[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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>
>
> <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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