[Pw_forum] 答复: PW input ibrav = 0
Zhou Jianqiang
jqzhou_hit at hotmail.com
Mon Feb 26 16:17:59 CET 2018
Dear Manjusha,
If the only difference between two inputs is only the way of defining the ibrav... and one input can run, but not the other...
I do not see why you need to know the details of pseudopotentials. They are both Norm conserve pseudopotentials:
###############################
<UPF version="2.0.1">
<PP_INFO>
Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
Author: unknown
Generation date: unknown
Pseudopotential type: SL
Element: Ti
Functional: PBE
Suggested minimum cutoff for wavefunctions: 0. Ry
Suggested minimum cutoff for charge density: 0. Ry
The Pseudo was generated with a Non-Relativistic Calculation
L component and cutoff radius for Local Potential: 3 0.0000
Valence configuration:
nl pn l occ Rcut Rcut US E pseu
3s 3 0 2.00 0.000 0.000 0.000000
3p 3 1 6.00 0.000 0.000 0.000000
3d 3 2 1.00 0.000 0.000 0.000000
4s 4 0 0.00 0.000 0.000 0.000000
Generation configuration: not available.
Comment:
OPIUM generated Ti potential
</PP_INFO>
<!-- -->
<!-- END OF HUMAN READABLE SECTION -->
<!-- -->
<PP_HEADER generated="Generated using FHI98PP, converted with fhi2upf.x v.5.0.2"
author="unknown"
date="unknown"
comment="OPIUM generated Ti potential"
element="Ti"
pseudo_type="SL"
relativistic="no"
is_ultrasoft="F"
is_paw="F"
is_coulomb="F"
has_so="F"
has_wfc="F"
has_gipaw="F"
paw_as_gipaw="F"
core_correction="F"
functional="PBE"
z_valence="1.200000000000000E+001"
total_psenergy="0.000000000000000E+000"
##############################################
<PP_INFO>
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Author: anonymous Generation date: 8Jan2010
Se
1 The Pseudo was generated with a Scalar-Relativistic Calculation
1 2.1000000E+00 L component and cutoff radius for Local Potential
nl pn l occ Rcut Rcut US E pseu
4S 1 0 2.00 2.10000000000 2.10000000000 -1.99042978710
4D 3 2 0.00 3.00000000000 3.00000000000 -0.25704515963
4P 2 1 3.00 2.10000000000 2.10000000000 -1.14575629398
</PP_INFO>
<PP_HEADER>
0 Version Number
Se Element
NC Norm - Conserving pseudopotential
F Nonlinear Core Correction
SLA PZ NOGX NOGC PZ Exchange-Correlation functional
6.00000000000 Z valence
-17.94436097843 Total energy
0.000 0.000 Suggested cutoff for wfc and rho
2 Max angular momentum component
1211 Number of points in mesh
3 2 Number of Wavefunctions, Number of Projectors
Wavefunctions nl l occ
4S 0 2.00
4P 1 3.00
4D 2 0.00
</PP_HEADER>
Here I also attached the report from a vimdiff between the two inputs. When ibrav=4, it can run. but if I put ibrav=0, and put cell parameters by hand, it does not.
Many thanks!
Sky
--------------------------------------------------------------------------------------------------
Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIS
http://etsf.polytechnique.fr/People/Sky<https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu>
tel : +33 (0)1 69 33 44 85
________________________________
发件人: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> 代表 Manjusha Chugh <chughmanjusha at gmail.com>
发送时间: 2018年2月26日 12:47
收件人: PWSCF Forum
主题: Re: [Pw_forum] PW input ibrav = 0
Hello
Can you please provide more details, like which pseudopotentials you are using, and also the ATOMIC POSITIONS?
Thank you
Manjusha
Postdoctoral Researcher
Department of Chemistry
University of Paderborn, Germany
On Mon, Feb 26, 2018 at 11:48 AM, Zhou Jianqiang <jqzhou_hit at hotmail.com<mailto:jqzhou_hit at hotmail.com>> wrote:
Dear Developers,
I have a problem when setting ibrav = 0. I did two tests and the only differences between the two are:
1.
ibrav= 4,
celldm(1)=6.6893,
celldm(3)=1.697,
2.
ibrav = 0,
A = 3.53600 ,
CELL_PARAMETERS {alat}
0.866025403784439 -0.500000000000000 0.000000000000000
0.000000000000000 1.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 1.697963800904977
The first test can run, but the second run reports error message:
Error in routine set_dft_from_name (1):
conflicting values for icorr
Can someone tell me the reason? I am using " Program PWSCF v.6.2".
Many thanks!
Sky
--------------------------------------------------------------------------------------------------
Jianqiang (Sky) ZHOU
European Theoretical Spectroscopy Facility
Institut des NanoSciences de Paris (INSP)
Sorbonne Université - Case 840 - 4 place Jussieu
Barre 2232, étage 2, pièce 11
75005 PARIS
http://etsf.polytechnique.fr/People/Sky<https://theory.polytechnique.fr/squirrelmail/src/compose.php?send_to=gaelle.bruant%40polytechnique.edu>
tel : +33 (0)1 69 33 44 85<tel:+33%201%2069%2033%2044%2085>
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