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" <[email protected]> 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 <[email protected]> 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:* [email protected] <[email protected]> 代表 > Manjusha Chugh <[email protected]> > *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 <[email protected]> > 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>* > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > > <vimdiff-QE.png>_______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > > -- > > 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: [email protected] <[email protected]> > 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 > > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users >
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