[QE-users] GIPAW crashes with nspin=2
Iurii TIMROV
iurii.timrov at epfl.ch
Tue Oct 12 14:11:33 CEST 2021
Dear Davide, All,
> I recommend to use always the newer pseudos from PSLibrary.
Not always the newer pseudos of the PSlibrary are better than the older. Extensive testing done in the SSSP library proves that: https://www.materialscloud.org/discover/sssp/table/efficiency
Best,
Iurii
--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Davide Ceresoli <davide.ceresoli at cnr.it>
Sent: Tuesday, October 12, 2021 2:06:12 PM
To: users at lists.quantum-espresso.org
Subject: Re: [QE-users] GIPAW crashes with nspin=2
I found that the problem is Ge.pbe-dn-kjpaw_psl.0.2.2.UPF. The '0.2.2' pseudos
have a slightly different file formats that causes memory corruption and GIPAW
crash. It's not a out-of-memeory issue.
If you use Ge.pbe-dn-kjpaw_psl.1.0.0.UPF, the calculation works perfectly.
I recommend to use always the newer pseudos from PSLibrary.
Best wishes.
Davide
On 10/8/21 7:38 AM, estelina.silva at fc.up.pt wrote:
> 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 <mailto: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
> <mailto: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
>
>
> _______________________________________________
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>
> --
> 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<http://www.max-centre.eu>)
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--
+--------------------------------------------------------------+
Davide Ceresoli
CNR - Istituto di Scienze e Tecnologie Chimiche (SCITEC)
c/o University of Milan, via Golgi 19, 20133 Milan, Italy
Email: davide.ceresoli at cnr.it
Phone: +39-02-50314276, +39-347-1001570 (mobile)
Skype: dceresoli
Website: http://sites.google.com/site/dceresoli/
+--------------------------------------------------------------+
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