[QE-users] GIPAW crashes with nspin=2
estelina.silva at fc.up.pt
estelina.silva at fc.up.pt
Fri Oct 8 07:38:20 CEST 2021
It is v6.8
Regards
Estelina
--
Enviado da aplicação Outlook Email App para Android sexta-feira, 08 outubro 2021, 06:11da manhã +01:00 de Paolo Giannozzi p.giannozzi at gmail.com :
>Please specify the QE version you are using
>
>Paolo
>On Thu, Oct 7, 2021 at 11:27 AM E. Lora < estelina.silva at fc.up.pt> wrote:
>>Dear QE developers
>>
>>By computing a spin polarized system, with the following scf input:
>>
>>&CONTROL
>> calculation='scf' ,
>> verbosity='high' ,
>> etot_conv_thr=1.0D-5 ,
>> forc_conv_thr=1.0D-3 ,
>> pseudo_dir = './',
>> outdir='./tmp'
>> prefix='CaMnGe2O6U4_paw_spin' ,
>>/
>>&SYSTEM
>> a = 10.444750
>> b = 9.312284
>> c = 5.548569
>> cosac = -0.2437201
>> ibrav = -12
>> nat = 40
>> ntyp = 5
>> starting_magnetization(1) = 1.d-6 ,
>> starting_magnetization(2)= 0.5 ,
>> starting_magnetization(3)= -0.5 ,
>> starting_magnetization(4) = 1.d-6 ,
>> starting_magnetization(5) = 1.d-6 ,
>> ecutwfc = 70 ,
>> ecutrho = 540.0 ,
>> occupations='smearing' , smearing='mv' , degauss=1d-4 ,
>> nspin=2 ,
>>! lda_plus_u=.true. , Hubbard_U(2)=4 , Hubbard_U(3)=4 ,
>> ! nosym=.true.
>>/
>>&ELECTRONS
>> electron_maxstep=1000000,
>> conv_thr=1.D-8 ,
>> mixing_beta = 0.3 ,
>>/
>>
>>ATOMIC_SPECIES
>> Ca 40.07800 Ca.pbe-spn-kjpaw_psl.1.0.0.UPF
>> Mn1 54.93800 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF
>> Mn2 54.93800 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF
>> Ge 72.63000 Ge.pbe-dn-kjpaw_psl.0.2.2.UPF
>> O 15.99900 O.pbe-n-kjpaw_psl.1.0.0.UPF
>>ATOMIC_POSITIONS {crystal}
>>Ca 0.0000000000 0.3045100000 0.2500000000
>>Ca 0.0000000000 0.6954900000 0.7500000000
>>Ca 0.5000000000 0.8045100000 0.2500000000
>>Ca 0.5000000000 0.1954900000 0.7500000000
>>Mn1 0.0000000000 0.9065930000 0.2500000000
>>Mn2 0.0000000000 0.0934070000 0.7500000000
>>Mn1 0.5000000000 0.4065930000 0.2500000000
>>Mn2 0.5000000000 0.5934070000 0.7500000000
>>Ge 0.2863390000 0.0970150000 0.2323850000
>>Ge 0.7136610000 0.9029850000 0.7676150000
>>Ge 0.7136610000 0.0970150000 0.2676150000
>>Ge 0.2863390000 0.9029850000 0.7323850000
>>Ge 0.7863380000 0.5970160000 0.2323840000
>>Ge 0.2136620000 0.4029840000 0.7676160000
>>Ge 0.2136620000 0.5970160000 0.2676160000
>>Ge 0.7863380000 0.4029840000 0.7323840000
>>O 0.1131650000 0.0970310000 0.1439770000
>>O 0.8868350000 0.9029690000 0.8560230000
>>O 0.8868350000 0.0970310000 0.3560230000
>>O 0.1131650000 0.9029690000 0.6439770000
>>O 0.6131640000 0.5970310000 0.1439770000
>>O 0.3868360000 0.4029690000 0.8560230000
>>O 0.3868360000 0.5970310000 0.3560230000
>>O 0.6131640000 0.4029690000 0.6439770000
>>O 0.3681360000 0.2528710000 0.3564940000
>>O 0.6318640000 0.7471290000 0.6435060000
>>O 0.6318640000 0.2528710000 0.1435060000
>>O 0.3681360000 0.7471290000 0.8564940000
>>O 0.8681360000 0.7528710000 0.3564940000
>>O 0.1318640000 0.2471290000 0.6435060000
>>O 0.1318640000 0.7528710000 0.1435060000
>>O 0.8681360000 0.2471290000 0.8564940000
>>O 0.3562090000 0.0352240000 0.9781070000
>>O 0.6437910000 0.9647760000 0.0218930000
>>O 0.6437910000 0.0352240000 0.5218930000
>>O 0.3562090000 0.9647760000 0.4781070000
>>O 0.8562080000 0.5352240000 0.9781060000
>>O 0.1437920000 0.4647760000 0.0218940000
>>O 0.1437920000 0.5352240000 0.5218940000
>>O 0.8562080000 0.4647760000 0.4781060000
>>K_POINTS {automatic}
>>4 4 8 0 0 0
>>
>>we intend to obtain the electric field gradient:
>>
>>&inputgipaw
>>job='efg'
>>prefix='CaMnGe2O6U4_paw_spin'
>>tmp_dir='./tmp/'
>>verbosity='high'
>>spline_ps= .true.
>>Q_efg(1) = -6.65 !43Ca
>>Q_efg(2) = 33.0 !55Mn
>>Q_efg(3) = 33.0 !55Mn
>>Q_efg(4) = -19.6 !73Ge
>>Q_efg(5) = -2.56 !17O
>>q_gipaw = 0.01
>>/
>>
>>However, when running gipaw.x for this system we obtain an error message
>>related to segmentation fault problems. By increasing RAM, nodes or even
>>decreasing the K-point mesh, the problem persists. By performing the
>>gipaw calculation on another system, which is spin-unpolarized the
>>calculation runs smoothly without any problem. We think it might be
>>related to the calculation being spin polarized, since after the
>>'q-space interpolation' the calculation crashes, after outputting the line:
>>
>>(RHO,ZETA) => (RHO_UP,RHO_DOWN)
>>
>> select_spin: s_maj=1 s_min=2 rho_diff= 0.000000
>>
>>Can you please advise on what the problem might be related to and if
>>there is a workaround this issue? We have also tried removing the LDAU
>>calculation, to check if the problem could be related to the inclusion
>>of the Hubbard paramters, but unfortunately with no luck.
>>
>>Regards
>>
>>Estelina Silva
>>
>>
>>_______________________________________________
>>Quantum ESPRESSO is supported by MaX ( www.max-centre.eu )
>>users mailing list users at lists.quantum-espresso.org
>>https://lists.quantum-espresso.org/mailman/listinfo/users
>
>--
>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
>Phone +39-0432-558216 , fax +39-0432-558222
>
>_______________________________________________
>Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>users mailing list users at lists.quantum-espresso.org
>https://lists.quantum-espresso.org/mailman/listinfo/users
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