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 <[email protected]> on behalf of Davide Ceresoli <[email protected]> Sent: Tuesday, October 12, 2021 2:06:12 PM To: [email protected] 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, [email protected] 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 > [email protected] <mailto:[email protected]>: > > Please specify the QE version you are using > > Paolo > > On Thu, Oct 7, 2021 at 11:27 AM E. Lora <[email protected] > <mailto:[email protected]>> 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 (<http://>www.max-centre.eu > <http://www.max-centre.eu>) > users mailing list [email protected] > <mailto:[email protected]> > https://lists.quantum-espresso.org/mailman/listinfo/users > <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<http://www.max-centre.eu>) > users mailing list [email protected] > <mailto:[email protected]> > https://lists.quantum-espresso.org/mailman/listinfo/users > <https://lists.quantum-espresso.org/mailman/listinfo/users> > -- +--------------------------------------------------------------+ Davide Ceresoli CNR - Istituto di Scienze e Tecnologie Chimiche (SCITEC) c/o University of Milan, via Golgi 19, 20133 Milan, Italy Email: [email protected] Phone: +39-02-50314276, +39-347-1001570 (mobile) Skype: dceresoli Website: http://sites.google.com/site/dceresoli/ +--------------------------------------------------------------+ _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
