Does this happen with QE v.7.3? Then this might be the problem:
https://gitlab.com/QEF/q-e/-/issues/645
and this the solution:
https://gitlab.com/QEF/q-e/-/merge_requests/2247/diffs
Was fixed in v.7.3.1
Paolo
On 06/01/2025 11:01, Ankush Bharti via users wrote:
Dear All
Performed scf calculation followed by pp.x with input :
&inputpp
prefix = 'MoSSe',
outdir = './',
filplot = 'charge_density',
plot_num = 0
/
&plot
nfile = 1,
filepp(1) = 'charge_density',
weight(1) = 1.0,
iflag = 3,
output_format = 6
fileout= 'charge_density.cube'
/
But the generated output charge_density wrongly interprets atoms:
27 27 180 27 27 180 3 3
0 5.98268394 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
1.0000000000000000 0.0000000000000000 0.0000000000000000
0.49996841340535103 0.86597069419766792 0.0000000000000000
0.0000000000000000 0.0000000000000000 6.3158343598976590
181.3269592522 4.0000000000 50.0000000000 0
1 Mo 14.00
2 6.00
3 S 16.00
1 1.258220000 1.095970000 2.425560000 1
2 2.516310000 2.193870000 1.936220000 2
3 2.516310000 2.193870000 2.975630000 3
And also wrong and missing atoms in .cube file with the header:
Cubefile created from PWScf calculation
Contains the selected quantity on a FFT grid
3 0.000000 0.000000 0.000000
27 0.221581 0.000000 0.000000
27 0.110783 0.191883 0.000000
180 0.000000 0.000000 0.209920
42 42.000000 4.536380 1.376013 14.511359
0 0.000000 3.089297 2.763573 11.583792
16 16.000000 3.089297 2.763573 17.802254
Is there something wrong with my input files ?????
*Ankush Bharti*
Theoretical and Computational
Condensed Matter Physics
Department of Physics
Himachal Pradesh University
Shimla-171005
Contact: +91-9459681650
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________________________________________
The Quantum ESPRESSO Foundation stands in solidarity with all civilians
worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
--------------------------------------------------------------------------------
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
