[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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