[Pw_forum] Order of Total Energy in SCF calculations
Manu Hegde
mhegde at uwaterloo.ca
Fri Dec 20 02:54:24 CET 2013
I have a question on order of total energy. I am getting wiered number!,
though SCF is converging!. The energy value looks like it is huge. Here is
my input and output file. Any suggestions?
&CONTROL
calculation = 'scf' ,
outdir = '/home/owner/' ,
pseudo_dir = '/host/qexpress/espresso-5.0.2/pseudo/' ,
prefix = 'gaoself' ,
/
&SYSTEM
ibrav = -12,
A = 12.34 ,
B = 3.08 ,
C = 5.87 ,
cosAB = 0 ,
cosAC = -0.24 ,
cosBC = 0 ,
nat = 10,
ntyp = 2,
ecutwfc = 70 ,
ecutrho = 840 ,
nosym = .true. ,
nbnd = 50,
tot_charge = 0.000000,
occupations = 'smearing' ,
degauss = 0.01 ,
smearing = 'gaussian' ,
exxdiv_treatment = 'gygi-baldereschi' ,
/
&ELECTRONS
electron_maxstep = 200,
conv_thr = 5.D-14 ,
startingpot = 'file' ,
startingwfc = 'atomic' ,
mixing_mode = 'local-TF' ,
mixing_beta = 0.4 ,
mixing_ndim = 10,
diagonalization = 'david' ,
/
ATOMIC_SPECIES
Ga 31.00000 Ga.pbe-mt_fhi.UPF
O 8.00000 O.pbe-kjpaw.UPF
ATOMIC_POSITIONS angstrom
Ga 0.003340000 0.000000000 4.524200000 1 0 1
Ga -0.010300000 0.000000000 4.529900000 1 0 1
Ga 3.253000000 0.000000000 3.908800000 1 0 1
Ga 3.240700000 0.000000000 3.908800000 1 0 1
O 1.857800000 0.000000000 0.621080000 1 0 1
O 1.918300000 0.000000000 0.575400000 1 0 1
O 5.746000000 0.000000000 1.464300000 1 0 1
O 5.761100000 0.000000000 1.452900000 1 0 1
O 9.578100000 0.000000000 2.484300000 1 0 1
O 9.602800000 0.000000000 2.484300000 1 0 1
K_POINTS automatic
3 3 3 0 0 0
My out file is here..
Program PWSCF v.5.0.2 (svn rev. 9392) starts on 19Dec2013 at 16:54:47
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details
at
http://www.quantum-espresso.org/quote.php
Serial version
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
Reading input from standard input
file Ga.pbe-mt_fhi.UPF: wavefunction(s) 4d 4f renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 9059 3023 841 600859 115693 16833
bravais-lattice index = -12
lattice parameter (alat) = 23.3192 a.u.
unit-cell volume = 1461.5653 (a.u.)^3
number of atoms/cell = 10
number of atomic types = 2
number of electrons = 48.00
number of Kohn-Sham states= 50
kinetic-energy cutoff = 70.0000 Ry
charge density cutoff = 840.0000 Ry
convergence threshold = 5.0E-14
mixing beta = 0.4000
number of iterations used = 10 local-TF mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0)
EXX-fraction = 0.00
celldm(1)= 23.319220 celldm(2)= 0.249595 celldm(3)= 0.475689
celldm(4)= 0.000000 celldm(5)= -0.240000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 0.249595 0.000000 )
a(3) = ( -0.114165 0.000000 0.461786 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 0.247226 )
b(2) = ( 0.000000 4.006494 -0.000000 )
b(3) = ( 0.000000 0.000000 2.165506 )
PseudoPot. # 1 for Ga read from file:
/host/qexpress/espresso-5.0.2/pseudo/Ga.pbe-mt_fhi.UPF
MD5 check sum: d2addd91d8bcf9a88adfbbdfd2637de8
Pseudo is Norm-conserving, Zval = 3.0
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Using radial grid of 529 points, 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 3
PseudoPot. # 2 for O read from file:
/host/qexpress/espresso-5.0.2/pseudo/O.pbe-kjpaw.UPF
MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: BESSEL
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ga 3.00 31.00000 Ga( 1.00)
O 6.00 8.00000 O( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Ga tau( 1) = ( 0.0002707 0.0000000 0.3666288
)
2 Ga tau( 2) = ( -0.0008347 0.0000000 0.3670908
)
3 Ga tau( 3) = ( 0.2636143 0.0000000 0.3167585
)
4 Ga tau( 4) = ( 0.2626175 0.0000000 0.3167585
)
5 O tau( 5) = ( 0.1505511 0.0000000 0.0503306
)
6 O tau( 6) = ( 0.1554538 0.0000000 0.0466288
)
7 O tau( 7) = ( 0.4656402 0.0000000 0.1186629
)
8 O tau( 8) = ( 0.4668639 0.0000000 0.1177391
)
9 O tau( 9) = ( 0.7761831 0.0000000 0.2013209
)
10 O tau( 10) = ( 0.7781848 0.0000000 0.2013209
)
number of k points= 14 gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
k( 2) = ( 0.0000000 0.0000000 0.7218354), wk = 0.1481481
k( 3) = ( 0.0000000 1.3354978 0.0000000), wk = 0.1481481
k( 4) = ( 0.0000000 1.3354978 0.7218354), wk = 0.1481481
k( 5) = ( 0.0000000 1.3354978 -0.7218354), wk = 0.1481481
k( 6) = ( 0.3333333 0.0000000 0.0824086), wk = 0.1481481
k( 7) = ( 0.3333333 0.0000000 0.8042439), wk = 0.1481481
k( 8) = ( 0.3333333 0.0000000 -0.6394268), wk = 0.1481481
k( 9) = ( 0.3333333 1.3354978 0.0824086), wk = 0.1481481
k( 10) = ( 0.3333333 1.3354978 0.8042439), wk = 0.1481481
k( 11) = ( 0.3333333 1.3354978 -0.6394268), wk = 0.1481481
k( 12) = ( 0.3333333 -1.3354978 0.0824086), wk = 0.1481481
k( 13) = ( 0.3333333 -1.3354978 0.8042439), wk = 0.1481481
k( 14) = ( 0.3333333 -1.3354978 -0.6394268), wk = 0.1481481
Dense grid: 600859 G-vectors FFT dimensions: ( 216, 54, 108)
Smooth grid: 115693 G-vectors FFT dimensions: ( 125, 32, 60)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 11.05 Mb ( 14483, 50)
NL pseudopotentials 23.87 Mb ( 14483, 108)
Each V/rho on FFT grid 19.22 Mb (1259712)
Each G-vector array 4.58 Mb ( 600859)
G-vector shells 1.18 Mb ( 154426)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 44.20 Mb ( 14483, 200)
Each subspace H/S matrix 0.61 Mb ( 200, 200)
Each <psi_i|beta_j> matrix 0.08 Mb ( 108, 50)
Arrays for rho mixing 192.22 Mb (1259712, 10)
The initial density is read from file :
/home/owner/gaoself.save/charge-density.dat
Starting wfc are 88 atomic wfcs
total cpu time spent up to now is 111.8 secs
per-process dynamical memory: 265.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-05, avg # of iterations = 16.9
negative rho (up, down): 0.683E-06 0.000E+00
total cpu time spent up to now is 637.4 secs
total energy = 4946.78695244 Ry
Harris-Foulkes estimate = 4944.91791480 Ry
estimated scf accuracy < 10.69244412 Ry
iteration # 2 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.0
negative rho (up, down): 0.161E-02 0.000E+00
total cpu time spent up to now is 740.7 secs
total energy = 4949.30559241 Ry
Harris-Foulkes estimate = 4946.68129906 Ry
estimated scf accuracy < 6.17867873 Ry
iteration # 3 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.4
negative rho (up, down): 0.215E-03 0.000E+00
total cpu time spent up to now is 844.3 secs
total energy = 4948.57343128 Ry
Harris-Foulkes estimate = 4948.44450193 Ry
estimated scf accuracy < 0.95276848 Ry
iteration # 4 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.98E-03, avg # of iterations = 5.0
negative rho (up, down): 0.105E-05 0.000E+00
total cpu time spent up to now is 961.0 secs
total energy = 4948.63966786 Ry
Harris-Foulkes estimate = 4948.52408429 Ry
estimated scf accuracy < 0.37290920 Ry
iteration # 5 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.77E-04, avg # of iterations = 3.9
total cpu time spent up to now is 1090.0 secs
total energy = 4948.69182809 Ry
Harris-Foulkes estimate = 4948.60699121 Ry
estimated scf accuracy < 0.28554286 Ry
iteration # 6 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.95E-04, avg # of iterations = 1.1
total cpu time spent up to now is 1193.1 secs
total energy = 4948.68116852 Ry
Harris-Foulkes estimate = 4948.67276687 Ry
estimated scf accuracy < 0.01879843 Ry
iteration # 7 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.92E-05, avg # of iterations = 7.4
total cpu time spent up to now is 1416.1 secs
total energy = 4948.67659939 Ry
Harris-Foulkes estimate = 4948.67623945 Ry
estimated scf accuracy < 0.00538817 Ry
iteration # 8 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.12E-05, avg # of iterations = 2.0
total cpu time spent up to now is 1523.6 secs
total energy = 4948.67664412 Ry
Harris-Foulkes estimate = 4948.67647246 Ry
estimated scf accuracy < 0.00075900 Ry
iteration # 9 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.58E-06, avg # of iterations = 5.6
total cpu time spent up to now is 1641.2 secs
total energy = 4948.67660970 Ry
Harris-Foulkes estimate = 4948.67651596 Ry
estimated scf accuracy < 0.00079315 Ry
iteration # 10 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.58E-06, avg # of iterations = 1.0
total cpu time spent up to now is 1744.6 secs
total energy = 4948.67656635 Ry
Harris-Foulkes estimate = 4948.67653403 Ry
estimated scf accuracy < 0.00039428 Ry
iteration # 11 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 8.21E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1849.5 secs
total energy = 4948.67654647 Ry
Harris-Foulkes estimate = 4948.67653752 Ry
estimated scf accuracy < 0.00014788 Ry
iteration # 12 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.08E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1955.2 secs
total energy = 4948.67653912 Ry
Harris-Foulkes estimate = 4948.67653842 Ry
estimated scf accuracy < 0.00001989 Ry
iteration # 13 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.14E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2061.8 secs
total energy = 4948.67653724 Ry
Harris-Foulkes estimate = 4948.67653742 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 14 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.98E-10, avg # of iterations = 4.3
total cpu time spent up to now is 2213.5 secs
total energy = 4948.67653671 Ry
Harris-Foulkes estimate = 4948.67653668 Ry
estimated scf accuracy < 0.00000100 Ry
iteration # 15 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.98E-10, avg # of iterations = 2.0
total cpu time spent up to now is 2325.0 secs
total energy = 4948.67653662 Ry
Harris-Foulkes estimate = 4948.67653664 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 16 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.83E-10, avg # of iterations = 1.0
total cpu time spent up to now is 2430.0 secs
total energy = 4948.67653659 Ry
Harris-Foulkes estimate = 4948.67653661 Ry
estimated scf accuracy < 6.8E-09 Ry
iteration # 17 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.42E-11, avg # of iterations = 3.0
total cpu time spent up to now is 2550.5 secs
total energy = 4948.67653659 Ry
Harris-Foulkes estimate = 4948.67653659 Ry
estimated scf accuracy < 4.9E-10 Ry
iteration # 18 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.02E-12, avg # of iterations = 3.1
total cpu time spent up to now is 2671.1 secs
total energy = 4948.67653658 Ry
Harris-Foulkes estimate = 4948.67653659 Ry
estimated scf accuracy < 2.2E-10 Ry
iteration # 19 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.57E-13, avg # of iterations = 4.0
total cpu time spent up to now is 2826.5 secs
total energy = 4948.67653659 Ry
Harris-Foulkes estimate = 4948.67653658 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 20 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.57E-13, avg # of iterations = 4.3
total cpu time spent up to now is 2985.4 secs
total energy = 4948.67653659 Ry
Harris-Foulkes estimate = 4948.67653658 Ry
estimated scf accuracy < 1.3E-09 Ry
iteration # 21 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.57E-13, avg # of iterations = 2.9
total cpu time spent up to now is 3112.1 secs
total energy = 4948.67653659 Ry
Harris-Foulkes estimate = 4948.67653659 Ry
estimated scf accuracy < 1.1E-11 Ry
iteration # 22 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.9
total cpu time spent up to now is 3222.0 secs
total energy = 4948.67653658 Ry
Harris-Foulkes estimate = 4948.67653659 Ry
estimated scf accuracy < 3.7E-12 Ry
iteration # 23 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 4.0
total cpu time spent up to now is 3365.7 secs
total energy = 4948.67653658 Ry
Harris-Foulkes estimate = 4948.67653658 Ry
estimated scf accuracy < 7.8E-11 Ry
iteration # 24 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 2.3
total cpu time spent up to now is 3486.4 secs
total energy = 4948.67653659 Ry
Harris-Foulkes estimate = 4948.67653658 Ry
estimated scf accuracy < 2.6E-10 Ry
iteration # 25 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 4.0
total cpu time spent up to now is 3650.6 secs
total energy = 4948.67653659 Ry
Harris-Foulkes estimate = 4948.67653659 Ry
estimated scf accuracy < 1.4E-10 Ry
iteration # 26 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 3.9
total cpu time spent up to now is 3790.5 secs
total energy = 4948.67653659 Ry
Harris-Foulkes estimate = 4948.67653659 Ry
estimated scf accuracy < 8.7E-13 Ry
iteration # 27 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 3893.7 secs
total energy = 4948.67653659 Ry
Harris-Foulkes estimate = 4948.67653659 Ry
estimated scf accuracy < 2.9E-13 Ry
iteration # 28 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 3998.8 secs
total energy = 4948.67653659 Ry
Harris-Foulkes estimate = 4948.67653659 Ry
estimated scf accuracy < 6.0E-13 Ry
iteration # 29 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 4104.0 secs
total energy = 4948.67653659 Ry
Harris-Foulkes estimate = 4948.67653659 Ry
estimated scf accuracy < 3.1E-13 Ry
iteration # 30 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 4206.8 secs
total energy = 4948.67653659 Ry
Harris-Foulkes estimate = 4948.67653659 Ry
estimated scf accuracy < 1.5E-13 Ry
iteration # 31 ecut= 70.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-13, avg # of iterations = 1.0
total cpu time spent up to now is 4308.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 14483 PWs) bands (ev):
-89.6706 -89.6234 -89.5349 -89.3444 -89.3035 -89.2157 -85.8633 -85.6315
-85.6233 -39.7102 -39.5198 -39.2495 -9.4270 -8.1362 -2.0012 -1.2305
-0.2583 0.7355 0.8580 1.6233 1.9001 2.5396 2.9760 3.0213
3.2705 3.4595 3.8248 4.9809 5.4236 5.6166 6.0868 6.0909
6.3638 6.5802 7.2603 7.6113 8.4522 8.6319 8.9447 9.0384
9.1007 9.1402 9.3259 9.4740 9.8839 9.9973 10.6056 11.4244
11.5616 11.6672
k = 0.0000 0.0000 0.7218 ( 14417 PWs) bands (ev):
-89.6705 -89.6234 -89.5348 -89.3444 -89.3035 -89.2156 -85.8633 -85.6315
-85.6232 -39.7102 -39.5198 -39.2494 -9.4644 -8.0971 -2.0763 -1.1269
-0.6082 0.5827 1.0293 1.6847 2.2727 2.7029 3.0208 3.0540
3.4174 3.4939 4.1789 4.9469 5.2031 5.6369 6.1062 6.1239
6.3651 6.6371 6.8889 7.5932 8.0571 8.6355 8.9284 9.0183
9.0967 9.1155 9.3179 9.4791 9.6537 9.8763 10.5017 11.1351
11.3980 11.8489
k = 0.0000 1.3355 0.0000 ( 14442 PWs) bands (ev):
-89.6704 -89.6233 -89.5364 -89.3443 -89.3034 -89.2172 -85.8632 -85.6314
-85.6251 -39.6478 -39.4581 -39.1836 -8.2182 -6.8068 -2.1649 -0.9944
-0.1906 0.1351 0.6409 0.9040 1.0095 2.0041 2.1538 2.7111
3.1294 3.6315 3.9640 4.3825 5.1784 5.8075 5.9843 6.1886
6.3284 6.4950 6.7634 6.7804 7.0175 7.1173 7.3726 7.5464
7.9592 8.2775 9.0427 9.9991 10.7824 10.9872 11.1863 11.8125
12.0242 12.1396
k = 0.0000 1.3355 0.7218 ( 14458 PWs) bands (ev):
-89.6705 -89.6233 -89.5364 -89.3443 -89.3034 -89.2172 -85.8632 -85.6314
-85.6252 -39.6478 -39.4581 -39.1836 -8.2528 -6.7709 -2.1365 -1.0472
-0.0923 0.1519 0.5307 0.6930 1.0792 1.7799 2.3658 2.7308
2.9863 3.8313 4.0202 4.8467 5.3126 5.7522 5.9086 6.0861
6.4005 6.5023 6.6857 6.9104 6.9271 7.2107 7.3396 7.5544
7.8730 8.3504 8.7514 10.1731 10.7338 10.9416 11.1357 11.8178
12.1608 12.2637
k = 0.0000 1.3355-0.7218 ( 14458 PWs) bands (ev):
-89.6705 -89.6233 -89.5364 -89.3443 -89.3034 -89.2172 -85.8632 -85.6314
-85.6252 -39.6478 -39.4581 -39.1836 -8.2528 -6.7709 -2.1365 -1.0472
-0.0923 0.1519 0.5307 0.6930 1.0792 1.7799 2.3658 2.7308
2.9863 3.8313 4.0202 4.8467 5.3126 5.7522 5.9086 6.0861
6.4005 6.5023 6.6857 6.9104 6.9271 7.2107 7.3396 7.5544
7.8730 8.3504 8.7514 10.1731 10.7338 10.9416 11.1357 11.8178
12.1608 12.2637
k = 0.3333 0.0000 0.0824 ( 14479 PWs) bands (ev):
-89.6706 -89.6234 -89.5349 -89.3444 -89.3035 -89.2156 -85.8633 -85.6315
-85.6233 -39.7102 -39.5198 -39.2495 -9.4270 -8.1362 -2.0020 -1.2268
-0.2599 0.7470 0.8144 1.6859 1.9313 2.4629 3.0136 3.0213
3.1241 3.5234 3.9124 5.0386 5.3204 5.5838 6.0909 6.1770
6.2988 6.5743 7.2691 7.7612 8.2943 8.6320 8.9449 9.0386
9.1008 9.1400 9.3256 9.4747 9.8840 9.9243 10.6799 11.4245
11.4653 11.8955
k = 0.3333 0.0000 0.8042 ( 14442 PWs) bands (ev):
-89.6705 -89.6234 -89.5348 -89.3444 -89.3035 -89.2156 -85.8633 -85.6315
-85.6232 -39.7102 -39.5198 -39.2494 -9.4644 -8.0971 -2.0749 -1.1218
-0.6220 0.5597 1.0564 1.7916 2.1815 2.6640 3.0208 3.0758
3.3746 3.4926 4.1596 5.1334 5.2422 5.5971 5.9371 6.1238
6.2946 6.6891 6.9956 7.5387 8.0777 8.6355 8.9282 9.0182
9.0962 9.1162 9.3174 9.4795 9.6616 9.8764 10.2975 11.3980
11.4970 11.9018
k = 0.3333 0.0000-0.6394 ( 14424 PWs) bands (ev):
-89.6705 -89.6234 -89.5348 -89.3444 -89.3035 -89.2156 -85.8633 -85.6315
-85.6232 -39.7102 -39.5198 -39.2494 -9.4644 -8.0971 -2.0733 -1.1326
-0.6074 0.5592 1.0394 1.7323 2.2611 2.7127 3.0208 3.0908
3.4018 3.5169 3.9684 4.9735 5.2496 5.8686 6.0635 6.1238
6.3526 6.5809 6.8430 7.4068 8.2587 8.6356 8.9281 9.0186
9.0967 9.1157 9.3175 9.4792 9.7409 9.8763 10.2501 11.3979
11.4369 11.9129
k = 0.3333 1.3355 0.0824 ( 14451 PWs) bands (ev):
-89.6704 -89.6233 -89.5364 -89.3443 -89.3034 -89.2172 -85.8632 -85.6314
-85.6252 -39.6478 -39.4581 -39.1836 -8.2182 -6.8068 -2.1648 -0.9942
-0.1935 0.1304 0.6777 0.8471 1.0461 2.0153 2.1213 2.7385
3.1469 3.5092 3.9319 4.5839 5.2094 5.7463 5.9105 6.1809
6.3530 6.4851 6.7372 6.8246 6.9693 7.1321 7.2771 7.6326
7.9353 8.4540 8.9161 10.0437 10.7264 10.8954 11.3140 11.8460
11.8877 12.1819
k = 0.3333 1.3355 0.8042 ( 14460 PWs) bands (ev):
-89.6705 -89.6233 -89.5364 -89.3443 -89.3034 -89.2172 -85.8632 -85.6314
-85.6252 -39.6478 -39.4581 -39.1836 -8.2528 -6.7709 -2.1364 -1.0461
-0.0871 0.1315 0.5375 0.7582 0.9957 1.7809 2.3803 2.7455
3.0812 3.7781 3.9276 4.7180 5.5768 5.7462 5.9282 6.1177
6.3835 6.4538 6.7270 6.7520 6.9115 7.1903 7.4088 7.5623
7.8930 8.3122 8.7789 10.2185 10.5950 11.0069 11.1725 11.8332
11.9983 12.2502
k = 0.3333 1.3355-0.6394 ( 14453 PWs) bands (ev):
-89.6705 -89.6233 -89.5364 -89.3443 -89.3034 -89.2172 -85.8632 -85.6314
-85.6252 -39.6478 -39.4581 -39.1836 -8.2528 -6.7709 -2.1365 -1.0452
-0.0951 0.1552 0.5255 0.6982 1.0687 1.7614 2.3669 2.7398
3.0646 3.8214 4.1779 4.4070 5.4976 5.7899 5.9075 6.0626
6.4624 6.4902 6.7192 6.8904 6.9691 7.2517 7.4115 7.4750
7.8092 8.1593 8.9048 10.1758 10.6618 11.0410 11.1572 11.8151
12.0531 12.2283
k = 0.3333-1.3355 0.0824 ( 14451 PWs) bands (ev):
-89.6704 -89.6233 -89.5364 -89.3443 -89.3034 -89.2172 -85.8632 -85.6314
-85.6252 -39.6478 -39.4581 -39.1836 -8.2182 -6.8068 -2.1648 -0.9942
-0.1935 0.1304 0.6777 0.8471 1.0461 2.0153 2.1213 2.7385
3.1469 3.5092 3.9319 4.5839 5.2094 5.7463 5.9105 6.1809
6.3530 6.4851 6.7372 6.8246 6.9693 7.1321 7.2771 7.6326
7.9353 8.4540 8.9161 10.0437 10.7264 10.8954 11.3140 11.8460
11.8877 12.1819
k = 0.3333-1.3355 0.8042 ( 14460 PWs) bands (ev):
-89.6705 -89.6233 -89.5364 -89.3443 -89.3034 -89.2172 -85.8632 -85.6314
-85.6252 -39.6478 -39.4581 -39.1836 -8.2528 -6.7709 -2.1364 -1.0461
-0.0871 0.1315 0.5375 0.7582 0.9957 1.7809 2.3803 2.7455
3.0812 3.7781 3.9276 4.7180 5.5768 5.7462 5.9282 6.1177
6.3835 6.4538 6.7270 6.7520 6.9115 7.1903 7.4088 7.5623
7.8930 8.3122 8.7789 10.2185 10.5950 11.0069 11.1725 11.8332
11.9983 12.2502
k = 0.3333-1.3355-0.6394 ( 14453 PWs) bands (ev):
-89.6705 -89.6233 -89.5364 -89.3443 -89.3034 -89.2172 -85.8632 -85.6314
-85.6252 -39.6478 -39.4581 -39.1836 -8.2528 -6.7709 -2.1365 -1.0452
-0.0951 0.1552 0.5255 0.6982 1.0687 1.7614 2.3669 2.7398
3.0646 3.8214 4.1779 4.4070 5.4976 5.7899 5.9075 6.0626
6.4624 6.4902 6.7192 6.8904 6.9691 7.2517 7.4115 7.4750
7.8092 8.1593 8.9048 10.1758 10.6618 11.0410 11.1572 11.8151
12.0531 12.2283
the Fermi energy is 3.0516 ev
! total energy = 4948.67653659 Ry
Harris-Foulkes estimate = 4948.67653659 Ry
estimated scf accuracy < 2.7E-14 Ry
The total energy is the sum of the following terms:
one-electron contribution = -418.28824981 Ry
hartree contribution = 172.04233534 Ry
xc contribution = -53.20237765 Ry
ewald contribution = 5304.14344253 Ry
one-center paw contrib. = -56.01162391 Ry
smearing contrib. (-TS) = -0.00698992 Ry
convergence has been achieved in 31 iterations
Writing output data file gaoself.save
init_run : 110.77s CPU 111.46s WALL ( 1 calls)
electrons : 4133.19s CPU 4196.29s WALL ( 1 calls)
Called by init_run:
wfcinit : 61.09s CPU 61.41s WALL ( 1 calls)
potinit : 2.61s CPU 2.71s WALL ( 1 calls)
Called by electrons:
c_bands : 3276.22s CPU 3322.64s WALL ( 31 calls)
sum_band : 555.02s CPU 563.02s WALL ( 31 calls)
v_of_rho : 59.86s CPU 61.53s WALL ( 32 calls)
newd : 175.34s CPU 181.22s WALL ( 32 calls)
mix_rho : 52.21s CPU 52.50s WALL ( 31 calls)
Called by c_bands:
init_us_2 : 31.55s CPU 32.50s WALL ( 882 calls)
cegterg : 3208.49s CPU 3247.06s WALL ( 434 calls)
Called by *egterg:
h_psi : 1792.26s CPU 1796.64s WALL ( 1789 calls)
s_psi : 204.21s CPU 204.56s WALL ( 1789 calls)
g_psi : 9.55s CPU 9.56s WALL ( 1341 calls)
cdiaghg : 35.02s CPU 35.06s WALL ( 1775 calls)
Called by h_psi:
add_vuspsi : 459.63s CPU 460.47s WALL ( 1789 calls)
General routines
calbec : 481.56s CPU 482.35s WALL ( 2223 calls)
fft : 33.55s CPU 33.61s WALL ( 507 calls)
ffts : 13.09s CPU 13.14s WALL ( 1425 calls)
fftw : 795.41s CPU 797.70s WALL ( 136112 calls)
interpolate : 5.42s CPU 5.43s WALL ( 63 calls)
davcio : 0.41s CPU 8.88s WALL ( 1316 calls)
PAW routines
PAW_pot : 17.22s CPU 17.24s WALL ( 32 calls)
PAW_ddot : 12.26s CPU 12.29s WALL ( 1541 calls)
PWSCF : 1h10m CPU 1h11m WALL
This run was terminated on: 18: 6:35 19Dec2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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