[Pw_forum] Bug report (QE 6.1): Hybrid functional + Gamma-trick
Hosung Seo
hseo at uchicago.edu
Wed Mar 22 13:06:15 CET 2017
Dear QE developers,
It seems like there is a bug in quantum espresso 6.1 for the following combination: (1) hybrid functional + (2) gamma-trick + (3) spin polarization + (4) npool of 2.
With this combination, the calculation crashes right after the first PBE calculation. I haven’t tested the (3) and (4) parts thoroughly, but the problem goes away if I turn off the gamma-trick.
The calculations have been done using a local linux cluster at the University of Chicago compiled with mkl and intelmpi.
The following is two examples to reproduce the error.
1. SrTiO3: 5-atom cubic unit cell.
&CONTROL
calculation = 'scf'
restart_mode = 'from_scratch'
prefix = 'SrTiO3'
pseudo_dir = '/home/hseo/Quantum_Espresso/Pseudo/ONCV/UPF/'
outdir = './out/'
wf_collect = .true.
tprnfor = .true.
verbosity = 'high'
/
&SYSTEM
ibrav = 0, celldm(1) = 1.889726164
nat = 5
ntyp = 3
ecutwfc = 80
nosym = .FALSE.
occupations = ‘from_input'
nspin = 2
nbnd = 24
input_dft = 'pbe0', nqx1 = 1, nqx2 = 1, nqx3 = 1,
exx_fraction = 0.25
exxdiv_treatment = 'gygi-baldereschi'
ecutfock = 160
/
&ELECTRONS
electron_maxstep = 400
conv_thr = 1.0d-6
mixing_mode = 'plain'
mixing_beta = 0.7
diagonalization = 'david'
startingpot = 'atomic'
startingwfc = 'atomic+random'
/
ATOMIC_SPECIES
Sr 87.6200 Sr_ONCV_PBE-1.0.upf
Ti 47.8670 Ti_ONCV_PBE-1.0.upf
O 13.6181 O_ONCV_PBE-1.0.upf
CELL_PARAMETERS alat
3.9 0.000000000 0.000000000
0.0000000000 3.9 0.000000000
0.0000000000 0.000000000 3.9
K_POINTS gamma
OCCUPATIONS
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
ATOMIC_POSITIONS (crystal)
Sr 0.000000 0.000000 0.000000
Ti 0.500000 0.500000 0.500000
O 0.500000 0.000000 0.500000
O 0.500000 0.500000 0.000000
O 0.000000 0.500000 0.500000
2. Divacancy defects in 4H-SiC
&CONTROL
calculation = 'scf'
restart_mode = 'from_scratch'
prefix = 'SiC'
pseudo_dir = '/home/hseo/Quantum_Espresso/Pseudo/ONCV/UPF/'
outdir = './out/'
wf_collect = .TRUE.
tprnfor = .TRUE.
verbosity = 'high'
/
&SYSTEM
ibrav = 0, celldm(1) = 1.889726164
nat = 94
ntyp = 4
ecutwfc = 75
!nosym = .FALSE.
input_dft = 'pbe0', nqx1 = 1, nqx2 = 1, nqx3 = 1,
exx_fraction = 0.1522
exxdiv_treatment = 'gygi-baldereschi'
ecutfock = 150
occupations = 'fixed'
tot_charge = 0
nspin = 2
tot_magnetization = 2.0
nbnd = 220
/
&ELECTRONS
electron_maxstep = 600
conv_thr = 1.0d-6
mixing_mode = 'plain'
mixing_beta = 0.7
diagonalization = 'david'
/
ATOMIC_SPECIES
SI 28.0855 Si_ONCV_PBE-1.1.upf
C 12.0107 C_ONCV_PBE-1.0.upf
Si 28.0855 Si_ONCV_PBE-1.1.upf
c 12.0107 C_ONCV_PBE-1.0.upf
CELL_PARAMETERS alat
9.262424249 0.000000000 0.000000000
0.000000000 10.69532627 0.000000000
0.000000000 0.000000000 10.08881286
K_POINTS gamma
ATOMIC_POSITIONS (crystal)
SI 0.000000000 0.000124178 0.000702724
SI 0.000000000 0.500102753 0.001133587
SI 0.333611965 -0.000436038 0.000922934
SI 0.334638309 0.500691089 0.001884120
SI 0.666388035 -0.000436038 0.000922934
SI 0.665361691 0.500691089 0.001884120
SI 0.166877869 0.250525229 0.000882846
SI 0.166831391 0.749906358 0.000846064
SI 0.500000000 0.250003549 0.000766964
SI 0.500000000 0.748696359 0.002126364
SI 0.833122131 0.250525229 0.000882846
SI 0.833168609 0.749906358 0.000846064
SI 0.000000000 0.000682516 0.500619609
SI 0.000000000 0.499361842 0.500435742
SI 0.334148901 -0.000724078 0.500484174
SI 0.665851099 -0.000724078 0.500484174
SI 0.167060791 0.250634939 0.500429611
SI 0.166103683 0.750398290 0.501116999
SI 0.500000000 0.249350728 0.501031085
SI 0.832939209 0.250634939 0.500429611
SI 0.833896317 0.750398290 0.501116999
SI 0.166647701 0.083351574 0.249862110
SI 0.169464599 0.583962130 0.249191958
SI 0.500000000 0.082576453 0.249707308
SI 0.833352299 0.083351574 0.249862110
SI 0.830535401 0.583962130 0.249191958
SI 0.000000000 0.334153622 0.249534433
SI 0.000000000 0.833233188 0.249917616
SI 0.335248397 0.335027706 0.249268766
SI 0.334435435 0.830837286 0.249233808
SI 0.664751603 0.335027706 0.249268766
SI 0.665564565 0.830837286 0.249233808
SI 0.000000000 0.166885638 0.750867675
SI 0.000000000 0.666873687 0.751221960
SI 0.333328800 0.166403846 0.751005507
SI 0.332665484 0.667080221 0.752275798
SI 0.666671200 0.166403846 0.751005507
SI 0.667334516 0.667080221 0.752275798
SI 0.165978706 0.416410857 0.750772538
SI 0.166520786 0.916793892 0.751050285
SI 0.500000000 0.415917582 0.752161749
SI 0.500000000 0.917230378 0.750826163
SI 0.834021294 0.416410857 0.750772538
SI 0.833479214 0.916793892 0.751050285
C 0.000000000 -0.000155093 0.188251811
C 0.000000000 0.501216912 0.189060636
C 0.332582885 -0.000098279 0.188612254
C 0.667417115 -0.000098279 0.188612254
C 0.166668064 0.249739014 0.188648821
C 0.166227868 0.750384658 0.188084126
C 0.500000000 0.249073268 0.188092335
C 0.833331936 0.249739014 0.188648821
C 0.833772132 0.750384658 0.188084126
C 0.000000000 0.000275527 0.688052668
C 0.000000000 0.500368856 0.687242995
C 0.333286706 -0.000363926 0.687609443
C 0.334307348 0.500558466 0.688686137
C 0.666713294 -0.000363926 0.687609443
C 0.665692652 0.500558466 0.688686137
C 0.166987596 0.250149842 0.687564852
C 0.166569664 0.750096541 0.688182223
C 0.500000000 0.249774654 0.688119566
C 0.500000000 0.748911361 0.688711039
C 0.833012404 0.250149842 0.687564852
C 0.833430336 0.750096541 0.688182223
C 0.167629661 0.083321649 0.438454910
C 0.169028602 0.584426225 0.438343182
C 0.500000000 0.082847247 0.438479533
C 0.832370339 0.083321649 0.438454910
C 0.830971398 0.584426225 0.438343182
C 0.000000000 0.333397452 0.438396905
C 0.000000000 0.833754984 0.438664541
C 0.336108895 0.335449207 0.438353191
C 0.334067257 0.830045778 0.438368398
C 0.663891105 0.335449207 0.438353191
C 0.665932743 0.830045778 0.438368398
C 0.000000000 0.166902705 0.938821409
C 0.000000000 0.666759892 0.938775792
C 0.333240690 0.166485812 0.938795233
C 0.333207067 0.666758010 0.938536466
C 0.666759310 0.166485812 0.938795233
C 0.666792933 0.666758010 0.938536466
C 0.166586305 0.416875812 0.937647274
C 0.166623421 0.916688530 0.938766695
C 0.500000000 0.416459195 0.938501910
C 0.500000000 0.916605037 0.937603231
C 0.833413695 0.416875812 0.937647274
C 0.833376579 0.916688530 0.938766695
Si 0.332148161 0.499695149 0.503809749
Si 0.500000000 0.750255231 0.503715732
Si 0.667851839 0.499695149 0.503809749
c 0.322480428 0.494428143 0.183482375
c 0.677519572 0.494428143 0.183482375
c 0.500000000 0.760692435 0.183511224
Thank you
Best,
Hosung Seo
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170322/ea06b9ec/attachment.html>
More information about the users
mailing list