<div dir="ltr">Please specify the QE version you are using<div><br></div><div>Paolo</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Oct 7, 2021 at 11:27 AM E. Lora <<a href="mailto:estelina.silva@fc.up.pt">estelina.silva@fc.up.pt</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear QE developers<br>
<br>
By computing a spin polarized system, with the following scf input:<br>
<br>
&CONTROL<br>
calculation='scf' ,<br>
verbosity='high' ,<br>
etot_conv_thr=1.0D-5 ,<br>
forc_conv_thr=1.0D-3 ,<br>
pseudo_dir = './',<br>
outdir='./tmp'<br>
prefix='CaMnGe2O6U4_paw_spin' ,<br>
/<br>
&SYSTEM<br>
a = 10.444750<br>
b = 9.312284<br>
c = 5.548569<br>
cosac = -0.2437201<br>
ibrav = -12<br>
nat = 40<br>
ntyp = 5<br>
starting_magnetization(1) = 1.d-6 ,<br>
starting_magnetization(2)= 0.5 ,<br>
starting_magnetization(3)= -0.5 ,<br>
starting_magnetization(4) = 1.d-6 ,<br>
starting_magnetization(5) = 1.d-6 ,<br>
ecutwfc = 70 ,<br>
ecutrho = 540.0 ,<br>
occupations='smearing' , smearing='mv' , degauss=1d-4 ,<br>
nspin=2 ,<br>
! lda_plus_u=.true. , Hubbard_U(2)=4 , Hubbard_U(3)=4 ,<br>
! nosym=.true.<br>
/<br>
&ELECTRONS<br>
electron_maxstep=1000000,<br>
conv_thr=1.D-8 ,<br>
mixing_beta = 0.3 ,<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Ca 40.07800 Ca.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
Mn1 54.93800 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF<br>
Mn2 54.93800 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF<br>
Ge 72.63000 Ge.pbe-dn-kjpaw_psl.0.2.2.UPF<br>
O 15.99900 O.pbe-n-kjpaw_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS {crystal}<br>
Ca 0.0000000000 0.3045100000 0.2500000000<br>
Ca 0.0000000000 0.6954900000 0.7500000000<br>
Ca 0.5000000000 0.8045100000 0.2500000000<br>
Ca 0.5000000000 0.1954900000 0.7500000000<br>
Mn1 0.0000000000 0.9065930000 0.2500000000<br>
Mn2 0.0000000000 0.0934070000 0.7500000000<br>
Mn1 0.5000000000 0.4065930000 0.2500000000<br>
Mn2 0.5000000000 0.5934070000 0.7500000000<br>
Ge 0.2863390000 0.0970150000 0.2323850000<br>
Ge 0.7136610000 0.9029850000 0.7676150000<br>
Ge 0.7136610000 0.0970150000 0.2676150000<br>
Ge 0.2863390000 0.9029850000 0.7323850000<br>
Ge 0.7863380000 0.5970160000 0.2323840000<br>
Ge 0.2136620000 0.4029840000 0.7676160000<br>
Ge 0.2136620000 0.5970160000 0.2676160000<br>
Ge 0.7863380000 0.4029840000 0.7323840000<br>
O 0.1131650000 0.0970310000 0.1439770000<br>
O 0.8868350000 0.9029690000 0.8560230000<br>
O 0.8868350000 0.0970310000 0.3560230000<br>
O 0.1131650000 0.9029690000 0.6439770000<br>
O 0.6131640000 0.5970310000 0.1439770000<br>
O 0.3868360000 0.4029690000 0.8560230000<br>
O 0.3868360000 0.5970310000 0.3560230000<br>
O 0.6131640000 0.4029690000 0.6439770000<br>
O 0.3681360000 0.2528710000 0.3564940000<br>
O 0.6318640000 0.7471290000 0.6435060000<br>
O 0.6318640000 0.2528710000 0.1435060000<br>
O 0.3681360000 0.7471290000 0.8564940000<br>
O 0.8681360000 0.7528710000 0.3564940000<br>
O 0.1318640000 0.2471290000 0.6435060000<br>
O 0.1318640000 0.7528710000 0.1435060000<br>
O 0.8681360000 0.2471290000 0.8564940000<br>
O 0.3562090000 0.0352240000 0.9781070000<br>
O 0.6437910000 0.9647760000 0.0218930000<br>
O 0.6437910000 0.0352240000 0.5218930000<br>
O 0.3562090000 0.9647760000 0.4781070000<br>
O 0.8562080000 0.5352240000 0.9781060000<br>
O 0.1437920000 0.4647760000 0.0218940000<br>
O 0.1437920000 0.5352240000 0.5218940000<br>
O 0.8562080000 0.4647760000 0.4781060000<br>
K_POINTS {automatic}<br>
4 4 8 0 0 0<br>
<br>
we intend to obtain the electric field gradient:<br>
<br>
&inputgipaw<br>
job='efg'<br>
prefix='CaMnGe2O6U4_paw_spin'<br>
tmp_dir='./tmp/'<br>
verbosity='high'<br>
spline_ps= .true.<br>
Q_efg(1) = -6.65 !43Ca<br>
Q_efg(2) = 33.0 !55Mn<br>
Q_efg(3) = 33.0 !55Mn<br>
Q_efg(4) = -19.6 !73Ge<br>
Q_efg(5) = -2.56 !17O<br>
q_gipaw = 0.01<br>
/<br>
<br>
However, when running gipaw.x for this system we obtain an error message <br>
related to segmentation fault problems. By increasing RAM, nodes or even <br>
decreasing the K-point mesh, the problem persists. By performing the <br>
gipaw calculation on another system, which is spin-unpolarized the <br>
calculation runs smoothly without any problem. We think it might be <br>
related to the calculation being spin polarized, since after the <br>
'q-space interpolation' the calculation crashes, after outputting the line:<br>
<br>
(RHO,ZETA) => (RHO_UP,RHO_DOWN)<br>
<br>
select_spin: s_maj=1 s_min=2 rho_diff= 0.000000<br>
<br>
Can you please advise on what the problem might be related to and if <br>
there is a workaround this issue? We have also tried removing the LDAU <br>
calculation, to check if the problem could be related to the inclusion <br>
of the Hubbard paramters, but unfortunately with no luck.<br>
<br>
Regards<br>
<br>
Estelina Silva<br>
<br>
<br>
_______________________________________________<br>
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<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>