[Wien] Start wien2k on MacBook pro 2019 mojave
I am running wien version 19.1 on macbook pro 2019 mojave Ifort icc intel mkl parallel studio 2019 I managed to compile with without error in siteconfig and also have open the w2web. Previously, I have used wien2k 14 on ubuntu and I know how to calculate say until I get bandstructure. Now, on mac, I am stucked in init_lapw when calling dstart -p > & .mist and it gives error Please help ___ 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] Larger basis at higher energy scales
Dear Dr. Blaha and Wien2k Users, I am interested in the constraint excited states calculation a few eV about the Fermi level, so I have to add a few local orbitals at those higher energies (see my case.in1 below). I also use LAPW basis instead of APW (which is not flexible for delocalized states). But since wien2k is restricted to one local basis for each atom, I can not increase anymore. As a result, WIEN2k gave me FERMI - Error. The program stops at LAPW2, with uplapw2.error as Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.59917 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 70.04360 'FERMI' - ENERGY OF UPPER BOUND : 0.59917 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 70.04377 'FERMI' - ADD 69.72319 'FERMI' - SOS 0..........000 'FERMI' - NOS ** ** testerror: Error in Parallel LAPW2 I can see that the number of states are not counted correctly. My question is whether there are other ways to eliminate Fermi errors. Would using TEMP instead of Tetra in in2 work? Any help is greatly appreciate! The following is my case.in1 WFFIL EF=.599146891400 (WFFIL, WFPRI, ENFIL, SUPWF) 9.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 0 0 -6.50 0.001 STOP 0 10.30 0.000 CONT 0 1 -3.97 0.001 STOP 0 20.30 0.005 CONT 0 21.00 0.000 CONT 0 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 0 0 -7.93 0.001 STOP 0 10.30 0.000 CONT 0 1 -4.96 0.001 STOP 0 20.30 0.005 CONT 0 21.20 0.000 CONT 0 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 0 0 -7.93 0.001 STOP 0 10.30 0.000 CONT 0 1 -4.96 0.001 STOP 0 20.30 0.005 CONT 0 21.20 0.000 CONT 0 K-VECTORS FROM UNIT:4 -12.0 5.0 145 emin / de (emax=Ef+de) / nband Thank you so much! Best regards, Guoping ___ 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
Re: [Wien] case.inM file missing for mini in 19.1
If case.inm was not present (empty) -- you should panic! On Wed, Jul 24, 2019 at 11:48 AM Luc Fruchter wrote: > Finally w2web does create and show .inM file: apparently, this should > not be tried on too simple, symmetric cases with no force, which will > not provide this file. > Why my old case first showed .inm instead of .inM will remain a mystery. > Thanks > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=133RccruBat29Zxf88UgbDEN25gcMTFYsF5yQgXuwmE=BUSfUc0D5sFONbsKBGD8vxd9UZEMauR4ARusWDpe3oM= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=133RccruBat29Zxf88UgbDEN25gcMTFYsF5yQgXuwmE=c1acYu2pXHDR8T--Do1YnOkW8cB6lOwcPl64t3TUK1Q= > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi ___ 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] case.inM file missing for mini in 19.1
Finally w2web does create and show .inM file: apparently, this should not be tried on too simple, symmetric cases with no force, which will not provide this file. Why my old case first showed .inm instead of .inM will remain a mystery. Thanks ___ 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
Re: [Wien] case.inM file missing for mini in 19.1
Probably something in your command sequence created case.inM but did not use it. Unless something did not work it does not matter. Case.inm & case.inM are almost the same dating back at least 5 years, maybe 10 or more. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Wed, Jul 24, 2019, 08:52 Luc Fruchter wrote: > Yes, but why is case.inM created empty this time ? > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=6IiCv7JPJi0Q_ZzqjZc-cb1F40DsZF3DFWn4VS1c4AU=Y4r2HB8zjwJqM7tfeJK760NLeQ5S54kKUSVXLeMALGM= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=6IiCv7JPJi0Q_ZzqjZc-cb1F40DsZF3DFWn4VS1c4AU=iTgH12gO4T3V2zcOCWyrDyOWhVwCE-Kr2JU6pj3S0Is= > ___ 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] case.inM file missing for mini in 19.1
Yes, but why is case.inM created empty this time ? ___ 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
