wien  

Messages by Thread

• [Wien] Error in spin orbit coupling Riyajul Islam
  • Re: [Wien] Error in spin orbit coupling Gavin Abo
  • Re: [Wien] Error in spin orbit coupling Riyajul Islam
• [Wien] Wien2k18.2_Exercise not able to repeat Ashwani Kumar
  • [Wien] Fwd: Wien2k18.2_Exercise not able to repeat Ashwani Kumar
  • Re: [Wien] Fwd: Wien2k18.2_Exercise not able to repeat Gavin Abo
  • [Wien] Fwd: Wien2k18.2_Exercise not able to repeat Ashwani Kumar
• [Wien] Error while running SCF with k-point parallelization Abhijit B K
  • Re: [Wien] Error while running SCF with k-point parallelization Peter Blaha
• [Wien] crash in tetra -enefile Pavel Ondračka
• [Wien] Fwd: Re: Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m Peter Blaha
• [Wien] Upgrade to Wien2k18.2 Subhasis Panda
  • Re: [Wien] Upgrade to Wien2k18.2 Gavin Abo
  • Re: [Wien] Upgrade to Wien2k18.2 Chouaib AHMANI FERDI
  • Re: [Wien] Upgrade to Wien2k18.2 Subhasis Panda
  • Re: [Wien] Upgrade to Wien2k18.2 Subhasis Panda
  • Re: [Wien] Upgrade to Wien2k18.2 Gavin Abo
  • Re: [Wien] Upgrade to Wien2k18.2 Subhasis Panda
• [Wien] Please don't just look at :DIS & :ENE Laurence Marks
• [Wien] Speed-up of the nonlocal vdW functionals tran
  • Re: [Wien] Speed-up of the nonlocal vdW functionals Dr. K. C. Bhamu
• [Wien] Problem with LDA+U with Core Hole catalina coll
  • Re: [Wien] Problem with LDA+U with Core Hole Laurence Marks
  • Re: [Wien] Problem with LDA+U with Core Hole catalina coll
  • Re: [Wien] Problem with LDA+U with Core Hole Peter Blaha
• [Wien] SCF is not converging for DFT+U calculations Riyajul Islam
  • Re: [Wien] SCF is not converging for DFT+U calculations Peter Blaha
  • Re: [Wien] SCF is not converging for DFT+U calculations Riyajul Islam
  • Re: [Wien] SCF is not converging for DFT+U calculations Gavin Abo
• [Wien] Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m Anup Shakya
  • Re: [Wien] Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m Peter Blaha
  • Re: [Wien] Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m Anup Shakya
  • [Wien] Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m Anup Shakya
  • Re: [Wien] Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m Peter Blaha
  • [Wien] Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m Anup Shakya
  • Re: [Wien] Fermi surface not 4 fold symmetric for a cubic material with space group Pm3m Gavin Abo
• [Wien] Thermoelectric properties abderrazek khireddine
  • Re: [Wien] Thermoelectric properties Fecher, Gerhard
  • Re: [Wien] Thermoelectric properties Gavin Abo
  • Re: [Wien] Thermoelectric properties abderrazek khireddine
• [Wien] Mixer - Error, No feasible Pratt step Woohyeon Baek
  • Re: [Wien] Mixer - Error, No feasible Pratt step Laurence Marks
• [Wien] problems with convergence of SCF for AFM HoPtBi Kefeng wang
  • Re: [Wien] problems with convergence of SCF for AFM HoPtBi tran
  • Re: [Wien] problems with convergence of SCF for AFM HoPtBi Laurence Marks
  • Re: [Wien] problems with convergence of SCF for AFM HoPtBi Fecher, Gerhard
  • Re: [Wien] problems with convergence of SCF for AFM HoPtBi Xavier Rocquefelte
  • Re: [Wien] problems with convergence of SCF for AFM HoPtBi Xavier Rocquefelte
  • Re: [Wien] problems with convergence of SCF for AFM HoPtBi Laurence Marks
  • Re: [Wien] problems with convergence of SCF for AFM HoPtBi Xavier Rocquefelte
  • Re: [Wien] problems with convergence of SCF for AFM HoPtBi Laurence Marks
  • Re: [Wien] problems with convergence of SCF for AFM HoPtBi Kefeng wang
  • Re: [Wien] problems with convergence of SCF for AFM HoPtBi Peter Blaha
  • Re: [Wien] problems with convergence of SCF for AFM HoPtBi Kefeng wang
  • Re: [Wien] problems with convergence of SCF for AFM HoPtBi tran
  • Re: [Wien] problems with convergence of SCF for AFM HoPtBi Laurence Marks
  • Re: [Wien] problems with convergence of SCF for AFM HoPtBi Kefeng wang
  • Re: [Wien] problems with convergence of SCF for AFM HoPtBi Kefeng wang
  • Re: [Wien] problems with convergence of SCF for AFM HoPtBi Laurence Marks
• [Wien] something about the soc 姜若诗
  • Re: [Wien] something about the soc Gavin Abo
  • [Wien] 答复: something about the soc 姜若诗
  • Re: [Wien] 答复: something about the soc Peter Blaha
• [Wien] Fwd: [RE] Fwd: [RE]Re: Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2) Peter Blaha
• [Wien] Fwd: [RE]Re: Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2) Peter Blaha
  • Re: [Wien] Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2) Gavin Abo
• [Wien] Parallel calculation -stop of iterations after mixer. :ENE NaN value Coriolan TIUSAN
  • Re: [Wien] Parallel calculation -stop of iterations after mixer. :ENE NaN value Laurence Marks
• [Wien] Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2) Woohyeon Baek
  • Re: [Wien] Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2) Gavin Abo
  • Re: [Wien] Fail to parallel calculation of lapw1 and lapw2 (testpara1 and testpara2) Peter Blaha
• [Wien] scf not converging for slab calculations with spin orbit coupling Anup Shakya
  • Re: [Wien] scf not converging for slab calculations with spin orbit coupling Laurence Marks
• [Wien] xcrysden installed but not able to integrate with wien2k interface Ashwani Kumar
  • Re: [Wien] xcrysden installed but not able to integrate with wien2k interface Gavin Abo
  • [Wien] Wien2k18.2_Exercises not repeatable Ashwani Kumar
  • Re: [Wien] Wien2k18.2_Exercises not repeatable Peter Blaha
  • [Wien] Fwd: Wien2k18.2_Exercises not repeatable Ashwani Kumar
• [Wien] semicore band range too large when applying SOC with larger k-points. Dinesh Yadav
• [Wien] Fermi surface for a GGA+U+SO calculation using Xcrysden Wing Chi YU
  • Re: [Wien] Fermi surface for a GGA+U+SO calculation using Xcrysden Peter Blaha
• [Wien] Help Request for making WIEN2K (ver18.2) programs executable. Ashwani Kumar
  • Re: [Wien] Help Request for making WIEN2K (ver18.2) programs executable. Gavin Abo
  • Re: [Wien] Help Request for making WIEN2K (ver18.2) programs executable. Pavel Ondračka
  • [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs executable. Ashwani Kumar
  • Re: [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs executable. tran
  • Re: [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs executable. Peter Blaha
  • Re: [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs executable. Pavel Ondračka
  • Re: [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs executable. Gavin Abo
  • Re: [Wien] Help Request for making WIEN2K (ver18.2) programs executable. Ashwani Kumar
  • Re: [Wien] Help Request for making WIEN2K (ver18.2) programs executable. Gavin Abo
  • Re: [Wien] Help Request for making WIEN2K (ver18.2) programs executable. Pavel Ondračka
  • Re: [Wien] Help Request for making WIEN2K (ver18.2) programs executable. Ashwani Kumar
• [Wien] error in parallel lapw2 BUSHRA SABIR
  • Re: [Wien] error in parallel lapw2 tran
  • Re: [Wien] error in parallel lapw2 Gavin Abo
  • Re: [Wien] error in parallel lapw2 Dr. K. C. Bhamu
  • Re: [Wien] error in parallel lapw2 Gavin Abo
• [Wien] creating a supercell shaymlal dayananda
  • Re: [Wien] creating a supercell Laurence Marks
  • Re: [Wien] creating a supercell shaymlal dayananda
  • Re: [Wien] creating a supercell Laurence Marks
  • Re: [Wien] creating a supercell shaymlal dayananda
• [Wien] Postdoctoral position (with some DFT) Laurence Marks
• [Wien] Possible technical error in telnes Laurence Marks
  • Re: [Wien] Possible technical error in telnes Peter Blaha
  • Re: [Wien] Possible technical error in telnes Laurence Marks
• [Wien] OpenMP parallelization in lapw0 Pavel Ondračka
• [Wien] question about submitting job to the queue shaymlal dayananda
  • Re: [Wien] question about submitting job to the queue Gavin Abo
• [Wien] Procedure or steps to calculate phonon S quyoom Seh
  • Re: [Wien] Procedure or steps to calculate phonon Gavin Abo
• [Wien] How to obtain ELNES simulation results consistent with experiments ? ??????
  • [Wien] How to obtain ELNES simulation results consistent with experiments ? ??????
  • Re: [Wien] How to obtain ELNES simulation results consistent with experiments ? Laurence Marks
  • [Wien] How to obtain ELNES simulation results consistent with experiments ? ??????
• [Wien] The new method of optimizing the internal parameter karima Physique
  • Re: [Wien] The new method of optimizing the internal parameter Laurence Marks
  • Re: [Wien] The new method of optimizing the internal parameter karima Physique
  • Re: [Wien] The new method of optimizing the internal parameter Laurence Marks
  • Re: [Wien] The new method of optimizing the internal parameter karima Physique
• [Wien] [SPAM?] How to obtain ELNES simulation results consistent with experiments ? yfding
  • Re: [Wien] [SPAM?] How to obtain ELNES simulation results consistent with experiments ? Peter Blaha
  • Re: [Wien] [SPAM?] How to obtain ELNES simulation results consistent with experiments ? Laurence Marks
• [Wien] possible bug in orb Kateryna Foyevtsova
  • Re: [Wien] possible bug in orb Peter Blaha
• [Wien] character plot, crystallography related and min_lapw Lawal Mohammed
  • Re: [Wien] character plot, crystallography related and min_lapw Gavin Abo
  • Re: [Wien] character plot, crystallography related and min_lapw Gavin Abo
  • Re: [Wien] character plot, crystallography related and min_lapw Lawal Mohammed
  • Re: [Wien] character plot, crystallography related and min_lapw Peter Blaha
  • Re: [Wien] character plot, crystallography related and min_lapw Lawal Mohammed
  • Re: [Wien] character plot, crystallography related and min_lapw Laurence Marks
  • Re: [Wien] character plot, crystallography related and min_lapw Lawal Mohammed
• [Wien] The question about the calculation with the magnetic field 李艳丽
  • Re: [Wien] The question about the calculation with the magnetic field pieper
• [Wien] post doc position at Arizona State Univ. Peter Blaha
• [Wien] How to edit case.dmatup/dn files for desired spin magnetic moment of atoms? Dinesh Yadav
  • Re: [Wien] How to edit case.dmatup/dn files for desired spin magnetic moment of atoms? Laurence Marks
  • Re: [Wien] How to edit case.dmatup/dn files for desired spin magnetic moment of atoms? Peter Blaha
• [Wien] eigenstates issue for -SO calculations Dr. K. C. Bhamu
• [Wien] Segmentation Fault after CORE END Eric Kenney
  • Re: [Wien] Segmentation Fault after CORE END Laurence Marks
  • Re: [Wien] Segmentation Fault after CORE END Gavin Abo
  • Re: [Wien] Segmentation Fault after CORE END Eric Kenney
  • Re: [Wien] Segmentation Fault after CORE END Laurence Marks
• [Wien] HOMO-LUMO chin Sabsu
  • Re: [Wien] HOMO-LUMO Peter Blaha
• [Wien] Minor bug in mixer Laurence Marks
• [Wien] updating Wien2k Luc Fruchter
  • Re: [Wien] updating Wien2k Peter Blaha
• [Wien] Regarding structure convergence sandeep Kumar
  • Re: [Wien] Regarding structure convergence Peter Blaha
  • Re: [Wien] Regarding structure convergence sandeep Kumar
• [Wien] E Subhasis Panda
  • Re: [Wien] E Gavin Abo
• [Wien] nlvdw crash with wirn2k_18.2 Dr. K. C. Bhamu
  • Re: [Wien] nlvdw crash with wirn2k_18.2 Dr. K. C. Bhamu
  • Re: [Wien] nlvdw crash with wirn2k_18.2 tran
  • Re: [Wien] nlvdw crash with wirn2k_18.2 Dr. K. C. Bhamu
  • Re: [Wien] nlvdw crash with wirn2k_18.2 Gavin Abo
• [Wien] fail to install Wien2k 18 Chi Ho Wong
  • Re: [Wien] fail to install Wien2k 18 Gavin Abo
• [Wien] Req. info. about case.inso for BiFeO3 Dr. K. Balamurugan
  • Re: [Wien] Req. info. about case.inso for BiFeO3 Peter Blaha
  • Re: [Wien] Req. info. about case.inso for BiFeO3 Dr. K. Balamurugan
  • Re: [Wien] Req. info. about case.inso for BiFeO3 Gavin Abo
  • Re: [Wien] Req. info. about case.inso for BiFeO3 Dr. K. Balamurugan
• [Wien] Anyone experienced with openmp? Laurence Marks
• [Wien] Surface adsorption Riyajul Islam
  • Re: [Wien] Surface adsorption Riyajul Islam
  • Re: [Wien] Surface adsorption Laurence Marks
  • Re: [Wien] Surface adsorption Riyajul Islam
  • Re: [Wien] Surface adsorption Laurence Marks
  • Re: [Wien] Surface adsorption Laurence Marks
  • Re: [Wien] Surface adsorption Riyajul Islam
• [Wien] [WIEN] wn-readbakgen.f for XCrySDen Ulrich Wedig
  • [Wien] [WIEN] wn-readbakgen.f for XCrySDen Ulrich Wedig
• [Wien] High-spin, Low-spin calculations. Dinesh Yadav
  • Re: [Wien] High-spin, Low-spin calculations. Gavin Abo
  • Re: [Wien] High-spin, Low-spin calculations. Dinesh Yadav
  • Re: [Wien] High-spin, Low-spin calculations. Gavin Abo
  • Re: [Wien] High-spin, Low-spin calculations. Dinesh Yadav
  • Re: [Wien] High-spin, Low-spin calculations. Dinesh Yadav
  • Re: [Wien] High-spin, Low-spin calculations. Gavin Abo
• Re: [Wien] Three questions pluto
  • Re: [Wien] Three questions Peter Blaha
• [Wien] Regarding Local environments of individual atom in a structure sandeep Kumar
  • Re: [Wien] Regarding Local environments of individual atom in a structure pieper
• [Wien] Bug (of unclear origin) in init_lapw Laurence Marks
• Re: [Wien] Error during TB-mbj potential SCF cycle tran
• Re: [Wien] Welcome to the "Wien" mailing list Chi Ho Wong
  • Re: [Wien] Welcome to the "Wien" mailing list Gavin Abo
  • Re: [Wien] Welcome to the "Wien" mailing list Gavin Abo
• [Wien] Accurate calculation of small band gaps 薄祥
  • Re: [Wien] Accurate calculation of small band gaps tran
• [Wien] The parameters to obtain an accurate small gap 薄祥
  • Re: [Wien] The parameters to obtain an accurate small gap Xavier Rocquefelte
• [Wien] Depositing atom positions Laurence Marks
• [Wien] configuring parallel options using ssh Luc Fruchter

• Earlier messages