[QE-users] 答复: [Pw_forum] PW input ibrav = 0
Lorenzo Paulatto
paulatz at gmail.com
Wed Feb 28 14:36:37 CET 2018
My guess is that the Ti pseudopotential may not have aromkcywavwfuy, and
this may trigger a bug in LDA+U, I won't be able to check before next week
--
Lorenzo Paulatto
Written on a virtual keyboard with real fingers
On Feb 28, 2018 13:24, "Giovanni Cantele" <giovanni.cantele at spin.cnr.it>
wrote:
> Could you provide BOTH input files and pseudo potentials? I would try to
> reproduce the error. You might not see the need of it, but similarly from
> the information you provided
> I cannot see why the error should show up in one case, but not in the
> other!
>
> Giovanni
>
>
> On 26 Feb 2018, at 16:17, Zhou Jianqiang <jqzhou_hit at hotmail.com> wrote:
>
> 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 FacilityInstitut des NanoSciences de
> Paris (INSP)*
> *Sorbonne Université - Case 840 - 4 place Jussieu*
>
> *Barre 2232, étage 2, pièce 1175005 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 <01%2069%2033%2044%2085>*
>
>
> ------------------------------
> *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>
> 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 FacilityInstitut des NanoSciences de
> Paris (INSP)*
> *Sorbonne Université - Case 840 - 4 place Jussieu*
>
> *Barre 2232, étage 2, pièce 1175005 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 <+33%201%2069%2033%2044%2085>*
>
> _______________________________________________
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> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> <vimdiff-QE.png>_______________________________________________
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>
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
> Phone: +39 081 676910 <+39%20081%20676910>
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.fisica.unina.it/~cantele
>
>
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