There is a small utility "bin/dist.x" that reads the input of a pw.x
calculation, makes a few initial tests, then computes the interatomic
distances. This is what such utility reports:
Fatal error: 30 overlapping atoms (see file dist.out)
File dist.out:
Atom 1 and 2 overlap (with lattice translation)
Atom 1 and 3 overlap (with lattice translation)
Atom 1 and 4 overlap (with lattice translation)
Atom 1 and 5 overlap (with lattice translation)
Atom 1 and 6 overlap (with lattice translation)
Atom 1 and 7 overlap (with lattice translation)
Atom 1 and 8 overlap (with lattice translation)
Atom 2 and 3 overlap (with lattice translation)
Atom 2 and 4 overlap (with lattice translation)
Atom 2 and 5 overlap (with lattice translation)
Atom 2 and 6 overlap (with lattice translation)
Atom 2 and 7 overlap (with lattice translation)
Atom 2 and 8 overlap (with lattice translation)
Atom 3 and 4 overlap (with lattice translation)
Atom 3 and 5 overlap (with lattice translation)
Atom 3 and 6 overlap (with lattice translation)
Atom 3 and 7 overlap (with lattice translation)
Atom 3 and 8 overlap (with lattice translation)
Atom 4 and 5 overlap (with lattice translation)
Atom 4 and 6 overlap (with lattice translation)
Atom 4 and 7 overlap (with lattice translation)
Atom 4 and 8 overlap (with lattice translation)
Atom 5 and 6 overlap (with lattice translation)
Atom 5 and 7 overlap (with lattice translation)
Atom 5 and 8 overlap (with lattice translation)
Atom 6 and 7 overlap (with lattice translation)
Atom 6 and 8 overlap (with lattice translation)
Atom 7 and 8 overlap (with lattice translation)
Atom 12 and 13 overlap (with lattice translation)
Atom 14 and 15 overlap (with lattice translation)
Paolo
On 8/26/24 14:38, RAQUEL YANES RODRIGUEZ wrote:
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Dear Quantum Espresso users,
I’m trying to run a simple SCF calculation for a MgH₂ structure using
Quantum ESPRESSO, but I keep encountering an "S matrix not positive
definite" error. I’ve attempted several modifications to the input,
but none have resolved the issue:
- Increase Ecutwfc and Ecutrho values
- Increase number of k-points
- Change the pseudopotential
- Change from ibrav=6 to ibrav=0
I suspect that the problem might be related to the geometry of the
structure, though it should be correct since it’s a well-known system.
The input i'm using is the following one:
---------------------------------------------------------------------------------------------
&CONTROL
title = 'MgH2' ,
calculation = 'scf' ,
outdir = './' ,
pseudo_dir = './' ,
/
&SYSTEM
ibrav = 6,
A = 4.48 ,
C = 2.99 ,
nat = 15,
ntyp = 2,
ecutwfc = 90 ,
ecutrho = 400 ,
input_dft = 'PBE'
occupations = 'smearing'
smearing = 'gaussian'
degauss = 0.02
/
&ELECTRONS
conv_thr = 1.0d-8
/
&IONS
/
ATOMIC_SPECIES
Mg 24.3050 Mg.pbe-spnl-kjpaw_psl.1.0.0.UPF
H 1.00000 H.pbe-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
Mg 0.000000 0.000000 0.000000
Mg 0.000000 0.000000 2.992537
Mg 0.000000 4.476694 0.000000
Mg 0.000000 4.476694 2.992537
Mg 4.476694 0.000000 0.000000
Mg 4.476694 0.000000 2.992537
Mg 4.476694 4.476694 0.000000
Mg 4.476694 4.476694 2.992537
Mg 2.238347 2.238347 1.496269
H 0.875516 3.601178 1.496269
H 3.601178 0.875516 1.496269
H 3.113863 3.113863 0.000000
H 3.113863 3.113863 2.992537
H 1.362831 1.362831 0.000000
H 1.362831 1.362831 2.992537
K_POINTS automatic
4 4 4 1 1 1
---------------------------------------------------------------------------------------------
Does anyone know how to solve this problem?
Thank you in advance! :)
_______________________________________________
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]
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
_______________________________________________
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
