.5853 -.3891 .1390 .2408 .3309 .4259 1.2847
1.3205 1.5335 1.5506 2.2971 2.3526 2.4649 2.7556 3.2209
3.2561 3.3278
k = .3750 .3750 -.1188 (12760 PWs) bands (ev):
-13.2393 -13.2393 -8.7518 -8.7518 -7.7628 -6.8591 -6.6584 -6.6582
-5.9407 -5.9389 -5.7601 -5.7560 -5.5624 -5.4222 -4.6704 -4.5957
-4.5956 -4.3364 -4.3275 -3.4924 -3.2600 -3.0963 -3.0869 -2.4401
-2.3983 -1.5667 -1.4520 -1.1872 -.9017 -.2674 -.2567 -.0045
.1312 .2505 .6226 .6253 .7812 1.0148 1.0891 1.6962
1.7042 1.8420 2.0055 2.0083 2.3178 2.4342 2.5146 2.8059
3.1551 3.4542
the Fermi energy is 1.6108 ev
! total energy = -137.43721795 ryd
band energy sum = -21.60108592 ryd
one-electron contribution = -618.26772868 ryd
hartree contribution = 331.16867369 ryd
xc contribution = -50.53432830 ryd
ewald contribution = 200.19984512 ryd
scf accuracy < .00705800 ryd
potential mean squ. error = 2.6E-14 ryd^2
correction for metals = -.00367978 ryd
convergence has been achieved
Forces acting on atoms:
atom 1 type 2 force = .00000000 -.02056486 -.00100692
atom 2 type 3 force = -.00052615 .00026219 .00122651
atom 3 type 3 force = .00052615 .00026219 .00122651
atom 4 type 2 force = .00000000 .02056486 -.00100692
atom 5 type 3 force = -.00052615 -.00026219 .00122651
atom 6 type 3 force = .00052615 -.00026219 .00122651
atom 7 type 1 force = .00000000 .00000000 .00660293
atom 8 type 1 force = .00000000 .00000000 .00570756
atom 9 type 1 force = .00000000 .00000000 .00568240
atom 10 type 1 force = .00000000 .00000000 .00619140
atom 11 type 1 force = -.00026764 -.00024420 .00158242
atom 12 type 1 force = -.00026764 .00024420 .00158242
atom 13 type 1 force = .00026764 -.00024420 .00158242
atom 14 type 1 force = .00026764 .00024420 .00158242
atom 15 type 1 force = .00000000 .00000000 .00000000
atom 16 type 1 force = .00000000 .00000000 .00000000
atom 17 type 1 force = .00000000 .00000000 .00000000
atom 18 type 1 force = .00000000 .00000000 .00000000
atom 19 type 1 force = .00026764 .00024420 -.00158242
atom 20 type 1 force = .00026764 -.00024420 -.00158242
atom 21 type 1 force = -.00026764 .00024420 -.00158242
atom 22 type 1 force = -.00026764 -.00024420 -.00158242
atom 23 type 1 force = .00000000 .00000000 -.00660293
atom 24 type 1 force = .00000000 .00000000 -.00570756
atom 25 type 1 force = .00000000 .00000000 -.00568240
atom 26 type 1 force = .00000000 .00000000 -.00619140
atom 27 type 2 force = .00000000 -.02056486 .00100692
atom 28 type 3 force = -.00052615 .00026219 -.00122651
atom 29 type 3 force = .00052615 .00026219 -.00122651
atom 30 type 2 force = .00000000 .02056486 .00100692
atom 31 type 3 force = -.00052615 -.00026219 -.00122651
atom 32 type 3 force = .00052615 -.00026219 -.00122651
Total force = .167529 Total SCF correction = .003408
forces : 78.77s CPU ( 4 calls, 19.692 s avg)
searching for next position (pslinmin)...
Eold = -137.43294004
Etot = -137.43721795
DEold = -.02606402
DEtot = -.01545521
linmin: 3rd order interpolation
Enext = -137.43957681 Xnext= 2.486284
------------------------------------------------------------------------
Search of equilibrium positions: iteration # 4, scf threshold 1.00E-13
.500000000 .616493652 1.322301853 2
.662441784 .716965194 1.317605603 3
.337558216 .716965194 1.317605603 3
.500000000 .383506348 1.322301853 2
.662441784 .283034806 1.317605603 3
.337558216 .283034806 1.317605603 3
.500000000 .500000000 .723653558 1
.500000000 .000000000 .719898467 1
.000000000 .500000000 .719807520 1
.000000000 .000000000 .721160340 1
-.249711492 -.249666648 .367224292 1
-.249711492 .249666648 .367224292 1
.249711492 -.249666648 .367224292 1
.249711492 .249666648 .367224292 1
.500000000 .500000000 .000000000 1
.500000000 .000000000 .000000000 1
.000000000 .500000000 .000000000 1
.000000000 .000000000 .000000000 1
.249711492 .249666648 -.367224292 1
.249711492 -.249666648 -.367224292 1
-.249711492 .249666648 -.367224292 1
-.249711492 -.249666648 -.367224292 1
-.500000000 -.500000000 -.723653558 1
-.500000000 .000000000 -.719898467 1
.000000000 -.500000000 -.719807520 1
.000000000 .000000000 -.721160340 1
.500000000 .616493652 -1.322301853 2
.662441784 .716965194 -1.317605603 3
.337558216 .716965194 -1.317605603 3
.500000000 .383506348 -1.322301853 2
.662441784 .283034806 -1.317605603 3
.337558216 .283034806 -1.317605603 3
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3409.80 secs
iteration # 1 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.00E-05, avg # of iterations = 6.0
potential mean squ. error = 2.2E-09 ryd^2
total energy = -137.43268091 ryd
total cpu time spent up to now is 3473.72 secs
iteration # 2 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 4.66E-08, avg # of iterations = 13.2
potential mean squ. error = 9.4E-08 ryd^2
total energy = -137.18957963 ryd
total cpu time spent up to now is 3565.94 secs
iteration # 3 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 2.33E-08, avg # of iterations = 13.5
potential mean squ. error = 2.7E-10 ryd^2
total energy = -137.43872861 ryd
total cpu time spent up to now is 3654.20 secs
iteration # 4 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.17E-08, avg # of iterations = 6.5
potential mean squ. error = 1.8E-11 ryd^2
total energy = -137.43955916 ryd
total cpu time spent up to now is 3723.66 secs
iteration # 5 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 4.24E-09, avg # of iterations = 5.2
potential mean squ. error = 1.4E-12 ryd^2
total energy = -137.43964643 ryd
total cpu time spent up to now is 3789.45 secs
iteration # 6 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.18E-09, avg # of iterations = 6.0
k = .1250 .1250 -.1188 (12696 PWs) bands (ev):
-13.2747 -13.2747 -8.7766 -8.6502 -8.6501 -7.9482 -6.5106 -5.9115
-5.9114 -5.4627 -5.4602 -4.8018 -4.7695 -4.6524 -4.6483 -4.5277
-3.3154 -3.3147 -3.2190 -3.2092 -2.9299 -2.9294 -2.4911 -2.4891
-2.3317 -2.2564 -1.6359 -1.4646 -1.3142 -1.3022 -1.1934 -1.0951
-1.0347 -.6781 -.1473 -.0890 .0761 .6728 .8050 .8203
.9691 1.0433 1.4197 1.4677 1.8230 2.2107 2.7050 2.7168
2.7979 2.9085
k = .1250 .3750 -.1188 (12732 PWs) bands (ev):
-13.2646 -13.2646 -8.7248 -8.7247 -8.2188 -7.3934 -7.1100 -6.2901
-5.9610 -5.8828 -5.8812 -4.9173 -4.8647 -4.6408 -4.6336 -4.1102
-4.0110 -3.8380 -3.0484 -3.0107 -3.0023 -2.9336 -2.7845 -2.6758
-1.9639 -1.8963 -1.7385 -1.6168 -1.4481 -1.2126 -.9344 -.7521
-.6549 -.5701 -.4460 .1574 .2342 .3127 .4418 1.2228
1.3361 1.5257 1.5447 2.3193 2.4472 2.4794 2.8081 3.1753
3.2351 3.2697
k = .3750 .1250 -.1188 (12732 PWs) bands (ev):
-13.2723 -13.2723 -8.6454 -8.6453 -8.2191 -7.3941 -7.1103 -6.2931
-5.9899 -5.9423 -5.9156 -4.9173 -4.8734 -4.7625 -4.7433 -4.1105
-4.0087 -3.8379 -3.0426 -2.9687 -2.9660 -2.9277 -2.7836 -2.6757
-1.9627 -1.9066 -1.7387 -1.6165 -1.4526 -1.2188 -.9352 -.7631
-.6519 -.5710 -.4188 .1574 .2490 .3137 .4407 1.2667
1.3281 1.5106 1.5458 2.3178 2.4514 2.4754 2.8069 3.2212
3.2384 3.2455
k = .3750 .3750 -.1188 (12760 PWs) bands (ev):
-13.2623 -13.2623 -8.7184 -8.7184 -7.6636 -6.8414 -6.5602 -6.5575
-5.9180 -5.9157 -5.7407 -5.7385 -5.4625 -5.4097 -4.6529 -4.6261
-4.6256 -4.3230 -4.3144 -3.4761 -3.2461 -3.0536 -3.0442 -2.4274
-2.3791 -1.6102 -1.4640 -1.1887 -.9372 -.1836 -.1553 -.0251
.1002 .3543 .6385 .6465 .7511 .9951 1.1076 1.6664
1.7864 1.8144 2.0186 2.0202 2.4218 2.4502 2.5293 2.7812
3.1733 3.4562
the Fermi energy is 1.6110 ev
! total energy = -137.43965040 ryd
band energy sum = -21.46915540 ryd
one-electron contribution = -606.03668436 ryd
hartree contribution = 325.06522245 ryd
xc contribution = -50.44865745 ryd
ewald contribution = 193.98471467 ryd
scf accuracy < .01078250 ryd
potential mean squ. error = 6.3E-14 ryd^2
correction for metals = -.00424570 ryd
convergence has been achieved
Forces acting on atoms:
atom 1 type 2 force = .00000000 -.00213020 -.00445410
atom 2 type 3 force = -.00633241 -.00400675 .00287126
atom 3 type 3 force = .00633241 -.00400675 .00287126
atom 4 type 2 force = .00000000 .00213020 -.00445410
atom 5 type 3 force = -.00633241 .00400675 .00287126
atom 6 type 3 force = .00633241 .00400675 .00287126
atom 7 type 1 force = .00000000 .00000000 .00551860
atom 8 type 1 force = .00000000 .00000000 .00576442
atom 9 type 1 force = .00000000 .00000000 .00580142
atom 10 type 1 force = .00000000 .00000000 .00617765
atom 11 type 1 force = -.00071557 -.00069611 -.00353517
atom 12 type 1 force = -.00071557 .00069611 -.00353517
atom 13 type 1 force = .00071557 -.00069611 -.00353517
atom 14 type 1 force = .00071557 .00069611 -.00353517
atom 15 type 1 force = .00000000 .00000000 .00000000
atom 16 type 1 force = .00000000 .00000000 .00000000
atom 17 type 1 force = .00000000 .00000000 .00000000
atom 18 type 1 force = .00000000 .00000000 .00000000
atom 19 type 1 force = .00071557 .00069611 .00353517
atom 20 type 1 force = .00071557 -.00069611 .00353517
atom 21 type 1 force = -.00071557 .00069611 .00353517
atom 22 type 1 force = -.00071557 -.00069611 .00353517
atom 23 type 1 force = .00000000 .00000000 -.00551860
atom 24 type 1 force = .00000000 .00000000 -.00576442
atom 25 type 1 force = .00000000 .00000000 -.00580142
atom 26 type 1 force = .00000000 .00000000 -.00617765
atom 27 type 2 force = .00000000 -.00213020 .00445410
atom 28 type 3 force = -.00633241 -.00400675 -.00287126
atom 29 type 3 force = .00633241 -.00400675 -.00287126
atom 30 type 2 force = .00000000 .00213020 .00445410
atom 31 type 3 force = -.00633241 .00400675 -.00287126
atom 32 type 3 force = .00633241 .00400675 -.00287126
Total force = .218119 Total SCF correction = .004399
forces : 98.24s CPU ( 5 calls, 19.648 s avg)
------------------------------------------------------------------------
Search of equilibrium positions: iteration # 5, scf threshold 8.38E-15
.500000000 .616293120 1.322225990 2
.661919020 .716680958 1.317844244 3
.338080980 .716680958 1.317844244 3
.500000000 .383706880 1.322225990 2
.661919020 .283319042 1.317844244 3
.338080980 .283319042 1.317844244 3
.500000000 .500000000 .725397976 1
.500000000 .000000000 .721366174 1
.000000000 .500000000 .721271404 1
.000000000 .000000000 .722767562 1
-.249755789 -.249705524 .368026331 1
-.249755789 .249705524 .368026331 1
.249755789 -.249705524 .368026331 1
.249755789 .249705524 .368026331 1
.500000000 .500000000 .000000000 1
.500000000 .000000000 .000000000 1
.000000000 .500000000 .000000000 1
.000000000 .000000000 .000000000 1
.249755789 .249705524 -.368026331 1
.249755789 -.249705524 -.368026331 1
-.249755789 .249705524 -.368026331 1
-.249755789 -.249705524 -.368026331 1
-.500000000 -.500000000 -.725397976 1
-.500000000 .000000000 -.721366174 1
.000000000 -.500000000 -.721271404 1
.000000000 .000000000 -.722767562 1
.500000000 .616293120 -1.322225990 2
.661919020 .716680958 -1.317844244 3
.338080980 .716680958 -1.317844244 3
.500000000 .383706880 -1.322225990 2
.661919020 .283319042 -1.317844244 3
.338080980 .283319042 -1.317844244 3
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 3893.85 secs
iteration # 1 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 8.38E-07, avg # of iterations = 4.8
potential mean squ. error = 1.1E-10 ryd^2
total energy = -137.44021625 ryd
total cpu time spent up to now is 3952.32 secs
iteration # 2 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.05E-08, avg # of iterations = 12.8
potential mean squ. error = 3.1E-09 ryd^2
total energy = -137.43281620 ryd
total cpu time spent up to now is 4038.70 secs
iteration # 3 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 5.25E-09, avg # of iterations = 12.2
potential mean squ. error = 2.5E-11 ryd^2
total energy = -137.44044026 ryd
total cpu time spent up to now is 4118.51 secs
iteration # 4 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 2.62E-09, avg # of iterations = 6.5
potential mean squ. error = 1.5E-11 ryd^2
total energy = -137.44047432 ryd
total cpu time spent up to now is 4188.03 secs
iteration # 5 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.31E-09, avg # of iterations = 7.5
potential mean squ. error = 8.5E-13 ryd^2
total energy = -137.44052742 ryd
total cpu time spent up to now is 4254.02 secs
iteration # 6 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 6.56E-10, avg # of iterations = 4.8
potential mean squ. error = 2.3E-13 ryd^2
total energy = -137.44052965 ryd
total cpu time spent up to now is 4314.22 secs
iteration # 7 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 3.28E-10, avg # of iterations = 4.8
k = .1250 .1250 -.1188 (12696 PWs) bands (ev):
-13.2969 -13.2969 -8.7559 -8.6711 -8.6709 -7.9315 -6.5008 -5.9295
-5.9294 -5.4420 -5.4391 -4.8187 -4.7890 -4.6359 -4.6314 -4.5272
-3.2968 -3.2959 -3.2067 -3.1970 -2.9349 -2.9344 -2.4744 -2.4721
-2.3399 -2.2355 -1.6459 -1.4480 -1.3105 -1.3091 -1.1929 -1.0847
-1.0274 -.6565 -.1502 -.0779 .0940 .6935 .8088 .8242
.9640 1.0391 1.4308 1.4851 1.8261 2.2321 2.7010 2.7038
2.7948 2.9178
k = .1250 .3750 -.1188 (12732 PWs) bands (ev):
-13.2869 -13.2868 -8.7450 -8.7450 -8.1980 -7.3766 -7.0891 -6.2733
-5.9521 -5.9012 -5.8986 -4.8963 -4.8549 -4.6614 -4.6541 -4.0933
-4.0084 -3.8169 -3.0382 -3.0150 -2.9997 -2.9310 -2.7657 -2.6637
-1.9472 -1.9065 -1.7190 -1.6057 -1.4608 -1.2203 -.9171 -.7486
-.6365 -.5599 -.4473 .1743 .2338 .3139 .4524 1.2200
1.3397 1.5215 1.5549 2.3232 2.4643 2.4839 2.8233 3.1636
3.2474 3.2717
k = .3750 .1250 -.1188 (12732 PWs) bands (ev):
-13.2945 -13.2945 -8.6663 -8.6662 -8.1983 -7.3774 -7.0895 -6.2767
-5.9939 -5.9596 -5.9195 -4.8964 -4.8667 -4.7821 -4.7597 -4.0936
-4.0061 -3.8169 -3.0273 -2.9706 -2.9706 -2.9262 -2.7647 -2.6637
-1.9458 -1.9172 -1.7190 -1.6053 -1.4653 -1.2264 -.9179 -.7596
-.6326 -.5607 -.4209 .1741 .2499 .3139 .4513 1.2644
1.3315 1.5059 1.5563 2.3216 2.4691 2.4792 2.8222 3.2199
3.2255 3.2608
k = .3750 .3750 -.1188 (12760 PWs) bands (ev):
-13.2846 -13.2846 -8.7387 -8.7387 -7.6428 -6.8246 -6.5396 -6.5365
-5.9353 -5.9336 -5.7243 -5.7220 -5.4416 -5.3999 -4.6495 -4.6468
-4.6329 -4.3133 -4.3043 -3.4734 -3.2367 -3.0575 -3.0474 -2.4262
-2.3755 -1.6242 -1.4705 -1.1901 -.9424 -.1693 -.1348 -.0234
.0976 .3759 .6554 .6639 .7480 .9926 1.1255 1.6625
1.8048 1.8120 2.0293 2.0308 2.4434 2.4616 2.5415 2.7821
3.1913 3.4566
the Fermi energy is 1.6158 ev
! total energy = -137.44053016 ryd
band energy sum = -21.44909301 ryd
one-electron contribution = -604.25732561 ryd
hartree contribution = 324.18216053 ryd
xc contribution = -50.45367546 ryd
ewald contribution = 193.09265476 ryd
scf accuracy < -.00255543 ryd
potential mean squ. error = 5.6E-15 ryd^2
correction for metals = -.00434438 ryd
convergence has been achieved
Forces acting on atoms:
atom 1 type 2 force = .00000000 -.00034887 -.00386585
atom 2 type 3 force = -.00301519 -.00226596 .00260768
atom 3 type 3 force = .00301519 -.00226596 .00260768
atom 4 type 2 force = .00000000 .00034887 -.00386585
atom 5 type 3 force = -.00301519 .00226596 .00260768
atom 6 type 3 force = .00301519 .00226596 .00260768
atom 7 type 1 force = .00000000 .00000000 .00493015
atom 8 type 1 force = .00000000 .00000000 .00522493
atom 9 type 1 force = .00000000 .00000000 .00526264
atom 10 type 1 force = .00000000 .00000000 .00554853
atom 11 type 1 force = -.00067317 -.00065316 -.00360038
atom 12 type 1 force = -.00067317 .00065316 -.00360038
atom 13 type 1 force = .00067317 -.00065316 -.00360038
atom 14 type 1 force = .00067317 .00065316 -.00360038
atom 15 type 1 force = .00000000 .00000000 .00000000
atom 16 type 1 force = .00000000 .00000000 .00000000
atom 17 type 1 force = .00000000 .00000000 .00000000
atom 18 type 1 force = .00000000 .00000000 .00000000
atom 19 type 1 force = .00067317 .00065316 .00360038
atom 20 type 1 force = .00067317 -.00065316 .00360038
atom 21 type 1 force = -.00067317 .00065316 .00360038
atom 22 type 1 force = -.00067317 -.00065316 .00360038
atom 23 type 1 force = .00000000 .00000000 -.00493015
atom 24 type 1 force = .00000000 .00000000 -.00522493
atom 25 type 1 force = .00000000 .00000000 -.00526264
atom 26 type 1 force = .00000000 .00000000 -.00554853
atom 27 type 2 force = .00000000 -.00034887 .00386585
atom 28 type 3 force = -.00301519 -.00226596 -.00260768
atom 29 type 3 force = .00301519 -.00226596 -.00260768
atom 30 type 2 force = .00000000 .00034887 .00386585
atom 31 type 3 force = -.00301519 .00226596 -.00260768
atom 32 type 3 force = .00301519 .00226596 -.00260768
Total force = .161316 Total SCF correction = .000860
forces : 117.14s CPU ( 6 calls, 19.523 s avg)
searching for next position (pslinmin)...
Eold = -137.43965040
Etot = -137.44053016
DEold = -.01778630
DEtot = -.01261097
linmin: 3rd order interpolation
Enext = -137.44143316 Xnext= 3.484945
------------------------------------------------------------------------
Search of equilibrium positions: iteration # 6, scf threshold 5.18E-14
.500000000 .615794812 1.322037475 2
.660619979 .715974649 1.318437256 3
.339380021 .715974649 1.318437256 3
.500000000 .384205188 1.322037475 2
.660619979 .284025351 1.318437256 3
.339380021 .284025351 1.318437256 3
.500000000 .500000000 .729732761 1
.500000000 .000000000 .725013346 1
.000000000 .500000000 .724909076 1
.000000000 .000000000 .726761419 1
-.249865864 -.249802130 .370019355 1
-.249865864 .249802130 .370019355 1
.249865864 -.249802130 .370019355 1
.249865864 .249802130 .370019355 1
.500000000 .500000000 .000000000 1
.500000000 .000000000 .000000000 1
.000000000 .500000000 .000000000 1
.000000000 .000000000 .000000000 1
.249865864 .249802130 -.370019355 1
.249865864 -.249802130 -.370019355 1
-.249865864 .249802130 -.370019355 1
-.249865864 -.249802130 -.370019355 1
-.500000000 -.500000000 -.729732761 1
-.500000000 .000000000 -.725013346 1
.000000000 -.500000000 -.724909076 1
.000000000 .000000000 -.726761419 1
.500000000 .615794812 -1.322037475 2
.660619979 .715974649 -1.318437256 3
.339380021 .715974649 -1.318437256 3
.500000000 .384205188 -1.322037475 2
.660619979 .284025351 -1.318437256 3
.339380021 .284025351 -1.318437256 3
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4398.18 secs
iteration # 1 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 5.18E-06, avg # of iterations = 4.8
potential mean squ. error = 3.2E-10 ryd^2
total energy = -137.44021975 ryd
total cpu time spent up to now is 4457.23 secs
iteration # 2 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.78E-08, avg # of iterations = 13.0
potential mean squ. error = 7.7E-09 ryd^2
total energy = -137.42250499 ryd
total cpu time spent up to now is 4550.55 secs
iteration # 3 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 8.89E-09, avg # of iterations = 12.0
potential mean squ. error = 1.3E-10 ryd^2
total energy = -137.44095576 ryd
total cpu time spent up to now is 4632.39 secs
iteration # 4 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 4.45E-09, avg # of iterations = 9.2
potential mean squ. error = 6.2E-11 ryd^2
total energy = -137.44118995 ryd
total cpu time spent up to now is 4708.46 secs
iteration # 5 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 2.22E-09, avg # of iterations = 9.5
potential mean squ. error = 4.7E-12 ryd^2
total energy = -137.44140051 ryd
total cpu time spent up to now is 4781.20 secs
iteration # 6 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.11E-09, avg # of iterations = 6.5
potential mean squ. error = 1.1E-12 ryd^2
total energy = -137.44141474 ryd
total cpu time spent up to now is 4850.11 secs
iteration # 7 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 5.56E-10, avg # of iterations = 5.8
k = .1250 .1250 -.1188 (12696 PWs) bands (ev):
-13.3558 -13.3558 -8.7277 -8.7267 -8.7028 -7.8902 -6.4759 -5.9776
-5.9773 -5.3902 -5.3864 -4.8656 -4.8412 -4.5950 -4.5893 -4.5242
-3.2528 -3.2505 -3.1731 -3.1643 -2.9499 -2.9493 -2.4331 -2.4302
-2.3606 -2.1829 -1.6741 -1.4062 -1.3296 -1.3003 -1.1904 -1.0582
-1.0077 -.6026 -.1567 -.0499 .1382 .7452 .8193 .8349
.9523 1.0297 1.4594 1.5283 1.8348 2.2856 2.6723 2.6920
2.7882 2.9416
k = .1250 .3750 -.1188 (12732 PWs) bands (ev):
-13.3459 -13.3459 -8.7992 -8.7992 -8.1460 -7.3352 -7.0371 -6.2318
-5.9550 -5.9501 -5.9195 -4.8441 -4.8301 -4.7162 -4.7086 -4.0516
-4.0008 -3.7644 -3.0356 -3.0281 -2.9736 -2.9232 -2.7206 -2.6312
-1.9332 -1.9061 -1.6707 -1.5765 -1.4948 -1.2403 -.8743 -.7388
-.5954 -.5327 -.4465 .2141 .2346 .3191 .4796 1.2140
1.3498 1.5115 1.5814 2.3338 2.4759 2.5237 2.8642 3.1354
3.2518 3.3038
k = .3750 .1250 -.1188 (12732 PWs) bands (ev):
-13.3535 -13.3535 -8.7222 -8.7220 -8.1463 -7.3360 -7.0375 -6.2365
-6.0242 -6.0054 -5.9112 -4.8644 -4.8435 -4.8345 -4.7900 -4.0519
-3.9985 -3.7644 -3.0017 -2.9846 -2.9667 -2.9202 -2.7192 -2.6313
-1.9450 -1.9042 -1.6702 -1.5760 -1.4993 -1.2460 -.8751 -.7499
-.5871 -.5339 -.4233 .2136 .2531 .3173 .4785 1.2594
1.3411 1.4951 1.5831 2.3321 2.4745 2.5254 2.8634 3.1945
3.2131 3.3031
k = .3750 .3750 -.1188 (12760 PWs) bands (ev):
-13.3437 -13.3437 -8.7932 -8.7931 -7.5908 -6.7832 -6.4880 -6.4839
-5.9824 -5.9815 -5.6839 -5.6801 -5.3894 -5.3749 -4.7035 -4.7020
-4.5928 -4.2885 -4.2786 -3.4661 -3.2133 -3.0695 -3.0573 -2.4229
-2.3654 -1.6612 -1.4894 -1.1921 -.9555 -.1426 -.0849 -.0092
.0931 .4299 .6974 .7057 .7427 .9866 1.1698 1.6540
1.8071 1.8516 2.0563 2.0580 2.4885 2.4994 2.5694 2.7880
3.2359 3.4541
the Fermi energy is 1.6290 ev
! total energy = -137.44141713 ryd
band energy sum = -21.40342323 ryd
one-electron contribution = -599.89294401 ryd
hartree contribution = 322.03084724 ryd
xc contribution = -50.46805449 ryd
ewald contribution = 190.89318872 ryd
scf accuracy < -.00514065 ryd
potential mean squ. error = 2.5E-14 ryd^2
correction for metals = -.00445459 ryd
convergence has been achieved
Forces acting on atoms:
atom 1 type 2 force = .00000000 .00407133 -.00249084
atom 2 type 3 force = .00525703 .00205674 .00200024
atom 3 type 3 force = -.00525703 .00205674 .00200024
atom 4 type 2 force = .00000000 -.00407133 -.00249084
atom 5 type 3 force = .00525703 -.00205674 .00200024
atom 6 type 3 force = -.00525703 -.00205674 .00200024
atom 7 type 1 force = .00000000 .00000000 .00343219
atom 8 type 1 force = .00000000 .00000000 .00386392
atom 9 type 1 force = .00000000 .00000000 .00390069
atom 10 type 1 force = .00000000 .00000000 .00398049
atom 11 type 1 force = -.00054800 -.00053044 -.00378322
atom 12 type 1 force = -.00054800 .00053044 -.00378322
atom 13 type 1 force = .00054800 -.00053044 -.00378322
atom 14 type 1 force = .00054800 .00053044 -.00378322
atom 15 type 1 force = .00000000 .00000000 .00000000
atom 16 type 1 force = .00000000 .00000000 .00000000
atom 17 type 1 force = .00000000 .00000000 .00000000
atom 18 type 1 force = .00000000 .00000000 .00000000
atom 19 type 1 force = .00054800 .00053044 .00378322
atom 20 type 1 force = .00054800 -.00053044 .00378322
atom 21 type 1 force = -.00054800 .00053044 .00378322
atom 22 type 1 force = -.00054800 -.00053044 .00378322
atom 23 type 1 force = .00000000 .00000000 -.00343219
atom 24 type 1 force = .00000000 .00000000 -.00386392
atom 25 type 1 force = .00000000 .00000000 -.00390069
atom 26 type 1 force = .00000000 .00000000 -.00398049
atom 27 type 2 force = .00000000 .00407133 .00249084
atom 28 type 3 force = .00525703 .00205674 -.00200024
atom 29 type 3 force = -.00525703 .00205674 -.00200024
atom 30 type 2 force = .00000000 -.00407133 .00249084
atom 31 type 3 force = .00525703 -.00205674 -.00200024
atom 32 type 3 force = -.00525703 -.00205674 -.00200024
Total force = .170009 Total SCF correction = .002014
forces : 136.47s CPU ( 7 calls, 19.496 s avg)
------------------------------------------------------------------------
Search of equilibrium positions: iteration # 7, scf threshold 2.42E-15
.500000000 .615926057 1.321686865 2
.660833510 .716009240 1.318745174 3
.339166490 .716009240 1.318745174 3
.500000000 .384073943 1.321686865 2
.660833510 .283990760 1.318745174 3
.339166490 .283990760 1.318745174 3
.500000000 .500000000 .730602616 1
.500000000 .000000000 .725859931 1
.000000000 .500000000 .725758803 1
.000000000 .000000000 .727662380 1
-.249943378 -.249876233 .369788108 1
-.249943378 .249876233 .369788108 1
.249943378 -.249876233 .369788108 1
.249943378 .249876233 .369788108 1
.500000000 .500000000 .000000000 1
.500000000 .000000000 .000000000 1
.000000000 .500000000 .000000000 1
.000000000 .000000000 .000000000 1
.249943378 .249876233 -.369788108 1
.249943378 -.249876233 -.369788108 1
-.249943378 .249876233 -.369788108 1
-.249943378 -.249876233 -.369788108 1
-.500000000 -.500000000 -.730602616 1
-.500000000 .000000000 -.725859931 1
.000000000 -.500000000 -.725758803 1
.000000000 .000000000 -.727662380 1
.500000000 .615926057 -1.321686865 2
.660833510 .716009240 -1.318745174 3
.339166490 .716009240 -1.318745174 3
.500000000 .384073943 -1.321686865 2
.660833510 .283990760 -1.318745174 3
.339166490 .283990760 -1.318745174 3
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4945.94 secs
iteration # 1 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 2.42E-07, avg # of iterations = 4.8
potential mean squ. error = 1.7E-11 ryd^2
total energy = -137.44189001 ryd
total cpu time spent up to now is 5007.64 secs
iteration # 2 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 4.15E-09, avg # of iterations = 12.2
potential mean squ. error = 3.5E-10 ryd^2
total energy = -137.44102454 ryd
total cpu time spent up to now is 5087.00 secs
iteration # 3 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 2.08E-09, avg # of iterations = 8.8
potential mean squ. error = 6.7E-12 ryd^2
total energy = -137.44192739 ryd
total cpu time spent up to now is 5156.65 secs
iteration # 4 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.04E-09, avg # of iterations = 6.8
potential mean squ. error = 2.4E-12 ryd^2
total energy = -137.44192174 ryd
total cpu time spent up to now is 5226.85 secs
iteration # 5 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 5.19E-10, avg # of iterations = 7.0
potential mean squ. error = 1.8E-12 ryd^2
total energy = -137.44193711 ryd
total cpu time spent up to now is 5295.29 secs
iteration # 6 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 2.60E-10, avg # of iterations = 4.5
potential mean squ. error = 2.9E-15 ryd^2
total energy = -137.44194283 ryd
total cpu time spent up to now is 5356.25 secs
iteration # 7 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 5.41E-11, avg # of iterations = 2.8
k = .1250 .1250 -.1188 (12696 PWs) bands (ev):
-13.3507 -13.3506 -8.7263 -8.7256 -8.6930 -7.8722 -6.4653 -5.9791
-5.9789 -5.3802 -5.3765 -4.8584 -4.8338 -4.5769 -4.5712 -4.5227
-3.2431 -3.2407 -3.1624 -3.1533 -2.9590 -2.9582 -2.4148 -2.4121
-2.3623 -2.1728 -1.6758 -1.3881 -1.3269 -1.2988 -1.1885 -1.0473
-.9969 -.5923 -.1533 -.0388 .1576 .7553 .8212 .8371
.9536 1.0317 1.4711 1.5458 1.8358 2.2952 2.6714 2.6917
2.7892 2.9517
k = .1250 .3750 -.1188 (12732 PWs) bands (ev):
-13.3407 -13.3407 -8.7983 -8.7983 -8.1361 -7.3171 -7.0271 -6.2137
-5.9553 -5.9516 -5.9100 -4.8341 -4.8194 -4.7083 -4.7008 -4.0336
-3.9997 -3.7544 -3.0424 -3.0372 -2.9581 -2.9216 -2.7110 -2.6204
-1.9355 -1.8881 -1.6611 -1.5656 -1.4953 -1.2378 -.8557 -.7370
-.5876 -.5222 -.4414 .2263 .2419 .3215 .4907 1.2153
1.3520 1.5132 1.5928 2.3352 2.4782 2.5334 2.8731 3.1340
3.2530 3.3222
k = .3750 .1250 -.1188 (12732 PWs) bands (ev):
-13.3483 -13.3483 -8.7210 -8.7209 -8.1363 -7.3180 -7.0275 -6.2189
-6.0247 -6.0066 -5.9018 -4.8553 -4.8335 -4.8271 -4.7810 -4.0339
-3.9972 -3.7544 -3.0036 -2.9937 -2.9559 -2.9191 -2.7095 -2.6205
-1.9475 -1.8860 -1.6606 -1.5651 -1.4997 -1.2436 -.8565 -.7484
-.5783 -.5232 -.4188 .2287 .2573 .3202 .4896 1.2616
1.3430 1.4964 1.5946 2.3335 2.4765 2.5354 2.8723 3.1937
3.2129 3.3221
k = .3750 .3750 -.1188 (12760 PWs) bands (ev):
-13.3384 -13.3384 -8.7922 -8.7922 -7.5808 -6.7651 -6.4780 -6.4740
-5.9838 -5.9831 -5.6659 -5.6619 -5.3794 -5.3642 -4.6954 -4.6939
-4.5747 -4.2780 -4.2678 -3.4652 -3.2042 -3.0786 -3.0649 -2.4227
-2.3639 -1.6639 -1.4893 -1.1899 -.9531 -.1377 -.0756 -.0033
.0965 .4402 .7159 .7213 .7475 .9881 1.1892 1.6545
1.8095 1.8610 2.0677 2.0695 2.4999 2.5100 2.5805 2.7953
3.2555 3.4555
the Fermi energy is 1.6356 ev
! total energy = -137.44194284 ryd
band energy sum = -21.36086123 ryd
one-electron contribution = -599.20563297 ryd
hartree contribution = 321.70081491 ryd
xc contribution = -50.45227567 ryd
ewald contribution = 190.51963910 ryd
scf accuracy < .00009731 ryd
potential mean squ. error = 9.1E-16 ryd^2
correction for metals = -.00448821 ryd
convergence has been achieved
Forces acting on atoms:
atom 1 type 2 force = .00000000 .00160927 -.00163052
atom 2 type 3 force = .00426655 .00174279 .00161091
atom 3 type 3 force = -.00426655 .00174279 .00161091
atom 4 type 2 force = .00000000 -.00160927 -.00163052
atom 5 type 3 force = .00426655 -.00174279 .00161091
atom 6 type 3 force = -.00426655 -.00174279 .00161091
atom 7 type 1 force = .00000000 .00000000 .00292471
atom 8 type 1 force = .00000000 .00000000 .00319607
atom 9 type 1 force = .00000000 .00000000 .00320786
atom 10 type 1 force = .00000000 .00000000 .00321955
atom 11 type 1 force = -.00041400 -.00039908 -.00308298
atom 12 type 1 force = -.00041400 .00039908 -.00308298
atom 13 type 1 force = .00041400 -.00039908 -.00308298
atom 14 type 1 force = .00041400 .00039908 -.00308298
atom 15 type 1 force = .00000000 .00000000 .00000000
atom 16 type 1 force = .00000000 .00000000 .00000000
atom 17 type 1 force = .00000000 .00000000 .00000000
atom 18 type 1 force = .00000000 .00000000 .00000000
atom 19 type 1 force = .00041400 .00039908 .00308298
atom 20 type 1 force = .00041400 -.00039908 .00308298
atom 21 type 1 force = -.00041400 .00039908 .00308298
atom 22 type 1 force = -.00041400 -.00039908 .00308298
atom 23 type 1 force = .00000000 .00000000 -.00292471
atom 24 type 1 force = .00000000 .00000000 -.00319607
atom 25 type 1 force = .00000000 .00000000 -.00320786
atom 26 type 1 force = .00000000 .00000000 -.00321955
atom 27 type 2 force = .00000000 .00160927 .00163052
atom 28 type 3 force = .00426655 .00174279 -.00161091
atom 29 type 3 force = -.00426655 .00174279 -.00161091
atom 30 type 2 force = .00000000 -.00160927 .00163052
atom 31 type 3 force = .00426655 -.00174279 -.00161091
atom 32 type 3 force = -.00426655 -.00174279 -.00161091
Total force = .130186 Total SCF correction = .000139
forces : 156.10s CPU ( 8 calls, 19.512 s avg)
searching for next position (pslinmin)...
Eold = -137.44141713
Etot = -137.44194284
DEold = -.01885237
DEtot = -.01492830
linmin: 3rd order interpolation
Enext = -137.44280080 Xnext= 4.657190
------------------------------------------------------------------------
Search of equilibrium positions: iteration # 8, scf threshold 3.24E-14
.500000000 .616406047 1.320404620 2
.661614435 .716135750 1.319871291 3
.338385565 .716135750 1.319871291 3
.500000000 .383593953 1.320404620 2
.661614435 .283864250 1.319871291 3
.338385565 .283864250 1.319871291 3
.500000000 .500000000 .733783844 1
.500000000 .000000000 .728956053 1
.000000000 .500000000 .728866418 1
.000000000 .000000000 .730957362 1
-.250226863 -.250147242 .368942395 1
-.250226863 .250147242 .368942395 1
.250226863 -.250147242 .368942395 1
.250226863 .250147242 .368942395 1
.500000000 .500000000 .000000000 1
.500000000 .000000000 .000000000 1
.000000000 .500000000 .000000000 1
.000000000 .000000000 .000000000 1
.250226863 .250147242 -.368942395 1
.250226863 -.250147242 -.368942395 1
-.250226863 .250147242 -.368942395 1
-.250226863 -.250147242 -.368942395 1
-.500000000 -.500000000 -.733783844 1
-.500000000 .000000000 -.728956053 1
.000000000 -.500000000 -.728866418 1
.000000000 .000000000 -.730957362 1
.500000000 .616406047 -1.320404620 2
.661614435 .716135750 -1.319871291 3
.338385565 .716135750 -1.319871291 3
.500000000 .383593953 -1.320404620 2
.661614435 .283864250 -1.319871291 3
.338385565 .283864250 -1.319871291 3
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5436.19 secs
iteration # 1 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 3.24E-06, avg # of iterations = 5.2
potential mean squ. error = 9.7E-11 ryd^2
total energy = -137.44234264 ryd
total cpu time spent up to now is 5498.90 secs
iteration # 2 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 9.84E-09, avg # of iterations = 15.0
potential mean squ. error = 1.3E-09 ryd^2
total energy = -137.43920872 ryd
total cpu time spent up to now is 5590.50 secs
iteration # 3 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 4.92E-09, avg # of iterations = 12.8
potential mean squ. error = 2.8E-11 ryd^2
total energy = -137.44272993 ryd
total cpu time spent up to now is 5662.51 secs
iteration # 4 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 2.46E-09, avg # of iterations = 12.5
potential mean squ. error = 1.9E-11 ryd^2
total energy = -137.44267254 ryd
total cpu time spent up to now is 5742.70 secs
iteration # 5 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.23E-09, avg # of iterations = 11.2
potential mean squ. error = 2.1E-11 ryd^2
total energy = -137.44277770 ryd
total cpu time spent up to now is 5820.42 secs
iteration # 6 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 6.15E-10, avg # of iterations = 7.0
k = .1250 .1250 -.1188 (12696 PWs) bands (ev):
-13.3325 -13.3325 -8.7217 -8.7214 -8.6565 -7.8056 -6.4253 -5.9841
-5.9837 -5.3430 -5.3396 -4.8334 -4.8077 -4.5206 -4.5078 -4.5025
-3.2068 -3.2038 -3.1230 -3.1119 -2.9908 -2.9895 -2.3680 -2.3475
-2.3455 -2.1356 -1.6825 -1.3217 -1.3174 -1.2924 -1.1801 -1.0060
-.9559 -.5543 -.1395 .0031 .2288 .7928 .8292 .8463
.9591 1.0400 1.5151 1.6097 1.8414 2.3307 2.6691 2.6914
2.7941 2.9896
k = .1250 .3750 -.1188 (12732 PWs) bands (ev):
-13.3224 -13.3224 -8.7947 -8.7946 -8.0992 -7.2505 -6.9902 -6.1470
-5.9583 -5.9561 -5.8715 -4.7970 -4.7789 -4.6803 -4.6731 -3.9961
-3.9654 -3.7173 -3.0714 -3.0691 -2.9229 -2.8878 -2.6747 -2.5800
-1.9437 -1.8222 -1.6251 -1.5250 -1.4976 -1.2283 -.7877 -.7288
-.5605 -.4834 -.4194 .2379 .3003 .3347 .5329 1.2212
1.3613 1.5204 1.6359 2.3417 2.4867 2.5695 2.9063 3.1297
3.2563 3.3914
k = .3750 .1250 -.1188 (12732 PWs) bands (ev):
-13.3301 -13.3301 -8.7166 -8.7165 -8.0995 -7.2514 -6.9906 -6.1550
-6.0273 -6.0092 -5.8646 -4.8223 -4.8007 -4.7963 -4.7474 -3.9942
-3.9650 -3.7173 -3.0292 -3.0255 -2.9228 -2.8868 -2.6729 -2.5799
-1.9569 -1.8191 -1.6243 -1.5241 -1.5019 -1.2348 -.7882 -.7413
-.5469 -.4828 -.4003 .2542 .2974 .3387 .5316 1.2708
1.3513 1.5023 1.6380 2.3398 2.4845 2.5721 2.9056 3.1917
3.2123 3.3923
k = .3750 .3750 -.1188 (12760 PWs) bands (ev):
-13.3201 -13.3201 -8.7885 -8.7885 -7.5439 -6.6985 -6.4409 -6.4372
-5.9885 -5.9881 -5.5994 -5.5952 -5.3425 -5.3239 -4.6672 -4.6656
-4.5079 -4.2385 -4.2269 -3.4611 -3.1755 -3.1105 -3.0853 -2.4213
-2.3572 -1.6741 -1.4890 -1.1812 -.9436 -.1222 -.0420 .0219
.1106 .4782 .7439 .7850 .8005 .9943 1.2606 1.6571
1.8198 1.8960 2.1110 2.1130 2.5425 2.5497 2.6166 2.8285
3.3275 3.4600
the Fermi energy is 1.6618 ev
! total energy = -137.44283980 ryd
band energy sum = -21.20191909 ryd
one-electron contribution = -596.68595944 ryd
hartree contribution = 320.48450624 ryd
xc contribution = -50.39433719 ryd
ewald contribution = 189.15745897 ryd
scf accuracy < .00366701 ryd
potential mean squ. error = 1.8E-14 ryd^2
correction for metals = -.00450837 ryd
convergence has been achieved
Forces acting on atoms:
atom 1 type 2 force = .00000000 -.00706664 .00156886
atom 2 type 3 force = .00059041 .00054253 .00013278
atom 3 type 3 force = -.00059041 .00054253 .00013278
atom 4 type 2 force = .00000000 .00706664 .00156886
atom 5 type 3 force = .00059041 -.00054253 .00013278
atom 6 type 3 force = -.00059041 -.00054253 .00013278
atom 7 type 1 force = .00000000 .00000000 .00114466
atom 8 type 1 force = .00000000 .00000000 .00086467
atom 9 type 1 force = .00000000 .00000000 .00078101
atom 10 type 1 force = .00000000 .00000000 .00058817
atom 11 type 1 force = .00005980 .00006845 -.00062548
atom 12 type 1 force = .00005980 -.00006845 -.00062548
atom 13 type 1 force = -.00005980 .00006845 -.00062548
atom 14 type 1 force = -.00005980 -.00006845 -.00062548
atom 15 type 1 force = .00000000 .00000000 .00000000
atom 16 type 1 force = .00000000 .00000000 .00000000
atom 17 type 1 force = .00000000 .00000000 .00000000
atom 18 type 1 force = .00000000 .00000000 .00000000
atom 19 type 1 force = -.00005980 -.00006845 .00062548
atom 20 type 1 force = -.00005980 .00006845 .00062548
atom 21 type 1 force = .00005980 -.00006845 .00062548
atom 22 type 1 force = .00005980 .00006845 .00062548
atom 23 type 1 force = .00000000 .00000000 -.00114466
atom 24 type 1 force = .00000000 .00000000 -.00086467
atom 25 type 1 force = .00000000 .00000000 -.00078101
atom 26 type 1 force = .00000000 .00000000 -.00058817
atom 27 type 2 force = .00000000 -.00706664 -.00156886
atom 28 type 3 force = .00059041 .00054253 -.00013278
atom 29 type 3 force = -.00059041 .00054253 -.00013278
atom 30 type 2 force = .00000000 .00706664 -.00156886
atom 31 type 3 force = .00059041 -.00054253 -.00013278
atom 32 type 3 force = -.00059041 -.00054253 -.00013278
Total force = .057455 Total SCF correction = .001697
forces : 176.11s CPU ( 9 calls, 19.568 s avg)
------------------------------------------------------------------------
Search of equilibrium positions: iteration # 9, scf threshold 4.72E-15
.500000000 .616178564 1.320487498 2
.661625500 .716126892 1.320090693 3
.338374500 .716126892 1.320090693 3
.500000000 .383821436 1.320487498 2
.661625500 .283873108 1.320090693 3
.338374500 .283873108 1.320090693 3
.500000000 .500000000 .735240640 1
.500000000 .000000000 .730192721 1
.000000000 .500000000 .730093323 1
.000000000 .000000000 .732268859 1
-.250263397 -.250178567 .369395038 1
-.250263397 .250178567 .369395038 1
.250263397 -.250178567 .369395038 1
.250263397 .250178567 .369395038 1
.500000000 .500000000 .000000000 1
.500000000 .000000000 .000000000 1
.000000000 .500000000 .000000000 1
.000000000 .000000000 .000000000 1
.250263397 .250178567 -.369395038 1
.250263397 -.250178567 -.369395038 1
-.250263397 .250178567 -.369395038 1
-.250263397 -.250178567 -.369395038 1
-.500000000 -.500000000 -.735240640 1
-.500000000 .000000000 -.730192721 1
.000000000 -.500000000 -.730093323 1
.000000000 .000000000 -.732268859 1
.500000000 .616178564 -1.320487498 2
.661625500 .716126892 -1.320090693 3
.338374500 .716126892 -1.320090693 3
.500000000 .383821436 -1.320487498 2
.661625500 .283873108 -1.320090693 3
.338374500 .283873108 -1.320090693 3
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5927.12 secs
iteration # 1 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 4.72E-07, avg # of iterations = 5.0
potential mean squ. error = 3.3E-11 ryd^2
total energy = -137.44287092 ryd
total cpu time spent up to now is 5988.24 secs
iteration # 2 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 5.74E-09, avg # of iterations = 14.5
potential mean squ. error = 6.6E-10 ryd^2
total energy = -137.44130667 ryd
total cpu time spent up to now is 6069.97 secs
iteration # 3 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 2.87E-09, avg # of iterations = 11.0
potential mean squ. error = 2.7E-11 ryd^2
total energy = -137.44284961 ryd
total cpu time spent up to now is 6142.42 secs
iteration # 4 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.43E-09, avg # of iterations = 9.8
potential mean squ. error = 1.0E-11 ryd^2
total energy = -137.44288282 ryd
total cpu time spent up to now is 6212.81 secs
iteration # 5 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 7.17E-10, avg # of iterations = 6.5
potential mean squ. error = 1.5E-14 ryd^2
total energy = -137.44292899 ryd
total cpu time spent up to now is 6277.31 secs
iteration # 6 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.23E-10, avg # of iterations = 5.8
potential mean squ. error = 4.9E-14 ryd^2
total energy = -137.44292894 ryd
total cpu time spent up to now is 6334.73 secs
iteration # 7 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 6.15E-11, avg # of iterations = 5.2
k = .1250 .1250 -.1188 (12696 PWs) bands (ev):
-13.3474 -13.3473 -8.7155 -8.7151 -8.6411 -7.7906 -6.4168 -5.9856
-5.9852 -5.3276 -5.3240 -4.8451 -4.8200 -4.5187 -4.4937 -4.4879
-3.1942 -3.1905 -3.1115 -3.1008 -2.9784 -2.9771 -2.3753 -2.3326
-2.3305 -2.1199 -1.6939 -1.3269 -1.3066 -1.2908 -1.1804 -.9970
-.9486 -.5383 -.1427 .0127 .2449 .8082 .8311 .8482
.9550 1.0364 1.5249 1.6249 1.8427 2.3464 2.6588 2.6881
2.7912 2.9976
k = .1250 .3750 -.1188 (12732 PWs) bands (ev):
-13.3374 -13.3374 -8.7885 -8.7884 -8.0838 -7.2355 -6.9748 -6.1320
-5.9596 -5.9576 -5.8630 -4.7815 -4.7706 -4.6929 -4.6852 -3.9950
-3.9504 -3.7017 -3.0594 -3.0569 -2.9213 -2.8731 -2.6617 -2.5689
-1.9535 -1.8080 -1.6110 -1.5151 -1.5102 -1.2361 -.7724 -.7270
-.5534 -.4735 -.4159 .2363 .3120 .3386 .5422 1.2188
1.3630 1.5167 1.6452 2.3435 2.4853 2.5841 2.9195 3.1210
3.2536 3.4070
k = .3750 .1250 -.1188 (12732 PWs) bands (ev):
-13.3450 -13.3450 -8.7104 -8.7103 -8.0840 -7.2364 -6.9752 -6.1411
-6.0284 -6.0096 -5.8564 -4.8280 -4.8131 -4.7810 -4.7450 -3.9930
-3.9501 -3.7017 -3.0173 -3.0133 -2.9211 -2.8721 -2.6598 -2.5688
-1.9670 -1.8044 -1.6101 -1.5148 -1.5142 -1.2424 -.7730 -.7395
-.5367 -.4735 -.3992 .2537 .3063 .3443 .5409 1.2685
1.3529 1.4984 1.6474 2.3415 2.4829 2.5871 2.9189 3.1818
3.2095 3.4081
k = .3750 .3750 -.1188 (12760 PWs) bands (ev):
-13.3351 -13.3351 -8.7822 -8.7822 -7.5284 -6.6835 -6.4256 -6.4217
-5.9900 -5.9896 -5.5845 -5.5799 -5.3270 -5.3153 -4.6798 -4.6781
-4.4927 -4.2299 -4.2181 -3.4602 -3.1664 -3.0988 -3.0737 -2.4218
-2.3555 -1.6877 -1.4976 -1.1832 -.9490 -.1207 -.0291 .0318
.1099 .4942 .7420 .8003 .8152 .9913 1.2768 1.6541
1.8177 1.9102 2.1204 2.1225 2.5536 2.5645 2.6222 2.8352
3.3437 3.4572
the Fermi energy is 1.6664 ev
! total energy = -137.44292904 ryd
band energy sum = -21.17022616 ryd
one-electron contribution = -595.07998550 ryd
hartree contribution = 319.68812707 ryd
xc contribution = -50.38402408 ryd
ewald contribution = 188.33739548 ryd
scf accuracy < -.00143775 ryd
potential mean squ. error = 1.9E-15 ryd^2
correction for metals = -.00444201 ryd
convergence has been achieved
Forces acting on atoms:
atom 1 type 2 force = .00000000 -.00046379 .00177355
atom 2 type 3 force = -.00003391 .00001749 .00005830
atom 3 type 3 force = .00003391 .00001749 .00005830
atom 4 type 2 force = .00000000 .00046379 .00177355
atom 5 type 3 force = -.00003391 -.00001749 .00005830
atom 6 type 3 force = .00003391 -.00001749 .00005830
atom 7 type 1 force = .00000000 .00000000 .00059536
atom 8 type 1 force = .00000000 .00000000 .00033958
atom 9 type 1 force = .00000000 .00000000 .00025659
atom 10 type 1 force = .00000000 .00000000 .00003781
atom 11 type 1 force = .00009835 .00010303 -.00051504
atom 12 type 1 force = .00009835 -.00010303 -.00051504
atom 13 type 1 force = -.00009835 .00010303 -.00051504
atom 14 type 1 force = -.00009835 -.00010303 -.00051504
atom 15 type 1 force = .00000000 .00000000 .00000000
atom 16 type 1 force = .00000000 .00000000 .00000000
atom 17 type 1 force = .00000000 .00000000 .00000000
atom 18 type 1 force = .00000000 .00000000 .00000000
atom 19 type 1 force = -.00009835 -.00010303 .00051504
atom 20 type 1 force = -.00009835 .00010303 .00051504
atom 21 type 1 force = .00009835 -.00010303 .00051504
atom 22 type 1 force = .00009835 .00010303 .00051504
atom 23 type 1 force = .00000000 .00000000 -.00059536
atom 24 type 1 force = .00000000 .00000000 -.00033958
atom 25 type 1 force = .00000000 .00000000 -.00025659
atom 26 type 1 force = .00000000 .00000000 -.00003781
atom 27 type 2 force = .00000000 -.00046379 -.00177355
atom 28 type 3 force = -.00003391 .00001749 -.00005830
atom 29 type 3 force = .00003391 .00001749 -.00005830
atom 30 type 2 force = .00000000 .00046379 -.00177355
atom 31 type 3 force = -.00003391 -.00001749 -.00005830
atom 32 type 3 force = .00003391 -.00001749 -.00005830
Total force = .018017 Total SCF correction = .000565
forces : 196.43s CPU ( 10 calls, 19.643 s avg)
searching for next position (pslinmin)...
Eold = -137.44283980
Etot = -137.44292904
DEold = -.00345409
DEtot = -.00062232
linmin: 3rd order interpolation
Enext = -137.44293189 Xnext= 1.210915
------------------------------------------------------------------------
Search of equilibrium positions: iteration # 10, scf threshold 2.10E-16
.500000000 .616130584 1.320504978 2
.661627834 .716125024 1.320136968 3
.338372166 .716125024 1.320136968 3
.500000000 .383869416 1.320504978 2
.661627834 .283874976 1.320136968 3
.338372166 .283874976 1.320136968 3
.500000000 .500000000 .735547900 1
.500000000 .000000000 .730453553 1
.000000000 .500000000 .730352095 1
.000000000 .000000000 .732545473 1
-.250271103 -.250185174 .369490508 1
-.250271103 .250185174 .369490508 1
.250271103 -.250185174 .369490508 1
.250271103 .250185174 .369490508 1
.500000000 .500000000 .000000000 1
.500000000 .000000000 .000000000 1
.000000000 .500000000 .000000000 1
.000000000 .000000000 .000000000 1
.250271103 .250185174 -.369490508 1
.250271103 -.250185174 -.369490508 1
-.250271103 .250185174 -.369490508 1
-.250271103 -.250185174 -.369490508 1
-.500000000 -.500000000 -.735547900 1
-.500000000 .000000000 -.730453553 1
.000000000 -.500000000 -.730352095 1
.000000000 .000000000 -.732545473 1
.500000000 .616130584 -1.320504978 2
.661627834 .716125024 -1.320136968 3
.338372166 .716125024 -1.320136968 3
.500000000 .383869416 -1.320504978 2
.661627834 .283874976 -1.320136968 3
.338372166 .283874976 -1.320136968 3
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 6426.30 secs
iteration # 1 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 2.10E-08, avg # of iterations = 4.8
potential mean squ. error = 1.0E-12 ryd^2
total energy = -137.44293136 ryd
total cpu time spent up to now is 6484.25 secs
iteration # 2 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.00E-09, avg # of iterations = 7.2
potential mean squ. error = 7.5E-13 ryd^2
total energy = -137.44293072 ryd
total cpu time spent up to now is 6548.85 secs
iteration # 3 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 5.00E-10, avg # of iterations = 6.2
potential mean squ. error = 4.4E-12 ryd^2
total energy = -137.44292154 ryd
total cpu time spent up to now is 6611.74 secs
iteration # 4 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 2.50E-10, avg # of iterations = 5.8
potential mean squ. error = 1.4E-12 ryd^2
total energy = -137.44292645 ryd
total cpu time spent up to now is 6679.52 secs
iteration # 5 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.25E-10, avg # of iterations = 6.2
potential mean squ. error = 5.2E-16 ryd^2
total energy = -137.44293198 ryd
total cpu time spent up to now is 6746.70 secs
iteration # 6 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 2.28E-11, avg # of iterations = 3.8
potential mean squ. error = 1.5E-15 ryd^2
total energy = -137.44293198 ryd
total cpu time spent up to now is 6789.95 secs
iteration # 7 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.14E-11, avg # of iterations = 5.0
k = .1250 .1250 -.1188 (12696 PWs) bands (ev):
-13.3506 -13.3506 -8.7142 -8.7139 -8.6379 -7.7875 -6.4150 -5.9859
-5.9855 -5.3245 -5.3208 -4.8477 -4.8227 -4.5185 -4.4907 -4.4848
-3.1917 -3.1878 -3.1091 -3.0985 -2.9758 -2.9745 -2.3769 -2.3295
-2.3274 -2.1167 -1.6963 -1.3289 -1.3035 -1.2904 -1.1805 -.9951
-.9471 -.5350 -.1434 .0146 .2482 .8113 .8315 .8485
.9541 1.0356 1.5269 1.6280 1.8429 2.3497 2.6567 2.6873
2.7905 2.9992
k = .1250 .3750 -.1188 (12732 PWs) bands (ev):
-13.3406 -13.3406 -8.7872 -8.7872 -8.0806 -7.2324 -6.9716 -6.1289
-5.9600 -5.9580 -5.8613 -4.7783 -4.7689 -4.6957 -4.6878 -3.9948
-3.9473 -3.6985 -3.0569 -3.0544 -2.9211 -2.8700 -2.6590 -2.5666
-1.9556 -1.8050 -1.6081 -1.5130 -1.5129 -1.2377 -.7693 -.7266
-.5522 -.4714 -.4151 .2360 .3140 .3398 .5441 1.2182
1.3634 1.5159 1.6471 2.3438 2.4849 2.5872 2.9223 3.1191
3.2530 3.4101
k = .3750 .1250 -.1188 (12732 PWs) bands (ev):
-13.3482 -13.3482 -8.7092 -8.7090 -8.0808 -7.2333 -6.9720 -6.1383
-6.0287 -6.0097 -5.8547 -4.8295 -4.8158 -4.7778 -4.7443 -3.9928
-3.9470 -3.6985 -3.0148 -3.0108 -2.9208 -2.8690 -2.6571 -2.5665
-1.9692 -1.8014 -1.6071 -1.5176 -1.5121 -1.2440 -.7699 -.7391
-.5348 -.4716 -.3989 .2535 .3078 .3459 .5428 1.2680
1.3532 1.4976 1.6493 2.3418 2.4824 2.5902 2.9217 3.1797
3.2089 3.4113
k = .3750 .3750 -.1188 (12760 PWs) bands (ev):
-13.3383 -13.3383 -8.7810 -8.7810 -7.5252 -6.6804 -6.4224 -6.4185
-5.9903 -5.9900 -5.5814 -5.5767 -5.3238 -5.3135 -4.6825 -4.6808
-4.4896 -4.2282 -4.2162 -3.4600 -3.1645 -3.0963 -3.0713 -2.4220
-2.3552 -1.6906 -1.4995 -1.1836 -.9502 -.1206 -.0265 .0339
.1099 .4975 .7415 .8034 .8183 .9907 1.2801 1.6534
1.8172 1.9131 2.1223 2.1244 2.5558 2.5677 2.6232 2.8366
3.3471 3.4565
the Fermi energy is 1.6673 ev
! total energy = -137.44293198 ryd
band energy sum = -21.16390460 ryd
one-electron contribution = -594.74402945 ryd
hartree contribution = 319.52270425 ryd
xc contribution = -50.38190009 ryd
ewald contribution = 188.16471882 ryd
scf accuracy < .00010451 ryd
potential mean squ. error = 1.3E-17 ryd^2
correction for metals = -.00442550 ryd
convergence has been achieved
Forces acting on atoms:
atom 1 type 2 force = .00000000 .00093562 .00181887
atom 2 type 3 force = -.00016903 -.00009389 .00004188
atom 3 type 3 force = .00016903 -.00009389 .00004188
atom 4 type 2 force = .00000000 -.00093562 .00181887
atom 5 type 3 force = -.00016903 .00009389 .00004188
atom 6 type 3 force = .00016903 .00009389 .00004188
atom 7 type 1 force = .00000000 .00000000 .00047785
atom 8 type 1 force = .00000000 .00000000 .00022668
atom 9 type 1 force = .00000000 .00000000 .00014523
atom 10 type 1 force = .00000000 .00000000 -.00007852
atom 11 type 1 force = .00010514 .00011123 -.00049266
atom 12 type 1 force = .00010514 -.00011123 -.00049266
atom 13 type 1 force = -.00010514 .00011123 -.00049266
atom 14 type 1 force = -.00010514 -.00011123 -.00049266
atom 15 type 1 force = .00000000 .00000000 .00000000
atom 16 type 1 force = .00000000 .00000000 .00000000
atom 17 type 1 force = .00000000 .00000000 .00000000
atom 18 type 1 force = .00000000 .00000000 .00000000
atom 19 type 1 force = -.00010514 -.00011123 .00049266
atom 20 type 1 force = -.00010514 .00011123 .00049266
atom 21 type 1 force = .00010514 -.00011123 .00049266
atom 22 type 1 force = .00010514 .00011123 .00049266
atom 23 type 1 force = .00000000 .00000000 -.00047785
atom 24 type 1 force = .00000000 .00000000 -.00022668
atom 25 type 1 force = .00000000 .00000000 -.00014523
atom 26 type 1 force = .00000000 .00000000 .00007852
atom 27 type 2 force = .00000000 .00093562 -.00181887
atom 28 type 3 force = -.00016903 -.00009389 -.00004188
atom 29 type 3 force = .00016903 -.00009389 -.00004188
atom 30 type 2 force = .00000000 -.00093562 -.00181887
atom 31 type 3 force = -.00016903 .00009389 -.00004188
atom 32 type 3 force = .00016903 .00009389 -.00004188
Total force = .020985 Total SCF correction = .000061
forces : 216.28s CPU ( 11 calls, 19.662 s avg)
------------------------------------------------------------------------
Search of equilibrium positions: iteration # 11, scf threshold 1.11E-16
.500000000 .616136880 1.320680849 2
.661627819 .716124762 1.320155361 3
.338372181 .716124762 1.320155361 3
.500000000 .383863120 1.320680849 2
.661627819 .283875238 1.320155361 3
.338372181 .283875238 1.320155361 3
.500000000 .500000000 .735660187 1
.500000000 .000000000 .730534144 1
.000000000 .500000000 .730424208 1
.000000000 .000000000 .732598392 1
-.250263725 -.250176935 .369443453 1
-.250263725 .250176935 .369443453 1
.250263725 -.250176935 .369443453 1
.250263725 .250176935 .369443453 1
.500000000 .500000000 .000000000 1
.500000000 .000000000 .000000000 1
.000000000 .500000000 .000000000 1
.000000000 .000000000 .000000000 1
.250263725 .250176935 -.369443453 1
.250263725 -.250176935 -.369443453 1
-.250263725 .250176935 -.369443453 1
-.250263725 -.250176935 -.369443453 1
-.500000000 -.500000000 -.735660187 1
-.500000000 .000000000 -.730534144 1
.000000000 -.500000000 -.730424208 1
.000000000 .000000000 -.732598392 1
.500000000 .616136880 -1.320680849 2
.661627819 .716124762 -1.320155361 3
.338372181 .716124762 -1.320155361 3
.500000000 .383863120 -1.320680849 2
.661627819 .283875238 -1.320155361 3
.338372181 .283875238 -1.320155361 3
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 6873.98 secs
iteration # 1 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.11E-08, avg # of iterations = 4.0
potential mean squ. error = 4.9E-13 ryd^2
total energy = -137.44294771 ryd
total cpu time spent up to now is 6931.33 secs
iteration # 2 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 7.03E-10, avg # of iterations = 6.0
potential mean squ. error = 7.3E-13 ryd^2
total energy = -137.44294623 ryd
total cpu time spent up to now is 6999.50 secs
iteration # 3 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 3.52E-10, avg # of iterations = 6.0
potential mean squ. error = 2.3E-12 ryd^2
total energy = -137.44294335 ryd
total cpu time spent up to now is 7060.60 secs
iteration # 4 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.76E-10, avg # of iterations = 6.8
potential mean squ. error = 2.8E-13 ryd^2
total energy = -137.44294777 ryd
total cpu time spent up to now is 7125.08 secs
iteration # 5 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 8.79E-11, avg # of iterations = 7.2
potential mean squ. error = 1.4E-14 ryd^2
total energy = -137.44294878 ryd
total cpu time spent up to now is 7193.36 secs
iteration # 6 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 4.40E-11, avg # of iterations = 4.2
potential mean squ. error = 1.6E-15 ryd^2
total energy = -137.44294884 ryd
total cpu time spent up to now is 7244.67 secs
iteration # 7 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 2.20E-11, avg # of iterations = 5.5
potential mean squ. error = 1.1E-15 ryd^2
total energy = -137.44294884 ryd
total cpu time spent up to now is 7281.82 secs
iteration # 8 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.10E-11, avg # of iterations = 2.8
k = .1250 .1250 -.1188 (12696 PWs) bands (ev):
-13.3500 -13.3500 -8.7142 -8.7138 -8.6386 -7.7870 -6.4153 -5.9857
-5.9853 -5.3251 -5.3214 -4.8474 -4.8222 -4.5195 -4.4902 -4.4842
-3.1921 -3.1883 -3.1095 -3.0988 -2.9759 -2.9747 -2.3774 -2.3289
-2.3268 -2.1173 -1.6960 -1.3289 -1.3029 -1.2917 -1.1814 -.9953
-.9473 -.5356 -.1448 .0145 .2489 .8107 .8302 .8472
.9530 1.0345 1.5269 1.6284 1.8417 2.3490 2.6552 2.6862
2.7893 2.9989
k = .1250 .3750 -.1188 (12732 PWs) bands (ev):
-13.3400 -13.3400 -8.7872 -8.7871 -8.0812 -7.2318 -6.9722 -6.1283
-5.9598 -5.9578 -5.8615 -4.7790 -4.7691 -4.6952 -4.6872 -3.9960
-3.9467 -3.6991 -3.0571 -3.0546 -2.9223 -2.8695 -2.6595 -2.5669
-1.9557 -1.8045 -1.6087 -1.5133 -1.5123 -1.2381 -.7688 -.7278
-.5531 -.4717 -.4159 .2347 .3138 .3392 .5440 1.2170
1.3621 1.5148 1.6470 2.3426 2.4839 2.5865 2.9216 3.1178
3.2519 3.4108
k = .3750 .1250 -.1188 (12732 PWs) bands (ev):
-13.3476 -13.3476 -8.7091 -8.7090 -8.0815 -7.2328 -6.9726 -6.1377
-6.0285 -6.0094 -5.8549 -4.8293 -4.8153 -4.7784 -4.7442 -3.9940
-3.9464 -3.6991 -3.0150 -3.0110 -2.9219 -2.8685 -2.6576 -2.5668
-1.9692 -1.8008 -1.6077 -1.5170 -1.5124 -1.2445 -.7693 -.7402
-.5356 -.4718 -.3999 .2523 .3073 .3454 .5427 1.2667
1.3520 1.4965 1.6492 2.3406 2.4814 2.5896 2.9211 3.1783
3.2078 3.4120
k = .3750 .3750 -.1188 (12760 PWs) bands (ev):
-13.3377 -13.3377 -8.7810 -8.7809 -7.5259 -6.6798 -6.4230 -6.4191
-5.9901 -5.9898 -5.5809 -5.5762 -5.3245 -5.3137 -4.6820 -4.6802
-4.4890 -4.2283 -4.2164 -3.4612 -3.1647 -3.0965 -3.0714 -2.4231
-2.3565 -1.6901 -1.4996 -1.1844 -.9512 -.1216 -.0272 .0332
.1087 .4969 .7403 .8040 .8188 .9895 1.2808 1.6523
1.8159 1.9124 2.1222 2.1243 2.5556 2.5672 2.6227 2.8365
3.3478 3.4553
the Fermi energy is 1.6667 ev
! total energy = -137.44294884 ryd
band energy sum = -21.16531651 ryd
one-electron contribution = -594.55276243 ryd
hartree contribution = 319.42579931 ryd
xc contribution = -50.38096655 ryd
ewald contribution = 188.06940621 ryd
scf accuracy < .00020257 ryd
potential mean squ. error = 5.9E-17 ryd^2
correction for metals = -.00442538 ryd
convergence has been achieved
Forces acting on atoms:
atom 1 type 2 force = .00000000 .00074708 .00159119
atom 2 type 3 force = -.00015178 -.00007770 .00014191
atom 3 type 3 force = .00015178 -.00007770 .00014191
atom 4 type 2 force = .00000000 -.00074708 .00159119
atom 5 type 3 force = -.00015178 .00007770 .00014191
atom 6 type 3 force = .00015178 .00007770 .00014191
atom 7 type 1 force = .00000000 .00000000 .00040096
atom 8 type 1 force = .00000000 .00000000 .00015867
atom 9 type 1 force = .00000000 .00000000 .00008256
atom 10 type 1 force = .00000000 .00000000 -.00012184
atom 11 type 1 force = .00008676 .00009323 -.00040828
atom 12 type 1 force = .00008676 -.00009323 -.00040828
atom 13 type 1 force = -.00008676 .00009323 -.00040828
atom 14 type 1 force = -.00008676 -.00009323 -.00040828
atom 15 type 1 force = .00000000 .00000000 .00000000
atom 16 type 1 force = .00000000 .00000000 .00000000
atom 17 type 1 force = .00000000 .00000000 .00000000
atom 18 type 1 force = .00000000 .00000000 .00000000
atom 19 type 1 force = -.00008676 -.00009323 .00040828
atom 20 type 1 force = -.00008676 .00009323 .00040828
atom 21 type 1 force = .00008676 -.00009323 .00040828
atom 22 type 1 force = .00008676 .00009323 .00040828
atom 23 type 1 force = .00000000 .00000000 -.00040096
atom 24 type 1 force = .00000000 .00000000 -.00015867
atom 25 type 1 force = .00000000 .00000000 -.00008256
atom 26 type 1 force = .00000000 .00000000 .00012184
atom 27 type 2 force = .00000000 .00074708 -.00159119
atom 28 type 3 force = -.00015178 -.00007770 -.00014191
atom 29 type 3 force = .00015178 -.00007770 -.00014191
atom 30 type 2 force = .00000000 -.00074708 -.00159119
atom 31 type 3 force = -.00015178 .00007770 -.00014191
atom 32 type 3 force = .00015178 .00007770 -.00014191
Total force = .018558 Total SCF correction = .000130
forces : 235.34s CPU ( 12 calls, 19.612 s avg)
searching for next position (pslinmin)...
Eold = -137.44293198
Etot = -137.44294884
DEold = -.00372775
DEtot = -.00322148
linmin: 3rd order interpolation
Enext = -137.44298968 Xnext= 5.925501
------------------------------------------------------------------------
Search of equilibrium positions: iteration # 12, scf threshold 1.42E-15
.500000000 .616167891 1.321547104 2
.661627747 .716123470 1.320245955 3
.338372253 .716123470 1.320245955 3
.500000000 .383832109 1.321547104 2
.661627747 .283876530 1.320245955 3
.338372253 .283876530 1.320245955 3
.500000000 .500000000 .736213258 1
.500000000 .000000000 .730931092 1
.000000000 .500000000 .730779398 1
.000000000 .000000000 .732859044 1
-.250227386 -.250136351 .369211683 1
-.250227386 .250136351 .369211683 1
.250227386 -.250136351 .369211683 1
.250227386 .250136351 .369211683 1
.500000000 .500000000 .000000000 1
.500000000 .000000000 .000000000 1
.000000000 .500000000 .000000000 1
.000000000 .000000000 .000000000 1
.250227386 .250136351 -.369211683 1
.250227386 -.250136351 -.369211683 1
-.250227386 .250136351 -.369211683 1
-.250227386 -.250136351 -.369211683 1
-.500000000 -.500000000 -.736213258 1
-.500000000 .000000000 -.730931092 1
.000000000 -.500000000 -.730779398 1
.000000000 .000000000 -.732859044 1
.500000000 .616167891 -1.321547104 2
.661627747 .716123470 -1.320245955 3
.338372253 .716123470 -1.320245955 3
.500000000 .383832109 -1.321547104 2
.661627747 .283876530 -1.320245955 3
.338372253 .283876530 -1.320245955 3
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 7360.92 secs
iteration # 1 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.42E-07, avg # of iterations = 4.2
potential mean squ. error = 7.4E-12 ryd^2
total energy = -137.44296854 ryd
total cpu time spent up to now is 7421.62 secs
iteration # 2 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 2.73E-09, avg # of iterations = 9.0
potential mean squ. error = 1.3E-11 ryd^2
total energy = -137.44294094 ryd
total cpu time spent up to now is 7493.00 secs
iteration # 3 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.36E-09, avg # of iterations = 9.0
potential mean squ. error = 3.2E-11 ryd^2
total energy = -137.44292376 ryd
total cpu time spent up to now is 7561.89 secs
iteration # 4 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 6.82E-10, avg # of iterations = 12.2
potential mean squ. error = 1.3E-12 ryd^2
total energy = -137.44298973 ryd
total cpu time spent up to now is 7632.44 secs
iteration # 5 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 3.41E-10, avg # of iterations = 8.2
potential mean squ. error = 2.0E-13 ryd^2
total energy = -137.44299531 ryd
total cpu time spent up to now is 7701.17 secs
iteration # 6 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 1.71E-10, avg # of iterations = 7.5
potential mean squ. error = 1.7E-14 ryd^2
total energy = -137.44299602 ryd
total cpu time spent up to now is 7771.24 secs
iteration # 7 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 8.53E-11, avg # of iterations = 3.5
potential mean squ. error = 4.0E-15 ryd^2
total energy = -137.44299605 ryd
total cpu time spent up to now is 7815.87 secs
iteration # 8 ecut= 27.00 ryd beta= .50
Davidson diagonalization with overlap
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
eneter cegter 872532280 873172296 878977016
ethr = 4.26E-11, avg # of iterations = 2.8
k = .1250 .1250 -.1188 (12696 PWs) bands (ev):
-13.3472 -13.3471 -8.7141 -8.7137 -8.6414 -7.7842 -6.4162 -5.9846
-5.9842 -5.3280 -5.3243 -4.8461 -4.8197 -4.5241 -4.4874 -4.4813
-3.1942 -3.1908 -3.1110 -3.1001 -2.9766 -2.9754 -2.3799 -2.3260
-2.3239 -2.1201 -1.6946 -1.3290 -1.3000 -1.2979 -1.1856 -.9961
-.9481 -.5385 -.1517 .0138 .2524 .8080 .8244 .8411
.9479 1.0291 1.5266 1.6306 1.8356 2.3458 2.6479 2.6809
2.7835 2.9977
k = .1250 .3750 -.1188 (12732 PWs) bands (ev):
-13.3372 -13.3372 -8.7871 -8.7870 -8.0841 -7.2290 -6.9751 -6.1254
-5.9587 -5.9566 -5.8623 -4.7818 -4.7701 -4.6928 -4.6845 -4.0017
-3.9438 -3.7020 -3.0578 -3.0553 -2.9280 -2.8667 -2.6618 -2.5682
-1.9561 -1.8014 -1.6115 -1.5145 -1.5097 -1.2403 -.7662 -.7333
-.5570 -.4733 -.4196 .2286 .3122 .3373 .5433 1.2114
1.3558 1.5095 1.6466 2.3365 2.4791 2.5834 2.9186 3.1115
3.2466 3.4141
k = .3750 .1250 -.1188 (12732 PWs) bands (ev):
-13.3448 -13.3448 -8.7090 -8.7089 -8.0843 -7.2299 -6.9755 -6.1350
-6.0275 -6.0082 -5.8557 -4.8282 -4.8130 -4.7813 -4.7435 -3.9997
-3.9435 -3.7020 -3.0158 -3.0117 -2.9274 -2.8658 -2.6600 -2.5681
-1.9693 -1.7979 -1.6104 -1.5145 -1.5135 -1.2469 -.7668 -.7456
-.5394 -.4729 -.4047 .2465 .3049 .3440 .5420 1.2604
1.3459 1.4914 1.6488 2.3344 2.4765 2.5865 2.9181 3.1716
3.2028 3.4154
k = .3750 .3750 -.1188 (12760 PWs) bands (ev):
-13.3349 -13.3349 -8.7809 -8.7808 -7.5287 -6.6770 -6.4259 -6.4219
-5.9889 -5.9887 -5.5781 -5.5732 -5.3273 -5.3146 -4.6795 -4.6777
-4.4861 -4.2290 -4.2173 -3.4670 -3.1655 -3.0972 -3.0721 -2.4281
-2.3627 -1.6876 -1.5000 -1.1881 -.9562 -.1267 -.0307 .0297
.1031 .4941 .7347 .8070 .8213 .9838 1.2843 1.6470
1.8097 1.9094 2.1218 2.1239 2.5549 2.5648 2.6200 2.8363
3.3514 3.4499
the Fermi energy is 1.6639 ev
! total energy = -137.44299606 ryd
band energy sum = -21.17174304 ryd
one-electron contribution = -593.60960668 ryd
hartree contribution = 318.94737002 ryd
xc contribution = -50.37632469 ryd
ewald contribution = 187.59998863 ryd
scf accuracy < -.00096320 ryd
potential mean squ. error = 7.6E-16 ryd^2
correction for metals = -.00442334 ryd
convergence has been achieved
Forces acting on atoms:
atom 1 type 2 force = .00000000 -.00016789 .00047392
atom 2 type 3 force = -.00007686 -.00000587 .00063303
atom 3 type 3 force = .00007686 -.00000587 .00063303
atom 4 type 2 force = .00000000 .00016789 .00047392
atom 5 type 3 force = -.00007686 .00000587 .00063303
atom 6 type 3 force = .00007686 .00000587 .00063303
atom 7 type 1 force = .00000000 .00000000 .00002342
atom 8 type 1 force = .00000000 .00000000 -.00017580
atom 9 type 1 force = .00000000 .00000000 -.00022593
atom 10 type 1 force = .00000000 .00000000 -.00033699
atom 11 type 1 force = -.00000075 .00000742 .00000861
atom 12 type 1 force = -.00000075 -.00000742 .00000861
atom 13 type 1 force = .00000075 .00000742 .00000861
atom 14 type 1 force = .00000075 -.00000742 .00000861
atom 15 type 1 force = .00000000 .00000000 .00000000
atom 16 type 1 force = .00000000 .00000000 .00000000
atom 17 type 1 force = .00000000 .00000000 .00000000
atom 18 type 1 force = .00000000 .00000000 .00000000
atom 19 type 1 force = .00000075 -.00000742 -.00000861
atom 20 type 1 force = .00000075 .00000742 -.00000861
atom 21 type 1 force = -.00000075 -.00000742 -.00000861
atom 22 type 1 force = -.00000075 .00000742 -.00000861
atom 23 type 1 force = .00000000 .00000000 -.00002342
atom 24 type 1 force = .00000000 .00000000 .00017580
atom 25 type 1 force = .00000000 .00000000 .00022593
atom 26 type 1 force = .00000000 .00000000 .00033699
atom 27 type 2 force = .00000000 -.00016789 -.00047392
atom 28 type 3 force = -.00007686 -.00000587 -.00063303
atom 29 type 3 force = .00007686 -.00000587 -.00063303
atom 30 type 2 force = .00000000 .00016789 -.00047392
atom 31 type 3 force = -.00007686 .00000587 -.00063303
atom 32 type 3 force = .00007686 .00000587 -.00063303
Total force = .009952 Total SCF correction = .000295
forces : 254.61s CPU ( 13 calls, 19.585 s avg)
BFGS: convergence achieved, Efinal= -137.44299606
------------------------------------------------------------------------
Final estimate of positions
.500000000 .616160568 1.321872570 2
.661614662 .716118829 1.320328447 3
.338385338 .716118829 1.320328447 3
.500000000 .383839432 1.321872570 2
.661614662 .283881171 1.320328447 3
.338385338 .283881171 1.320328447 3
.500000000 .500000000 .736175648 1
.500000000 .000000000 .730859290 1
.000000000 .500000000 .730688775 1
.000000000 .000000000 .732706510 1
-.250212475 -.250119811 .369008412 1
-.250212475 .250119811 .369008412 1
.250212475 -.250119811 .369008412 1
.250212475 .250119811 .369008412 1
.500000000 .500000000 .000000000 1
.500000000 .000000000 .000000000 1
.000000000 .500000000 .000000000 1
.000000000 .000000000 .000000000 1
.250212475 .250119811 -.369008412 1
.250212475 -.250119811 -.369008412 1
-.250212475 .250119811 -.369008412 1
-.250212475 -.250119811 -.369008412 1
-.500000000 -.500000000 -.736175648 1
-.500000000 .000000000 -.730859290 1
.000000000 -.500000000 -.730688775 1
.000000000 .000000000 -.732706510 1
.500000000 .616160568 -1.321872570 2
.661614662 .716118829 -1.320328447 3
.338385338 .716118829 -1.320328447 3
.500000000 .383839432 -1.321872570 2
.661614662 .283881171 -1.320328447 3
.338385338 .283881171 -1.320328447 3
Writing file S5-4x4.pun for program phonon
PWSCF : 2h11m CPU time
init_run : 42.53s CPU
electrons : 7579.88s CPU ( 13 calls, 583.068 s avg)
electrons : 7579.88s CPU ( 13 calls, 583.068 s avg)
c_bands : 6032.97s CPU ( 99 calls, 60.939 s avg)
sum_band : 801.18s CPU ( 99 calls, 8.093 s avg)
v_of_rho : 292.05s CPU ( 112 calls, 2.608 s avg)
newd : 251.02s CPU ( 112 calls, 2.241 s avg)
mix_pot : 9.34s CPU ( 99 calls, .094 s avg)
c_bands : 6032.97s CPU ( 99 calls, 60.939 s avg)
init_us_2 : 13.02s CPU ( 848 calls, .015 s avg)
cegterg : 5987.32s CPU ( 400 calls, 14.968 s avg)
sum_band : 801.18s CPU ( 99 calls, 8.093 s avg)
sumbec : .62s CPU ( 19800 calls, .000 s avg)
addusdens : 253.93s CPU ( 99 calls, 2.565 s avg)
cegterg : 5987.32s CPU ( 400 calls, 14.968 s avg)
h_psi : 3428.00s CPU ( 3971 calls, .863 s avg)
g_psi : 23.70s CPU ( 3567 calls, .007 s avg)
overlap : 487.12s CPU ( 3567 calls, .137 s avg)
cdiaghg : 768.38s CPU ( 3571 calls, .215 s avg)
update : 896.06s CPU ( 3567 calls, .251 s avg)
last : 364.04s CPU ( 637 calls, .571 s avg)
h_psi : 3428.00s CPU ( 3971 calls, .863 s avg)
init : 554.92s CPU ( 3971 calls, .140 s avg)
firstfft : 938.56s CPU ( 91371 calls, .010 s avg)
secondfft : 866.96s CPU ( 91371 calls, .009 s avg)
add_vuspsi : 484.69s CPU ( 3971 calls, .122 s avg)
s_psi : 481.04s CPU ( 3971 calls, .121 s avg)
General routines
ccalbec : 639.33s CPU ( 4419 calls, .145 s avg)
cft3 : 161.13s CPU ( 1843 calls, .087 s avg)
cft3s : 1916.20s CPU ( 202753 calls, .009 s avg)
interpolate : 21.83s CPU ( 211 calls, .103 s avg)
davcio : .27s CPU ( 1994 calls, .000 s avg)
Parallel routines
reduce : 239.87s CPU ( 13851 calls, .017 s avg)
fft_scatter : 652.94s CPU ( 204596 calls, .003 s avg)
Dynamical memory: 52.78Mb current, 86.61Mb maximum
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