On 12/13/23 01:49, Saiyed Tasnim Md Fahim wrote:
I am getting the following error:
I am getting a different one with your data:
Error in routine average_pp (1):
Fully relativistic PPs, need spin-orbit calc. (lspinorb=.true.)
Paolo
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Paolo Giannozzi, DMIF, Univ. Udine, Italy
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At line 813 of file xmltools.f90
Fortran runtime error: End of file
I have used the following input file:
&CONTROL
calculation = 'scf'
etot_conv_thr = 3.00d-04
forc_conv_thr = 1.00d-04
outdir = './.'
prefix = 'calcite2'
pseudo_dir = './.'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 1.4699723600d-02
ecutrho = 4.00d+02
ecutwfc = 5.00d+01
ibrav = 0
nat = 30
nosym = .false.
ntyp = 3
occupations = 'smearing'
smearing = 'cold'
/
&ELECTRONS
conv_thr = 6.00d-09
electron_maxstep = 80
mixing_beta = 4.00d-01
/
ATOMIC_SPECIES
C 12.0107 C.pbesol-n-kjpaw_psl.1.0.0.UPF
Ca 40.078 Ca.rel-pbesol-spn-kjpaw_psl.1.0.0.UPF
O 15.9994 O.pbesol-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Ca 0.00 0.666700 0.166700
Ca 0.00 0.00 0.00
Ca 0.00 0.00 0.50
Ca 0.666700 0.00 0.00
Ca 0.666700 0.00 0.833300
Ca 0.00 0.666700 0.666700
C 0.666700 0.00 0.083300
C 0.00 0.00 0.25
C 0.00 0.666700 0.416700
C 0.666700 0.00 0.583300
C 0.00 0.00 0.75
C 0.00 0.666700 0.916700
O 0.666700 0.0755010400 0.083300
O 0.9244989600 0.5911656200 0.083300
O 0.2578322900 0.00 0.25
O -0.00 0.2578322900 0.25
O 0.7421677100 0.7421677100 0.25
O 0.4088343800 0.00 0.083300
O 0.00 0.4088343800 0.416700
O 0.5911656200 0.9244989600 0.416700
O 0.9244989600 0.00 0.583300
O 0.666700 0.5911656200 0.583300
O 0.4088343800 0.0755010400 0.583300
O 0.0755010400 0.666700 0.416700
O 0.00 0.7421677100 0.75
O 0.2578322900 0.2578322900 0.75
O 0.5911656200 0.666700 0.916700
O 0.00 0.9244989600 0.916700
O 0.0755010400 0.4088343800 0.916700
O 0.7421677100 0.00 0.75
K_POINTS automatic
8 8 2 0 0 0
CELL_PARAMETERS angstrom
5.0068012800 0.00 0.00
-2.5034006400 4.3360171002 0.00
0.00 0.00 16.9901279000
I generated the input file from the pwscf input generator as a starting
point. Does anyone know how to solve the problem?
Sincerely,
Saiyed Tasnim Md Fahim,
Ph.D. Student,
Environmental Engineering,
University of Southern California.
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The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
