Please specify the QE version you are using Paolo
On Thu, Oct 7, 2021 at 11:27 AM E. Lora <[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 (www.max-centre.eu) > users mailing list [email protected] > 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
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