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
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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
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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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+--------------------------------------------------------------+
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/
+--------------------------------------------------------------+
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