Thank you so much. On Tue, 3 Jan 2023 at 20:42, Laurence Marks <laurence.ma...@gmail.com> wrote:
> > https://www.intel.com/content/www/us/en/developer/articles/guide/installation-guide-for-oneapi-toolkits.html > > On Tue, Jan 3, 2023 at 8:56 AM naincy Pandit <naincypandi...@gmail.com> > wrote: > >> can you please guide me on the steps of how to install one API? >> >> On Tue, 3 Jan 2023 at 20:09, Peter Blaha <peter.bl...@tuwien.ac.at> >> wrote: >> >>> > opticplot or J is not possible because numbers are missing from the >>> > table absorb and others also are having NaN >>> > >>> > case.joint. the file is completely ok and having the numbers not NaN >>> >>> If case.joint is ok, opticplot "J" should be possible. >>> Only for the other options, the necessary files are created by kram. >>> >>> > as you suggest downloading one API, is it paid or free? >>> >>> It is free. >>> >>> > sir, I'm working on it already and all my data is saved in itself >>> > (current system), if at this time I will change my compiler then all >>> the >>> > data will erase and my work vanishes so can you please tell me if >>> there >>> > is any alternative for this problem. >>> >>> Why should your files be erased when you use a new compiler ? >>> You need to learn and understand the dependency of different steps. >>> A new compiler can even be used alternatively to your old one by just >>> changing your environment (path) correspondingly. But after >>> installation, it changes the FORTRAN programs (when you recompile all of >>> them), but not your data. >>> >>> >>> > >>> > On Tue, 3 Jan 2023 at 19:02, Peter Blaha <peter.bl...@tuwien.ac.at >>> > <mailto:peter.bl...@tuwien.ac.at>> wrote: >>> > >>> > You did not read my previous email completely, or at least did not >>> > answer it: >>> > > Use opticplot and plot "J", i.e. the unbroadened >>> eplsilon-2 in >>> > > case.joint. Is this ok or already in this file some NaNs >>> ....? >>> > Then we >>> > > know that the steps before kram are ok. >>> > >>> > Can you plot the unbroadened eps-2 (which comes from joint) ?? >>> > Please look into case.joint. Are there NaNs ??? >>> > >>> > >>> > Am 03.01.2023 um 13:35 schrieb naincy Pandit: >>> > > previously also i worked on it and have not faced this type >>> > of problem >>> > > >>> > > and yes. i have completed this optics work for more than 4 >>> > compounds and >>> > > completely worked >>> > > previously case.inkram file contains this >>> > > >>> > > 0.1 Gamma: broadening of interband spectrum >>> > > 0.0 energy shift (scissors operator) >>> > > 0 add intraband contributions? yes/no: 1/0 >>> > > 12.60 plasma frequencies (from joint, opt 6) >>> > > 0.20 Gammas for Drude terms >>> > > >>> > > and in the folder where it did not work also have the same >>> things >>> > > >>> > > 0.1 Gamma: broadening of interband spectrum >>> > > 0.0 energy shift (scissors operator) >>> > > 0 add intraband contributions? yes/no: 1/0 >>> > > 12.60 plasma frequencies (from joint, opt 6) >>> > > 0.20 Gammas for Drude terms >>> > > >>> > > both the files have same thing so how can i say my previous >>> work or >>> > > steps are wrong? >>> > > >>> > > at this time this is not working there is Not a number (NaN) >>> > problem. >>> > > >>> > > On Tue, 3 Jan 2023 at 17:35, Peter Blaha >>> > <peter.bl...@tuwien.ac.at <mailto:peter.bl...@tuwien.ac.at> >>> > > <mailto:peter.bl...@tuwien.ac.at >>> > <mailto:peter.bl...@tuwien.ac.at>>> wrote: >>> > > >>> > > We (you) have first to find out if this is the first error, >>> > or the >>> > > problem is already in previous steps. >>> > > >>> > > Use opticplot and plot "J", i.e. the unbroadened eplsilon-2 >>> in >>> > > case.joint. Is this ok or already in this file some NaNs >>> > ....? Then we >>> > > know that the steps before kram are ok. >>> > > >>> > > If this is ok, maybe your case.inkram is wrong ? >>> > > >>> > > PS: Have you ever done optics for another case ? Did it work >>> > there ? >>> > > Maybe your compilation of kram is wrong. >>> > > >>> > > >>> > > Am 03.01.2023 um 12:05 schrieb naincy Pandit: >>> > > > D*ear Prof. Blaha Sir and Wien2k users,* >>> > > > >>> > > > i am working with Wien2k_19.1 version with Ubuntu 22.04 i >>> > need to >>> > > get some suggestions for optical properties of chalcogenide >>> > > perovskites of orthorhombic phase. >>> > > > >>> > > > i have constructed the structural file with space group >>> p_1. >>> > > > >>> > > > the purpose of my calculation is to get optical >>> parameters. >>> > > > >>> > > > after doing the scf calculation i started working on >>> > optical at >>> > > w2web but at the end i got this type of error mentioned >>> below >>> > > > >>> > > > Commandline: *x kram* >>> > > > Program input is: *""* >>> > > > >>> > > > xx >>> > > > yy >>> > > > zz >>> > > > Energy units: [eV] >>> > > > Lorentzian broadening with gamma: 0.100000000000000 >>> > [eV] >>> > > > 2001 data points >>> > > > ENERGY INCREMENT: 1.360999999999990E-002 >>> > > > losmo1 called to perform KK for Im to Re >>> > > > losmo1 called to perform KK for Im to Re >>> > > > losmo1 called to perform KK for Im to Re >>> > > > sum rule 1: Int(sigma)dw NaN >>> > > NaN >>> > > > NaN >>> > > > sum rule 2: Int(eloss.w)dw NaN >>> > > NaN >>> > > > NaN >>> > > > sum rule 3: Int(eloss/w)dw NaN >>> > > NaN >>> > > > NaN >>> > > > KK with broadening done >>> > > > 0.0u 0.0s 0:00.06 50.0% 0+0k 2120+1192io 17pf+0w >>> > > > >>> > > > Please give your valuable suggestions. How to get rid of >>> > this error. >>> > > > >>> > > > Thanks & Regards >>> > > > Naincy Pandit >>> > > > >>> > > > >>> > > > _______________________________________________ >>> > > > Wien mailing list >>> > > > Wien@zeus.theochem.tuwien.ac.at >>> > <mailto:Wien@zeus.theochem.tuwien.ac.at> >>> > > <mailto:Wien@zeus.theochem.tuwien.ac.at >>> > <mailto:Wien@zeus.theochem.tuwien.ac.at>> >>> > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >>> > > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>> >>> > > > SEARCH the MAILING-LIST at: >>> > > >>> > >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html < >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >>> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>> >> >>> > > >>> > > -- >>> > > >>> > >>> -------------------------------------------------------------------------- >>> > > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 >>> > Vienna >>> > > Phone: +43-1-58801-165300 >>> > > Email: peter.bl...@tuwien.ac.at >>> > <mailto:peter.bl...@tuwien.ac.at> <mailto:peter.bl...@tuwien.ac.at >>> > <mailto:peter.bl...@tuwien.ac.at>> >>> > > WIEN2k: http://www.wien2k.at <http://www.wien2k.at> >>> > <http://www.wien2k.at <http://www.wien2k.at>> >>> > > WWW: http://www.imc.tuwien.ac.at >>> > <http://www.imc.tuwien.ac.at> <http://www.imc.tuwien.ac.at >>> > <http://www.imc.tuwien.ac.at>> >>> > > >>> > >>> ------------------------------------------------------------------------- >>> > > _______________________________________________ >>> > > Wien mailing list >>> > > Wien@zeus.theochem.tuwien.ac.at >>> > <mailto:Wien@zeus.theochem.tuwien.ac.at> >>> > <mailto:Wien@zeus.theochem.tuwien.ac.at >>> > <mailto:Wien@zeus.theochem.tuwien.ac.at>> >>> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >>> > > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>> >>> > > SEARCH the MAILING-LIST at: >>> > > >>> > >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html < >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >>> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>> >> >>> > > >>> > > >>> > > _______________________________________________ >>> > > Wien mailing list >>> > > Wien@zeus.theochem.tuwien.ac.at >>> > <mailto:Wien@zeus.theochem.tuwien.ac.at> >>> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >>> > > SEARCH the MAILING-LIST at: >>> > >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html < >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >>> > >>> > -- >>> > >>> -------------------------------------------------------------------------- >>> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >>> > Phone: +43-1-58801-165300 >>> > Email: peter.bl...@tuwien.ac.at <mailto:peter.bl...@tuwien.ac.at> >>> >>> > WIEN2k: http://www.wien2k.at <http://www.wien2k.at> >>> > WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at> >>> > >>> ------------------------------------------------------------------------- >>> > _______________________________________________ >>> > Wien mailing list >>> > Wien@zeus.theochem.tuwien.ac.at <mailto: >>> Wien@zeus.theochem.tuwien.ac.at> >>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >>> > SEARCH the MAILING-LIST at: >>> > >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html < >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >>> > >>> > >>> > _______________________________________________ >>> > Wien mailing list >>> > Wien@zeus.theochem.tuwien.ac.at >>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> > SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>> >>> -- >>> >>> -------------------------------------------------------------------------- >>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >>> Phone: +43-1-58801-165300 >>> Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at >>> WWW: http://www.imc.tuwien.ac.at >>> ------------------------------------------------------------------------- >>> _______________________________________________ >>> Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu > "Research is to see what everybody else has seen, and to think what nobody > else has thought", Albert Szent-Györgyi > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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