[QE-users] Guidance Required for modelling CaCO3

[Pietro Davide Delugas]

Hello
It might be a problem reading one of the pseudopotential files. Could you check that they are regularly terminated?
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Saiyed Tasnim Md Fahim <sfahim at usc.edu>
Sent: Wednesday, December 13, 2023 01:49
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] Guidance Required for modelling CaCO3

Dear QE users,
I am trying to model the Calcite structure for adsorption study in quantum espresso. I am getting the following error:

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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20231213/05342753/attachment.html>