Re: [QE-users] reading INPUTGIPAW namelist error
"Error in routine gipaw_readin (1): reading inputgipaw namelist" means that the file with the ... / namelist is nonexistent, empty, corrupted, or that the namelist has a problem. Typically, there is a syntax error or something that disturbs its reading anyway: http://www.quantum-espresso.org/resources/faq/frequent-errors-during-execution#5.9 Paolo On Wed, Mar 25, 2020 at 1:39 PM Gregor Mali wrote: > Dear QE-GIPAW users and developers, > > > I am trying to calculate hyperfine coupling constants for various solids > containing Cu. For 4 different solids SCF and GIPAW calculations finished > successfully. For 1 solid, after successful SCF calculation, GIPAW > immediately ended with the following report: > > > Error in routine gipaw_readin (1): > reading inputgipaw namelist > > > The fifth solid system contains the largest number of atoms in the unit > cell. Otherwise, the format of gipaw input files is the same for all five > solids. The same error is reported for jobs 'hypefine' and 'nmr', and > for two different sets of gipaw pseudopotentials (ones from Davide Ceresoli > and ones from PS library). > > > Does anybody know what could be the reason for gipaw not being able to > start the calculation and how to overcome the problem? > > > I am using PWSCF v 6.3 and GIPAW v 6.3. > > > Thanks in advance and best regards > > Gregor > > > Gregor Mali > > National Institute of Chemsitry > > Hajdrihova 19 > > SI-1001 Ljubljana > > Slovenia > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Bandgap Improvement
Dear QE Users, I heard that to improve the bandgap of silicon Hubbabrd parameter has to be used. What is it actually? How can I include it in the code? ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] reading INPUTGIPAW namelist error
Dear QE-GIPAW users and developers, I am trying to calculate hyperfine coupling constants for various solids containing Cu. For 4 different solids SCF and GIPAW calculations finished successfully. For 1 solid, after successful SCF calculation, GIPAW immediately ended with the following report: Error in routine gipaw_readin (1): reading inputgipaw namelist The fifth solid system contains the largest number of atoms in the unit cell. Otherwise, the format of gipaw input files is the same for all five solids. The same error is reported for jobs 'hypefine' and 'nmr', and for two different sets of gipaw pseudopotentials (ones from Davide Ceresoli and ones from PS library). Does anybody know what could be the reason for gipaw not being able to start the calculation and how to overcome the problem? I am using PWSCF v 6.3 and GIPAW v 6.3. Thanks in advance and best regards Gregor Gregor Mali National Institute of Chemsitry Hajdrihova 19 SI-1001 Ljubljana Slovenia ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Band inversion using ab initio
Dear Sir, I was wondering if there is a way to figure out/recognize the band inversions in topological semiconductors under spin-orbit effect using ab-initio mechanism? Regards, ** Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D Assistant Professor, Room No. 2221, CC-1, Nanoscale Electro-Thermal Laboratory, Department of Electronics and Communication Engineering, Indian Institute of Information Technology-Allahabad Uttar Pradesh 211 012 India Telephone: 91-532-2922000 Extn.: 2131 Web-page: http://profile.iiita.ac.in/sitangshu/ Institute: http://www.iiita.ac.in/ ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Finding a ready to use Norm-Conserving pseudo-potential files for In and Se
Several other pseudopotential tables are listed in the column at the left of this page: http://www.quantum-espresso.org/pseudopotentials More information can be found in the topmost link on the left ( http://www.quantum-espresso.org/pseudopotentials/about). The directory upftools/ contains several converters from other formats to UPF Paolo On Wed, Mar 25, 2020 at 8:22 AM Eesha Sanjay Andharia wrote: > Hi, > I am trying run a basic scf calculation using QE. However, I am going to > perform a GW calculation on my DFT results using BerkeleyGW code, for which > I need to use only anorm-conserving PP file. > I tried the following 2 things: > 1) I tried to search from the QE PP library, but could not find any > NOrm-conserving PP files for either of In or Se. > 2) So, I went to Abinit PP directory where I found Norm-conserving PP > files for both IN and Se. However, when I try to run my job, it crashes and > gives the following error: > file ./In.UPF not readable > > So, is there a way to find Norm-conserving PP files online? > If not, do I need to do some post-processing or changes in the PP files I > got from Abinit such that it can be made readable for QE? > > (PFA bot In and Se PP files with this email) > > > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] Finding a ready to use Norm-Conserving pseudo-potential files for In and Se
(the files you sent are not in UPF format, by the way) On Wed, Mar 25, 2020 at 8:26 AM Paolo Giannozzi wrote: > Several other pseudopotential tables are listed in the column at the left > of this page: >http://www.quantum-espresso.org/pseudopotentials > More information can be found in the topmost link on the left ( > http://www.quantum-espresso.org/pseudopotentials/about). > The directory upftools/ contains several converters from other formats to > UPF > > Paolo > > On Wed, Mar 25, 2020 at 8:22 AM Eesha Sanjay Andharia > wrote: > >> Hi, >> I am trying run a basic scf calculation using QE. However, I am going >> to perform a GW calculation on my DFT results using BerkeleyGW code, for >> which I need to use only anorm-conserving PP file. >> I tried the following 2 things: >> 1) I tried to search from the QE PP library, but could not find any >> NOrm-conserving PP files for either of In or Se. >> 2) So, I went to Abinit PP directory where I found Norm-conserving PP >> files for both IN and Se. However, when I try to run my job, it crashes and >> gives the following error: >> file ./In.UPF not readable >> >> So, is there a way to find Norm-conserving PP files online? >> If not, do I need to do some post-processing or changes in the PP files I >> got from Abinit such that it can be made readable for QE? >> >> (PFA bot In and Se PP files with this email) >> >> >> ___ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
