[QE-users] EXX+soc in QE 6.3 ?
Malte Sachs
malte.sachs at chemie.uni-marburg.de
Wed Aug 15 14:49:11 CEST 2018
Dear all,
I've tried to perform a calculation of PbF2 with QE-6.3 using the hybrid
functional PBE0 together with spin-orbit coupling and the sg15-ONCP
NCPPs. The calculation starts and ends without errors. However,
inspecting the eigenvalues I cannot see any influence of the spin-orbit
coupling. E.g. for the Gamma-Point:
k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev):
-19.4836 -19.4836 -18.9442 -18.9442 -11.4661 -11.4661 -11.4661 -11.4661
-8.9347 -8.9347 -8.8598 -8.8598 -8.8598 -8.8598 -0.4010 -0.4010
1.0062 1.0062 1.0062 1.0062 1.0504 1.0504 1.4205 1.4205
1.5548 1.5548 1.5548 1.5548
At least for the lowest Pb d-semi core states I would expect to see an
effect. Is exx+soc implemented in version 6.3?
Best regards,
Malte
--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
http://www.uni-marburg.de/fb15/ag-kraus/
-------------- next part --------------
&CONTROL
calculation = 'scf'
restart_mode = 'from_scratch'
title = 'PbF2'
prefix = 'PbF2'
pseudo_dir = '/home/Sachsm/Promotion/Pseudos'
wf_collect = .true.
outdir = './outdir'
/
&SYSTEM
ibrav = 2
a = 5.942
nat = 2
ntyp = 2
ecutwfc = 50
lspinorb = .true.
noncolin = .true.
occupations = 'fixed'
input_dft = 'PBE0'
exxdiv_treatment = 'gygi-baldereschi'
x_gamma_extrapolation = .true.
nqx1 = 1,
nqx2 = 1,
nqx3 = 1,
space_group = 225,
/
&ELECTRONS
conv_thr = 1.D-8
mixing_beta = 0.7
mixing_mode = 'plain'
electron_maxstep = 100
mixing_ndim = 16
/
ATOMIC_SPECIES
F 18.998 F_ONCV_PBE_FR-1.0.upf
Pb 207.2 Pb_ONCV_PBE_FR-1.0.upf
ATOMIC_POSITIONS crystal_sg
Pb 0.000000 0.000000 0.000000
F 0.25 0.25 0.25
K_POINTS (automatic)
2 2 2 0 0 0
-------------- next part --------------
Program PWSCF v.6.3MaX starts on 11Aug2018 at 21:16:23
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from scf.in
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
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: setup a grid of 3 q-points centered on each k-point
(k+q)-points:
0.0000000 0.0000000 0.0000000 1 1
0.5000000 -0.5000000 0.5000000 2 1
0.0000000 -1.0000000 0.0000000 3 1
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 214 214 63 4215 4215 670
Max 215 215 64 4218 4218 673
Sum 859 859 253 16865 16865 2685
Title:
PbF2
bravais-lattice index = 2
lattice parameter (alat) = 11.2288 a.u.
unit-cell volume = 353.9440 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 28.00
number of Kohn-Sham states= 28
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 200.0000 Ry
cutoff for Fock operator = 200.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 16 plain mixing
Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
Non magnetic calculation with spin-orbit
celldm(1)= 11.228753 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for F read from file:
/home/Sachsm/Promotion/Pseudos/F_ONCV_PBE_FR-1.0.upf
MD5 check sum: 4dc968c48e3dd4ccf5ddec55c4844428
Pseudo is Norm-conserving, Zval = 7.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 602 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
PseudoPot. # 2 for Pb read from file:
/home/Sachsm/Promotion/Pseudos/Pb_ONCV_PBE_FR-1.0.upf
MD5 check sum: 3c3dadfc5f2d0f3a7410c7b272e43149
Pseudo is Norm-conserving, Zval = 14.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 602 points, 14 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
l(11) = 3
l(12) = 3
l(13) = 3
l(14) = 3
atomic species valence mass pseudopotential
F 7.00 18.99800 F ( 1.00)
Pb 14.00 207.20000 Pb( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Pb tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 F tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
3 F tau( 3) = ( -0.7500000 0.7500000 0.7500000 )
number of k points= 3
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.5000000
k( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.3750000
Dense grid: 16865 G-vectors FFT dimensions: ( 36, 36, 36)
Estimated max dynamical RAM per process > 73.90 MB
Estimated total dynamical RAM > 295.60 MB
Initial potential from superposition of free atoms
starting charge 27.89374, renormalised to 28.00000
Starting wfcs are random
total cpu time spent up to now is 1.2 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 8.0
total cpu time spent up to now is 4.4 secs
total energy = -208.32252216 Ry
Harris-Foulkes estimate = -208.56105105 Ry
estimated scf accuracy < 0.32080216 Ry
iteration # 2 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.15E-03, avg # of iterations = 3.0
total cpu time spent up to now is 5.8 secs
total energy = -208.37993043 Ry
Harris-Foulkes estimate = -208.54797277 Ry
estimated scf accuracy < 0.34383556 Ry
iteration # 3 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.15E-03, avg # of iterations = 2.3
total cpu time spent up to now is 7.1 secs
total energy = -208.45713091 Ry
Harris-Foulkes estimate = -208.45916005 Ry
estimated scf accuracy < 0.00513334 Ry
iteration # 4 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.83E-05, avg # of iterations = 2.7
total cpu time spent up to now is 8.5 secs
total energy = -208.45830743 Ry
Harris-Foulkes estimate = -208.45835869 Ry
estimated scf accuracy < 0.00013662 Ry
iteration # 5 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.88E-07, avg # of iterations = 2.3
total cpu time spent up to now is 9.7 secs
total energy = -208.45832298 Ry
Harris-Foulkes estimate = -208.45832692 Ry
estimated scf accuracy < 0.00000964 Ry
iteration # 6 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.44E-08, avg # of iterations = 2.7
total cpu time spent up to now is 11.2 secs
total energy = -208.45832589 Ry
Harris-Foulkes estimate = -208.45832624 Ry
estimated scf accuracy < 0.00000110 Ry
iteration # 7 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.91E-09, avg # of iterations = 2.0
total cpu time spent up to now is 12.4 secs
total energy = -208.45832585 Ry
Harris-Foulkes estimate = -208.45832596 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 8 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.72E-10, avg # of iterations = 2.3
total cpu time spent up to now is 13.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev):
-15.4668 -15.4668 -14.8768 -14.8768 -10.1625 -10.1625 -10.1625 -10.1625
-7.6349 -7.6349 -7.5923 -7.5923 -7.5923 -7.5923 1.0961 1.0961
3.2230 3.2230 3.2230 3.2230 3.2281 3.2281 3.6240 3.6240
3.7867 3.7867 3.7867 3.7867
k = 0.5000-0.5000 0.5000 ( 2120 PWs) bands (ev):
-15.1941 -15.1941 -15.1260 -15.1260 -10.1569 -10.1569 -10.0701 -10.0701
-7.6137 -7.6137 -7.5491 -7.5491 -7.4596 -7.4596 -0.1621 -0.1621
2.6488 2.6488 2.9514 2.9514 3.0958 3.0958 3.5516 3.5516
3.5684 3.5684 5.6466 5.6466
k = 0.0000-1.0000 0.0000 ( 2100 PWs) bands (ev):
-15.2030 -15.2030 -15.0992 -15.0992 -10.1342 -10.1342 -10.0594 -10.0594
-7.5768 -7.5768 -7.5316 -7.5316 -7.4495 -7.4495 -0.6533 -0.6533
2.0782 2.0782 2.2219 2.2219 4.1176 4.1176 4.1218 4.1218
4.1769 4.1769 5.5616 5.5616
highest occupied level (ev): 5.6466
! total energy = -208.45832590 Ry
Harris-Foulkes estimate = -208.45832590 Ry
estimated scf accuracy < 9.7E-10 Ry
convergence has been achieved in 8 iterations
Using ACE for calculation of exact exchange
EXX grid: 16865 G-vectors FFT dimensions: ( 36, 36, 36)
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 25.3 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.72E-10, avg # of iterations = 6.3
total cpu time spent up to now is 28.1 secs
total energy = -207.89485146 Ry
Harris-Foulkes estimate = -207.89652626 Ry
estimated scf accuracy < 0.00213975 Ry
iteration # 2 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.64E-06, avg # of iterations = 2.0
total cpu time spent up to now is 29.9 secs
total energy = -207.89536914 Ry
Harris-Foulkes estimate = -207.89578578 Ry
estimated scf accuracy < 0.00065518 Ry
iteration # 3 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.34E-06, avg # of iterations = 2.0
total cpu time spent up to now is 31.3 secs
total energy = -207.89555016 Ry
Harris-Foulkes estimate = -207.89556712 Ry
estimated scf accuracy < 0.00003279 Ry
iteration # 4 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.17E-07, avg # of iterations = 2.0
total cpu time spent up to now is 32.6 secs
total energy = -207.89555697 Ry
Harris-Foulkes estimate = -207.89555699 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 5 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.35E-09, avg # of iterations = 2.0
total cpu time spent up to now is 33.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev):
-19.4963 -19.4963 -18.9574 -18.9574 -11.4519 -11.4519 -11.4519 -11.4519
-8.9213 -8.9213 -8.8456 -8.8456 -8.8456 -8.8456 -0.3905 -0.3905
0.9893 0.9893 0.9893 0.9893 1.0375 1.0375 1.4087 1.4087
1.5400 1.5400 1.5400 1.5400
k = 0.5000-0.5000 0.5000 ( 2120 PWs) bands (ev):
-19.0992 -19.0992 -18.9858 -18.9858 -11.4943 -11.4943 -11.4090 -11.4090
-8.9236 -8.9236 -8.8487 -8.8487 -8.7548 -8.7548 -1.9774 -1.9774
0.5357 0.5357 0.8148 0.8148 0.9408 0.9408 1.4811 1.4811
1.5451 1.5451 3.8518 3.8518
k = 0.0000-1.0000 0.0000 ( 2100 PWs) bands (ev):
-19.0791 -19.0791 -19.0085 -19.0085 -11.4635 -11.4635 -11.4079 -11.4079
-8.8738 -8.8738 -8.8382 -8.8382 -8.7509 -8.7509 -2.6377 -2.6377
-0.0221 -0.0221 0.0740 0.0740 1.8273 1.8273 2.1170 2.1170
2.2370 2.2370 3.6396 3.6396
highest occupied level (ev): 3.8518
! total energy = -207.89555701 Ry
Harris-Foulkes estimate = -207.89555701 Ry
estimated scf accuracy < 7.4E-09 Ry
convergence has been achieved in 5 iterations
Using ACE for calculation of exact exchange
total energy = -207.89593650 Ry
Harris-Foulkes estimate = -207.89593650 Ry
est. exchange err (dexx) = 0.00037948 Ry
- averaged Fock potential = 14.02462208 Ry
+ Fock energy (ACE) = -7.01523932 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 44.3 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.35E-09, avg # of iterations = 4.3
total cpu time spent up to now is 46.4 secs
total energy = -207.89596977 Ry
Harris-Foulkes estimate = -207.89599710 Ry
estimated scf accuracy < 0.00003454 Ry
iteration # 2 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.23E-07, avg # of iterations = 2.0
total cpu time spent up to now is 48.0 secs
total energy = -207.89597957 Ry
Harris-Foulkes estimate = -207.89598986 Ry
estimated scf accuracy < 0.00001772 Ry
iteration # 3 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.33E-08, avg # of iterations = 2.0
total cpu time spent up to now is 49.3 secs
total energy = -207.89598374 Ry
Harris-Foulkes estimate = -207.89598379 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 4 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.48E-10, avg # of iterations = 2.0
total cpu time spent up to now is 50.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev):
-19.4877 -19.4877 -18.9483 -18.9483 -11.4643 -11.4643 -11.4643 -11.4643
-8.9328 -8.9328 -8.8577 -8.8577 -8.8577 -8.8577 -0.4002 -0.4002
1.0023 1.0023 1.0023 1.0023 1.0483 1.0483 1.4180 1.4180
1.5509 1.5509 1.5509 1.5509
k = 0.5000-0.5000 0.5000 ( 2120 PWs) bands (ev):
-19.0843 -19.0843 -18.9744 -18.9744 -11.5066 -11.5066 -11.4210 -11.4210
-8.9354 -8.9354 -8.8602 -8.8602 -8.7663 -8.7663 -1.9814 -1.9814
0.5449 0.5449 0.8309 0.8309 0.9577 0.9577 1.4980 1.4980
1.5614 1.5614 3.8509 3.8509
k = 0.0000-1.0000 0.0000 ( 2100 PWs) bands (ev):
-19.0719 -19.0719 -18.9997 -18.9997 -11.4760 -11.4760 -11.4202 -11.4202
-8.8856 -8.8856 -8.8502 -8.8502 -8.7626 -8.7626 -2.6395 -2.6395
-0.0072 -0.0072 0.0901 0.0901 1.8297 1.8297 2.1307 2.1307
2.2502 2.2502 3.6366 3.6366
highest occupied level (ev): 3.8509
! total energy = -207.89598377 Ry
Harris-Foulkes estimate = -207.89598377 Ry
estimated scf accuracy < 4.0E-09 Ry
convergence has been achieved in 4 iterations
Using ACE for calculation of exact exchange
total energy = -207.89599179 Ry
Harris-Foulkes estimate = -207.89599179 Ry
est. exchange err (dexx) = 0.00000802 Ry
- averaged Fock potential = 14.03182002 Ry
+ Fock energy (ACE) = -7.01658873 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 61.1 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.48E-10, avg # of iterations = 4.0
total cpu time spent up to now is 62.5 secs
total energy = -207.89599309 Ry
Harris-Foulkes estimate = -207.89599394 Ry
estimated scf accuracy < 0.00000108 Ry
iteration # 2 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.87E-09, avg # of iterations = 2.7
total cpu time spent up to now is 63.5 secs
total energy = -207.89599342 Ry
Harris-Foulkes estimate = -207.89599378 Ry
estimated scf accuracy < 0.00000065 Ry
iteration # 3 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.32E-09, avg # of iterations = 2.0
total cpu time spent up to now is 64.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev):
-19.4847 -19.4847 -18.9452 -18.9452 -11.4660 -11.4660 -11.4660 -11.4660
-8.9345 -8.9345 -8.8595 -8.8595 -8.8595 -8.8595 -0.4010 -0.4010
1.0052 1.0052 1.0052 1.0052 1.0501 1.0501 1.4200 1.4200
1.5538 1.5538 1.5538 1.5538
k = 0.5000-0.5000 0.5000 ( 2120 PWs) bands (ev):
-19.0802 -19.0802 -18.9710 -18.9710 -11.5084 -11.5084 -11.4225 -11.4225
-8.9372 -8.9372 -8.8619 -8.8619 -8.7679 -8.7679 -1.9819 -1.9819
0.5460 0.5460 0.8346 0.8346 0.9618 0.9618 1.5021 1.5021
1.5650 1.5650 3.8503 3.8503
k = 0.0000-1.0000 0.0000 ( 2100 PWs) bands (ev):
-19.0693 -19.0693 -18.9969 -18.9969 -11.4778 -11.4778 -11.4218 -11.4218
-8.8873 -8.8873 -8.8519 -8.8519 -8.7642 -8.7642 -2.6392 -2.6392
-0.0044 -0.0044 0.0933 0.0933 1.8303 1.8303 2.1337 2.1337
2.2527 2.2527 3.6368 3.6368
highest occupied level (ev): 3.8503
! total energy = -207.89599356 Ry
Harris-Foulkes estimate = -207.89599356 Ry
estimated scf accuracy < 2.6E-09 Ry
convergence has been achieved in 3 iterations
Using ACE for calculation of exact exchange
total energy = -207.89599404 Ry
Harris-Foulkes estimate = -207.89599404 Ry
est. exchange err (dexx) = 0.00000048 Ry
- averaged Fock potential = 14.03348156 Ry
+ Fock energy (ACE) = -7.01689332 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 74.5 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.32E-09, avg # of iterations = 2.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.50E-10, avg # of iterations = 1.3
total cpu time spent up to now is 76.6 secs
total energy = -207.89599417 Ry
Harris-Foulkes estimate = -207.89599420 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 2 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.57E-10, avg # of iterations = 2.7
total cpu time spent up to now is 78.4 secs
total energy = -207.89599418 Ry
Harris-Foulkes estimate = -207.89599420 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 3 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.34E-11, avg # of iterations = 2.0
total cpu time spent up to now is 79.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev):
-19.4836 -19.4836 -18.9442 -18.9442 -11.4662 -11.4662 -11.4662 -11.4662
-8.9348 -8.9348 -8.8598 -8.8598 -8.8598 -8.8598 -0.4010 -0.4010
1.0061 1.0061 1.0061 1.0061 1.0506 1.0506 1.4206 1.4206
1.5548 1.5548 1.5548 1.5548
k = 0.5000-0.5000 0.5000 ( 2120 PWs) bands (ev):
-19.0790 -19.0790 -18.9699 -18.9699 -11.5086 -11.5086 -11.4227 -11.4227
-8.9375 -8.9375 -8.8621 -8.8621 -8.7681 -8.7681 -1.9819 -1.9819
0.5462 0.5462 0.8358 0.8358 0.9630 0.9630 1.5034 1.5034
1.5662 1.5662 3.8500 3.8500
k = 0.0000-1.0000 0.0000 ( 2100 PWs) bands (ev):
-19.0684 -19.0684 -18.9959 -18.9959 -11.4780 -11.4780 -11.4220 -11.4220
-8.8875 -8.8875 -8.8521 -8.8521 -8.7644 -8.7644 -2.6389 -2.6389
-0.0037 -0.0037 0.0942 0.0942 1.8308 1.8308 2.1347 2.1347
2.2534 2.2534 3.6371 3.6371
highest occupied level (ev): 3.8500
! total energy = -207.89599419 Ry
Harris-Foulkes estimate = -207.89599419 Ry
estimated scf accuracy < 1.3E-10 Ry
convergence has been achieved in 3 iterations
Using ACE for calculation of exact exchange
total energy = -207.89599424 Ry
Harris-Foulkes estimate = -207.89599424 Ry
est. exchange err (dexx) = 0.00000005 Ry
- averaged Fock potential = 14.03384784 Ry
+ Fock energy (ACE) = -7.01695458 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 91.2 secs
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.34E-11, avg # of iterations = 2.7
total cpu time spent up to now is 92.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev):
-19.4836 -19.4836 -18.9442 -18.9442 -11.4661 -11.4661 -11.4661 -11.4661
-8.9347 -8.9347 -8.8598 -8.8598 -8.8598 -8.8598 -0.4010 -0.4010
1.0062 1.0062 1.0062 1.0062 1.0504 1.0504 1.4205 1.4205
1.5548 1.5548 1.5548 1.5548
k = 0.5000-0.5000 0.5000 ( 2120 PWs) bands (ev):
-19.0789 -19.0789 -18.9699 -18.9699 -11.5086 -11.5086 -11.4226 -11.4226
-8.9375 -8.9375 -8.8621 -8.8621 -8.7681 -8.7681 -1.9820 -1.9820
0.5459 0.5459 0.8359 0.8359 0.9632 0.9632 1.5035 1.5035
1.5663 1.5663 3.8497 3.8497
k = 0.0000-1.0000 0.0000 ( 2100 PWs) bands (ev):
-19.0684 -19.0684 -18.9959 -18.9959 -11.4779 -11.4779 -11.4219 -11.4219
-8.8875 -8.8875 -8.8521 -8.8521 -8.7644 -8.7644 -2.6389 -2.6389
-0.0037 -0.0037 0.0943 0.0943 1.8307 1.8307 2.1347 2.1347
2.2534 2.2534 3.6371 3.6371
highest occupied level (ev): 3.8497
! total energy = -207.89599425 Ry
Harris-Foulkes estimate = -207.89599426 Ry
estimated scf accuracy < 2.7E-09 Ry
convergence has been achieved in 1 iterations
Using ACE for calculation of exact exchange
!! total energy = -207.89599426 Ry
Harris-Foulkes estimate = -207.89599426 Ry
est. exchange err (dexx) = 7.1E-09 Ry
- averaged Fock potential = 14.03393986 Ry
+ Fock energy (ACE) = -7.01698529 Ry
EXX self-consistency reached
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = -0.00000000 -0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 -0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
Message from routine stres:
noncollinear stress + GGA not implemented
Writing output data file PbF2.save/
init_run : 0.60s CPU 0.62s WALL ( 1 calls)
electrons : 36.17s CPU 36.98s WALL ( 6 calls)
forces : 0.38s CPU 0.39s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.33s CPU 0.34s WALL ( 1 calls)
potinit : 0.07s CPU 0.07s WALL ( 1 calls)
hinit0 : 0.16s CPU 0.17s WALL ( 1 calls)
Called by electrons:
c_bands : 30.94s CPU 31.47s WALL ( 25 calls)
sum_band : 4.15s CPU 4.21s WALL ( 25 calls)
v_of_rho : 0.75s CPU 0.77s WALL ( 26 calls)
mix_rho : 0.28s CPU 0.32s WALL ( 25 calls)
Called by c_bands:
init_us_2 : 0.21s CPU 0.24s WALL ( 156 calls)
cegterg : 29.00s CPU 29.46s WALL ( 75 calls)
Called by sum_band:
Called by *egterg:
h_psi : 24.81s CPU 25.20s WALL ( 287 calls)
g_psi : 0.05s CPU 0.05s WALL ( 209 calls)
cdiaghg : 1.39s CPU 1.35s WALL ( 266 calls)
Called by h_psi:
h_psi:pot : 24.05s CPU 24.41s WALL ( 287 calls)
h_psi:calbec : 1.24s CPU 1.21s WALL ( 287 calls)
vloc_psi : 21.76s CPU 22.10s WALL ( 287 calls)
add_vuspsi : 1.05s CPU 1.09s WALL ( 287 calls)
General routines
calbec : 2.17s CPU 2.15s WALL ( 567 calls)
fft : 0.44s CPU 0.46s WALL ( 316 calls)
ffts : 0.14s CPU 0.14s WALL ( 100 calls)
fftw : 23.93s CPU 24.23s WALL ( 29552 calls)
fftc : 46.99s CPU 48.08s WALL ( 28224 calls)
fftcw : 2.88s CPU 2.92s WALL ( 3024 calls)
Parallel routines
fft_scatt_xy : 3.48s CPU 4.19s WALL ( 61216 calls)
fft_scatt_yz : 41.97s CPU 35.67s WALL ( 61216 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 5.20s CPU 5.28s WALL ( 6 calls)
vexx : 57.31s CPU 59.16s WALL ( 18 calls)
matcalc : 0.70s CPU 0.71s WALL ( 268 calls)
aceupdate : 0.02s CPU 0.02s WALL ( 18 calls)
vexxace : 0.95s CPU 0.97s WALL ( 217 calls)
aceinit : 57.40s CPU 59.26s WALL ( 18 calls)
PWSCF : 1m40.62s CPU 1m43.70s WALL
This run was terminated on: 21:18: 6 11Aug2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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