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
--
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 = 3.0000000000d-04
forc_conv_thr = 1.0000000000d-04
outdir = './.'
prefix = 'calcite2'
pseudo_dir = './.'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 1.4699723600d-02
ecutrho = 4.0000000000d+02
ecutwfc = 5.0000000000d+01
ibrav = 0
nat = 30
nosym = .false.
ntyp = 3
occupations = 'smearing'
smearing = 'cold'
/
&ELECTRONS
conv_thr = 6.0000000000d-09
electron_maxstep = 80
mixing_beta = 4.0000000000d-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 0.3333333300 0.6666666700 0.1666666700
Ca 0.0000000000 0.0000000000 0.0000000000
Ca 0.0000000000 0.0000000000 0.5000000000
Ca 0.6666666700 0.3333333300 0.3333333300
Ca 0.6666666700 0.3333333300 0.8333333300
Ca 0.3333333300 0.6666666700 0.6666666700
C 0.6666666700 0.3333333300 0.0833333300
C 0.0000000000 0.0000000000 0.2500000000
C 0.3333333300 0.6666666700 0.4166666700
C 0.6666666700 0.3333333300 0.5833333300
C 0.0000000000 0.0000000000 0.7500000000
C 0.3333333300 0.6666666700 0.9166666700
O 0.6666666700 0.0755010400 0.0833333300
O 0.9244989600 0.5911656200 0.0833333300
O 0.2578322900 0.0000000000 0.2500000000
O -0.0000000000 0.2578322900 0.2500000000
O 0.7421677100 0.7421677100 0.2500000000
O 0.4088343800 0.3333333300 0.0833333300
O 0.3333333300 0.4088343800 0.4166666700
O 0.5911656200 0.9244989600 0.4166666700
O 0.9244989600 0.3333333300 0.5833333300
O 0.6666666700 0.5911656200 0.5833333300
O 0.4088343800 0.0755010400 0.5833333300
O 0.0755010400 0.6666666700 0.4166666700
O 0.0000000000 0.7421677100 0.7500000000
O 0.2578322900 0.2578322900 0.7500000000
O 0.5911656200 0.6666666700 0.9166666700
O 0.3333333300 0.9244989600 0.9166666700
O 0.0755010400 0.4088343800 0.9166666700
O 0.7421677100 0.0000000000 0.7500000000
K_POINTS automatic
8 8 2 0 0 0
CELL_PARAMETERS angstrom
5.0068012800 0.0000000000 0.0000000000
-2.5034006400 4.3360171002 0.0000000000
0.0000000000 0.0000000000 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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_______________________________________________
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users mailing list [email protected]
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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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
