[QE-users] GIPAW crashes with nspin=2
Paolo Giannozzi
p.giannozzi at gmail.com
Fri Oct 8 07:10:27 CEST 2021
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
>
>
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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
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