[QE-users] Regarding error in hp.x calculation
Iurii Timrov
iurii.timrov at epfl.ch
Fri Sep 22 09:50:12 CEST 2023
> All Hubbard atoms must be listed first in the ATOMIC_POSITIONS card of PWscf
This means the following:
ATOMIC_POSITIONS {angstrom}
Sn 6.142741 6.142741 6.142741
Sn 0.000000 6.142741 0.000000
Sn 6.142741 0.000000 0.000000
Sn 0.000000 0.000000 6.142741
Cs 0.000000 0.000000 0.000000
Cs 6.142741 0.000000 6.142741
Cs 0.000000 6.142741 6.142741
Cs 6.142741 6.142741 0.000000
I 11.598723 5.698252 2.949007
I 0.686758 6.587229 9.336474
I 6.829499 6.587229 9.091747
I 5.455982 5.698252 3.193734
I 0.686758 11.840992 3.193734
I 11.598723 0.444489 9.091747
I 5.455982 0.444489 9.336474
I 6.829499 11.840992 2.949007
I 2.949007 11.598723 5.698252
I 9.336474 0.686758 6.587229
I 9.091747 6.829499 6.587229
I 3.193734 5.455982 5.698252
I 3.193734 0.686758 11.840992
I 9.091747 11.598723 0.444489
I 9.336474 5.455982 0.444489
I 2.949007 6.829499 11.840992
I 5.698252 2.949007 11.598723
I 6.587229 9.336474 0.686758
I 6.587229 9.091747 6.829499
I 5.698252 3.193734 5.455982
I 11.840992 3.193734 0.686758
I 0.444489 9.091747 11.598723
I 0.444489 9.336474 5.455982
I 11.840992 2.949007 6.829499
I 2.984021 2.984021 2.984021
I 9.301461 9.301461 9.301461
I 3.158720 9.301461 9.126761
I 9.126761 2.984021 3.158720
I 9.301461 9.126761 3.158720
I 2.984021 3.158720 9.126761
I 9.126761 3.158720 9.301461
I 3.158720 9.126761 2.984021
HTH
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 <users-bounces at lists.quantum-espresso.org> on behalf of Priyanka A J, Res. Associate, Dept. of Physics, IIT (BHU) via users <users at lists.quantum-espresso.org>
Sent: Friday, September 22, 2023 6:51:39 AM
To: users at lists.quantum-espresso.org
Subject: [QE-users] Regarding error in hp.x calculation
Dear Quantum espresso users
I was trying to run the hp.x command and got the error "WARNING! All Hubbard atoms must be listed first in the ATOMIC_POSITIONS card of PWscf" and program terminated.
My input file is:
&CONTROL
calculation = 'scf'
etot_conv_thr = 8.0000000000d-05
forc_conv_thr = 1.0000000000d-04
outdir = './out/'
prefix = 'aiida'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 1.4699723600d-02
ecutrho = 7.2000000000d+02
ecutwfc = 9.0000000000d+01
ibrav = 0
nat = 40
ntyp = 3
occupations = 'smearing'
smearing = 'mv'
starting_magnetization(1) = 1.0000000000d-01
starting_magnetization(2) = 1.0000000000d-01
starting_magnetization(3) = 1.0000000000d-01
/
&ELECTRONS
conv_thr = 1.0000000000d-05
mixing_beta = 4.0000000000d-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
K_POINTS automatic
3 3 3 0 0 0
ATOMIC_SPECIES
Cs 132.90545 cs_pbesol_v1.uspp.F.UPF
Sn 118.71000 sn_pbesol_v1.4.uspp.F.UPF
I 126.90447 I.pbesol-n-kjpaw_psl.0.2.UPF
ATOMIC_POSITIONS {angstrom}
Cs 0.000000 0.000000 0.000000
Cs 6.142741 0.000000 6.142741
Cs 0.000000 6.142741 6.142741
Cs 6.142741 6.142741 0.000000
Sn 6.142741 6.142741 6.142741
Sn 0.000000 6.142741 0.000000
Sn 6.142741 0.000000 0.000000
Sn 0.000000 0.000000 6.142741
I 11.598723 5.698252 2.949007
I 0.686758 6.587229 9.336474
I 6.829499 6.587229 9.091747
I 5.455982 5.698252 3.193734
I 0.686758 11.840992 3.193734
I 11.598723 0.444489 9.091747
I 5.455982 0.444489 9.336474
I 6.829499 11.840992 2.949007
I 2.949007 11.598723 5.698252
I 9.336474 0.686758 6.587229
I 9.091747 6.829499 6.587229
I 3.193734 5.455982 5.698252
I 3.193734 0.686758 11.840992
I 9.091747 11.598723 0.444489
I 9.336474 5.455982 0.444489
I 2.949007 6.829499 11.840992
I 5.698252 2.949007 11.598723
I 6.587229 9.336474 0.686758
I 6.587229 9.091747 6.829499
I 5.698252 3.193734 5.455982
I 11.840992 3.193734 0.686758
I 0.444489 9.091747 11.598723
I 0.444489 9.336474 5.455982
I 11.840992 2.949007 6.829499
I 2.984021 2.984021 2.984021
I 9.301461 9.301461 9.301461
I 3.158720 9.301461 9.126761
I 9.126761 2.984021 3.158720
I 9.301461 9.126761 3.158720
I 2.984021 3.158720 9.126761
I 9.126761 3.158720 9.301461
I 3.158720 9.126761 2.984021
CELL_PARAMETERS angstrom
12.285500000 0.0000000000 0.0000000000
0.0000000000 12.285500000 0.0000000000
0.000000000 0.0000000000 12.285500000
HUBBARD {ortho-atomic}
U Sn-5p 0.98
Regards
Priyanka
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