[Pw_forum] Bug report (QE 6.1): Hybrid functional + Gamma-trick
Paolo Giannozzi
p.giannozzi at gmail.com
Wed Mar 29 16:59:04 CEST 2017
Maybe it is as simple as applying the following patch
Paolo
Index: PW/src/exx.f90
===================================================================
--- PW/src/exx.f90 (revision 13447)
+++ PW/src/exx.f90 (working copy)
@@ -872,7 +872,7 @@
!assign buffer
!$omp parallel do collapse(3) default(shared)
firstprivate(npol,nrxxs,nkqs,ibnd_buff_start,ibnd_buff_end)
private(ir,ibnd,ikq,ipol)
- DO ikq=1,nkqs
+ DO ikq=1,SIZE(exxbuff,3)
DO ibnd=ibnd_buff_start,ibnd_buff_end
DO ir=1,nrxxs*npol
exxbuff(ir,ibnd,ikq)=(0.0_DP,0.0_DP)
On Wed, Mar 22, 2017 at 1:45 PM, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
> I am 100% sure that this bug was fixed in rev.13158, Nov.17 (see
> attached patch). Maybe it was re-introduced with subsequent changes.
>
> Paolo
>
> On Wed, Mar 22, 2017 at 1:06 PM, Hosung Seo <hseo at uchicago.edu> wrote:
>> 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
>>
>>
>>
>>
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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