[QE-users] Guidance Required for modelling CaCO3

[Paolo Giannozzi]

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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