Dear Kefan
I suppose the problem is here
pseudotype=1
"1" indicates that you want a single-projector PP, as explained in the
ld1.x manual
Variable: pseudotype
Type: INTEGER
Description: 1 ... norm-conserving, single-projector PP
IMPORTANT: if pseudotype=1 all calculations are done
using the SEMILOCAL form, not the separable
nonlocal form
2 ... norm-conserving PP in separable form (obsolescent)
All calculations are done using SEPARABLE
non-local form
IMPORTANT: multiple projectors allowed but
not properly
implemented, use only if you know what you are doing
3 ... ultrasoft PP or PAW
but you require multiple projectors
6
3S 1 0 2.00 0.00 0.75 1.55 0.0
4S 2 0 2.00 0.00 0.75 1.60 0.0
3P 2 1 6.00 0.00 0.85 1.40 0.0
4P 3 0 0.00 7.00 0.85 1.40 0.0
3D 3 1 3.00 0.00 1.00 1.55 0.0
3D 3 2 0.00 5.00 1.00 1.55 0.0
You may use this one that is in the psl database
cat > V.$fct-n-nc.in << EOF
&input
title='V',
zed=23.,
rel=$nrel,
config='[Ar] 4s2.0 4p0.0 3d3.0',
iswitch=3,
dft='$gfun'
/
&inputp
pseudotype=2,
file_pseudopw='V.$fct-n-nc.UPF',
author='TM',
lloc=0,
nlcc=.true.,
tm=.true.
/
3
4P 2 1 0.00 0.00 2.70 2.70 0.0
3D 3 2 3.00 0.00 2.35 2.35 0.0
4S 1 0 2.00 0.00 2.35 2.35 0.0
EOF
Or if you need 3s and 3p semicore states you can either try to
generate a new PP using pseudotype=2 (not recommended) or use one of
the ONCV PPs you find, for example, here
http://www.quantum-simulation.org/potentials/sg15_oncv/upf/
HTH
Giuseppe
Quoting 陈科帆 <[email protected]>:
Hi there,
I'm trying to use ld1.x to generate a Vanadium Norm Conserving
pseudopotential with atomic orbitals so that I can calculate density
of states with r2scan hybrid functional.
I'm a beginer using ld1.x and now I'm encounting all different kinds
of error message. One of the most confusing error is "ps-label
wrong?" I'm not sure what is wrong with my input file.
Here's my input file, it is based on the input file found in
V.pbe-spnl-kjpaw_psl.1.0.0.UPF on QE website.
BTW, if there's any other method to walk around generating
pseudopotential myself, it is greatly appreciated.
&input
atom='V',
dft='PBE',
config='[Ar] 3d3 4s2 4p0',
rlderiv=2.90,
eminld=-4.0,
emaxld=2.0,
deld=0.01,
nld=3,
iswitch=3
/
&inputp
pseudotype=1,
nlcc=.true.,
lloc=-1,
rcloc=1.41,
file_pseudopw='V.pbe-sp-rrkj.UPF'
rho0=0.001
/
6
3S 1 0 2.00 0.00 0.75 1.55 0.0
4S 2 0 2.00 0.00 0.75 1.60 0.0
3P 2 1 6.00 0.00 0.85 1.40 0.0
4P 3 0 0.00 7.00 0.85 1.40 0.0
3D 3 1 3.00 0.00 1.00 1.55 0.0
3D 3 2 0.00 5.00 1.00 1.55 0.0
Thank you,
Kefan
Department of Materials Science and Engineering
Sichuan University
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]>
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