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[Wien] Syntax error: Bad fd number
Tomohiko Tasaka
Re: [Wien] Syntax error: Bad fd number
Peter Blaha
Re: [Wien] Syntax error: Bad fd number
Tomohiko Tasaka
[Wien] SOC+sp problems
Ruoshi Jiang
Re: [Wien] SOC+sp problems
Peter Blaha
Re: [Wien] Problems of the query and convergence test about MAE calculation
Peter Blaha
[Wien] Missing packages
delamora
Re: [Wien] Missing packages
Gavin Abo
Re: [Wien] Missing packages
delamora
[Wien] Problem with sbatch job
Neeraj Kulhari
Re: [Wien] Problem with sbatch job
Neeraj Kulhari
[Wien] Energy comparison
delamora
Re: [Wien] Energy comparison
Peter Blaha
[Wien] Confusion about monoclinic lattice
shamik chakrabarti
Re: [Wien] Confusion about monoclinic lattice
shamik chakrabarti
[Wien] No inversion symmetry in magnetic case?
Ruoshi Jiang
Re: [Wien] No inversion symmetry in magnetic case?
Peter Blaha
[Wien] Energy difference comparison of Win2k with GPAW calculation
Gargee Bhattacharyya
Re: [Wien] Energy difference comparison of Win2k with GPAW calculation
Laurence Marks
Re: [Wien] Energy difference comparison of Win2k with GPAW calculation
Gargee Bhattacharyya
Re: [Wien] Energy difference comparison of Win2k with GPAW calculation
Peter Blaha
Re: [Wien] Energy difference comparison of Win2k with GPAW calculation
Laurence Marks
Re: [Wien] Energy difference comparison of Win2k with GPAW calculation
Gargee Bhattacharyya
[Wien] WIEN2k Questions: Volume Optimization and Fermi Surfaces
Tenzin, K.
Re: [Wien] WIEN2k Questions: Volume Optimization and Fermi Surfaces
Gavin Abo
Re: [Wien] WIEN2k Questions: Volume Optimization and Fermi Surfaces
Peter Blaha
[Wien] Bandstructure with SO
delamora
Re: [Wien] Bandstructure with SO
Gavin Abo
Re: [Wien] Bandstructure with SO
delamora
[Wien] NaNs in DOS from TETRA
Falke, Johannes
[Wien] Charged cell versus virtual atom?
Laurence Marks
Re: [Wien] Charged cell versus virtual atom?
Rubel, Oleg
Re: [Wien] Charged cell versus virtual atom?
Fecher, Gerhard
Re: [Wien] Charged cell versus virtual atom?
Laurence Marks
Re: [Wien] Charged cell versus virtual atom?
Rubel, Oleg
Re: [Wien] Charged cell versus virtual atom?
Peter Blaha
[Wien] Related to HSE06 calculation for LiC6
shamik chakrabarti
[Wien] LDA+U (on p orbital)?
Ruoshi Jiang
Re: [Wien] LDA+U (on p orbital)?
Peter Blaha
[Wien] Extracting wave functions
Amit Chauhan ph17d008
Re: [Wien] Extracting wave functions
Peter Blaha
Re: [Wien] Extracting wave functions
Amit Chauhan ph17d008
Re: [Wien] Extracting wave functions
Peter Blaha
[Wien] Umklapp with plasmons
Laurence Marks
[Wien] continuing: 'LAPW2' - semicore band-ranges too large, ghostbands ?
shamik chakrabarti
Re: [Wien] continuing: 'LAPW2' - semicore band-ranges too large, ghostbands ?
shamik chakrabarti
Re: [Wien] continuing: 'LAPW2' - semicore band-ranges too large, ghostbands ?
shamik chakrabarti
[Wien] 'LAPW2' - semicore band-ranges too large, ghostbands ?
shamik chakrabarti
Re: [Wien] 'LAPW2' - semicore band-ranges too large, ghostbands ?
pboulet
[Wien] Potential bug in WIEN2k 21.1 - read_vorb_files
Joseph Prentice
Re: [Wien] Potential bug in WIEN2k 21.1 - read_vorb_files
Peter Blaha
[Wien] MPI Error while running lapw0_mpi
venky ch
Re: [Wien] MPI Error while running lapw0_mpi
Laurence Marks
Re: [Wien] MPI Error while running lapw0_mpi
venky ch
Re: [Wien] MPI Error while running lapw0_mpi
Peter Blaha
Re: [Wien] MPI Error while running lapw0_mpi
Laurence Marks
Re: [Wien] MPI Error while running lapw0_mpi
Peter Blaha
[Wien] Trigonal LAO StructGen problem
Luigi Maduro - TNW
Re: [Wien] Trigonal LAO StructGen problem
Peter Blaha
[Wien] Fwd: Problems of GGA+U calculation
Peter Blaha
[Wien] FFTW3
Arthur H. Edwards
Re: [Wien] FFTW3
Peter Blaha
[Wien] optimize_abc continuation run
pboulet
Re: [Wien] optimize_abc continuation run
Peter Blaha
Re: [Wien] optimize_abc continuation run
pboulet
Re: [Wien] optimize_abc continuation run
pboulet
Re: [Wien] optimize_abc continuation run
Peter Blaha
[Wien] orb -up / orb -dn status is not coming during SCF
shamik chakrabarti
Re: [Wien] orb -up / orb -dn status is not coming during SCF
Laurence Marks
Re: [Wien] orb -up / orb -dn status is not coming during SCF
Gavin Abo
Re: [Wien] orb -up / orb -dn status is not coming during SCF
shamik chakrabarti
[Wien] A basic question regarding using GGA+U approach
shamik chakrabarti
Re: [Wien] A basic question regarding using GGA+U approach
shamik chakrabarti
Re: [Wien] A basic question regarding using GGA+U approach
Tran, Fabien
Re: [Wien] A basic question regarding using GGA+U approach
Laurence Marks
Re: [Wien] A basic question regarding using GGA+U approach
shamik chakrabarti
Re: [Wien] A basic question regarding using GGA+U approach
Peter Blaha
Re: [Wien] A basic question regarding using GGA+U approach
xavier rocquefelte
Re: [Wien] A basic question regarding using GGA+U approach
Tran, Fabien
Re: [Wien] A basic question regarding using GGA+U approach
shamik chakrabarti
Re: [Wien] How much computer CPU usage will be required for say a 60 atom model to run. So we want CPU requirements versus the number of atoms for Wein2k
Peter Blaha
[Wien] Installing Wien2k_21 on Snellius, Dutch HPC
Tenzin, K.
Re: [Wien] Installing Wien2k_21 on Snellius, Dutch HPC
Gavin Abo
[Wien] Oxidation state of an element in a compound
shamik chakrabarti
[Wien] FINDLOC issue with latest version of Wien2k with fortran v.15
Dr. K. C. Bhamu
Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15
Dr. K. C. Bhamu
Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15
Peter Blaha
Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15
Dr. K. C. Bhamu
Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15
Peter Blaha
Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15
Dr. K. C. Bhamu
Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15
Dr. K. C. Bhamu
Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15
Gavin Abo
Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15
Dr. K. C. Bhamu
Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15
Gavin Abo
Re: [Wien] FINDLOC issue with latest version of Wien2k with fortran v.15
Dr. K. C. Bhamu
[Wien] Non-self consistent energy (not just W2k)
Laurence Marks
Re: [Wien] Non-self consistent energy (not just W2k)
Peter Blaha
Re: [Wien] Non-self consistent energy (not just W2k)
Dr. K. C. Bhamu
Re: [Wien] Non-self consistent energy (not just W2k)
Laurence Marks
Re: [Wien] Non-self consistent energy (not just W2k)
Tran, Fabien
Re: [Wien] Non-self consistent energy (not just W2k)
Dr. K. C. Bhamu
Re: [Wien] Non-self consistent energy (not just W2k)
Dr. K. C. Bhamu
Re: [Wien] Non-self consistent energy (not just W2k)
Fecher, Gerhard
Re: [Wien] Non-self consistent energy (not just W2k)
Laurence Marks
[Wien] Instalation error
delamora
Re: [Wien] Instalation error
Gavin Abo
Re: [Wien] Instalation error
delamora
[Wien] w2web
delamora
[Wien] Query about getting converged solution using PRATT
shamik chakrabarti
Re: [Wien] Query about getting converged solution using PRATT
Laurence Marks
Re: [Wien] Query about getting converged solution using PRATT
shamik chakrabarti
Re: [Wien] Query about getting converged solution using PRATT
Peter Blaha
Re: [Wien] Query about getting converged solution using PRATT
shamik chakrabarti
Re: [Wien] Query about getting converged solution using PRATT
Peter Blaha
Re: [Wien] Query about getting converged solution using PRATT
shamik chakrabarti
[Wien] Continuing: Converging full hybrid calculation
shamik chakrabarti
Re: [Wien] Continuing: Converging full hybrid calculation
Peter Blaha
Re: [Wien] Continuing: Converging full hybrid calculation
shamik chakrabarti
[Wien] Converged solution with PRATT
shamik chakrabarti
Re: [Wien] Converged solution with PRATT
Peter Blaha
Re: [Wien] Converged solution with PRATT
shamik chakrabarti
[Wien] amorphous binary rare-earth transition metal alloys
sherif Yehia
Re: [Wien] amorphous binary rare-earth transition metal alloys
Gavin Abo
Re: [Wien] amorphous binary rare-earth transition metal alloys
Rubel, Oleg
[Wien] amorphous binary rare-earth transition metal alloys
sherif Yehia
[Wien] Converging full hybrid calculation
shamik chakrabarti
Re: [Wien] Converging full hybrid calculation
Tran, Fabien
Re: [Wien] Converging full hybrid calculation
shamik chakrabarti
Re: [Wien] Converging full hybrid calculation
shamik chakrabarti
Re: [Wien] Converging full hybrid calculation
Peter Blaha
Re: [Wien] Converging full hybrid calculation
shamik chakrabarti
Re: [Wien] Converging full hybrid calculation
shamik chakrabarti
Re: [Wien] Converging full hybrid calculation
Tran, Fabien
Re: [Wien] Converging full hybrid calculation
shamik chakrabarti
Re: [Wien] Converging full hybrid calculation
Tran, Fabien
[Wien] compile error after applying patches_w2k_ver21.1
Ashwani Kumar
Re: [Wien] compile error after applying patches_w2k_ver21.1
Gavin Abo
Re: [Wien] compile error after applying patches_w2k_ver21.1
Ashwani Kumar
Re: [Wien] compile error after applying patches_w2k_ver21.1
Laurence Marks
Re: [Wien] compile error after applying patches_w2k_ver21.1
Gavin Abo
[Wien] Is MBJ applicable for half metals?
shamik chakrabarti
Re: [Wien] Is MBJ applicable for half metals?
Tran, Fabien
Re: [Wien] Is MBJ applicable for half metals?
shamik chakrabarti
[Wien] Oscillating convergence
shamik chakrabarti
Re: [Wien] Oscillating convergence
Peter Blaha
Re: [Wien] Oscillating convergence
shamik chakrabarti
Re: [Wien] Oscillating convergence
Peter Blaha
Re: [Wien] Oscillating convergence
shamik chakrabarti
Re: [Wien] Oscillating convergence
shamik chakrabarti
Re: [Wien] Oscillating convergence
Tran, Fabien
Re: [Wien] Oscillating convergence
shamik chakrabarti
Re: [Wien] Oscillating convergence
shamik chakrabarti
Re: [Wien] Oscillating convergence
Tran, Fabien
[Wien] Problem with fold2Bloch in real calculations
Véronique BROUET
Re: [Wien] Problem with fold2Bloch in real calculations
Rubel, Oleg
[Wien] Problem with fold2Bloch in real calculations
Véronique BROUET
Re: [Wien] Problem with fold2Bloch in real calculations
Rubel, Oleg
Re: [Wien] Problem with fold2Bloch in real calculations
Rubel, Oleg
Re: [Wien] Problem with fold2Bloch in real calculations
Véronique BROUET
Re: [Wien] Problem with fold2Bloch in real calculations
Rubel, Oleg
Re: [Wien] Problem with fold2Bloch in real calculations
Véronique BROUET
[Wien] fold2bloch: unfolded band-structure plot have addition bands
Asif Ali
Re: [Wien] fold2bloch: unfolded band-structure plot have addition bands
Rubel, Oleg
Re: [Wien] fold2bloch: unfolded band-structure plot have addition bands
Asif Ali
Re: [Wien] fold2bloch: unfolded band-structure plot have addition bands
Peter Blaha
Re: [Wien] fold2bloch: unfolded band-structure plot have addition bands
Asif Ali
Re: [Wien] fold2bloch: unfolded band-structure plot have addition bands
Rubel, Oleg
[Wien] Non-degenerate dxy, dyz and dxz PDOS in cubic perovskite
Asif Ali
Re: [Wien] Non-degenerate dxy, dyz and dxz PDOS in cubic perovskite
Peter Blaha
Re: [Wien] Non-degenerate dxy, dyz and dxz PDOS in cubic perovskite
Asif Ali
[Wien] qtl-cfp
reyhaneh ebrahimi
Re: [Wien] qtl-cfp
Fecher, Gerhard
Re: [Wien] qtl-cfp
Tran, Fabien
[Wien] Mixer probelem
Igor I Mazin
Re: [Wien] Mixer probelem
Laurence Marks
Re: [Wien] Mixer probelem
Peter Blaha
Re: [Wien] Mixer probelem
Gavin Abo
Re: [Wien] Mixer probelem
Gavin Abo
[Wien] problems installing 21.1
Igor I Mazin
Re: [Wien] problems installing 21.1
Gavin Abo
[Wien] W2kinit_tmp_.F memory limit
Igor I Mazin
Re: [Wien] W2kinit_tmp_.F memory limit
Laurence Marks
Re: [Wien] W2kinit_tmp_.F memory limit
Peter Blaha
[Wien] error in parallel calculations
SANDEEP ARORA
Re: [Wien] error in parallel calculations
Gavin Abo
Re: [Wien] error in parallel calculations
SANDEEP ARORA
Re: [Wien] error in parallel calculations
Gavin Abo
Re: [Wien] error in parallel calculations
SANDEEP ARORA
Re: [Wien] error in parallel calculations
Gavin Abo
[Wien] Could not find E-Bottom in LAPW1
shamik chakrabarti
[Wien] QTL error TELNES
Philippe JONNARD
Re: [Wien] QTL error TELNES
Peter Blaha
Re: [Wien] QTL error TELNES
David Holec
[Wien] mstar: Error: dM is not finite
Dr. K. C. Bhamu
Re: [Wien] mstar: Error: dM is not finite
Gavin Abo
Re: [Wien] mstar: Error: dM is not finite
Laurence Marks
Re: [Wien] mstar: Error: dM is not finite
Rubel, Oleg
Re: [Wien] mstar: Error: dM is not finite
Dr. K. C. Bhamu
Re: [Wien] mstar: Error: dM is not finite
Dr. K. C. Bhamu
Re: [Wien] mstar: Error: dM is not finite
Rubel, Oleg
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