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[Wien] GAP is not found in case.scf
Burhan Ahmed
Re: [Wien] GAP is not found in case.scf
Fecher, Gerhard
Re: [Wien] GAP is not found in case.scf
Burhan Ahmed
Re: [Wien] GAP is not found in case.scf
Laurence Marks
Re: [Wien] GAP is not found in case.scf
Burhan Ahmed
Re: [Wien] GAP is not found in case.scf
Laurence Marks
Re: [Wien] GAP is not found in case.scf
Burhan Ahmed
[Wien] intel oneapi 2024.2 ifx
Lyudmila Dobysheva via Wien
[Wien] Requesting help regarding WSHIFT parameter. Guidebook is not helping much.
Pranjal Nandi
Re: [Wien] Requesting help regarding WSHIFT parameter. Guidebook is not helping much.
Pranjal Nandi
Re: [Wien] Requesting help regarding WSHIFT parameter. Guidebook is not helping much.
Peter Blaha
[Wien] Unusual behaviour observed in the momentum matrix elements calculation
VIVEK PANDEY
[Wien] RKmax in Wien2k NCM
Fecher, Gerhard
Re: [Wien] RKmax in Wien2k NCM
Gavin Abo
[Wien] IRelast creates incorrect structure file
Nestoklon Mikhail
Re: [Wien] IRelast creates incorrect structure file
morteza jamal via Wien
Re: [Wien] IRelast creates incorrect structure file
morteza jamal via Wien
Re: [Wien] IRelast creates incorrect structure file
Nestoklon Mikhail
[Wien] Can I reduce size of vector files in band calculation
pluto via Wien
Re: [Wien] Can I reduce size of vector files in band calculation
Peter Blaha
[Wien] 4f multiplet
pluto via Wien
Re: [Wien] 4f multiplet
Laurence Marks
Re: [Wien] 4f multiplet
Peter Blaha
Re: [Wien] 4f multiplet
pluto via Wien
Re: [Wien] 4f multiplet
Lee, Yongbin [A LAB] via Wien
Re: [Wien] 4f multiplet
Lee, Yongbin [A LAB] via Wien
Re: [Wien] 4f multiplet
pluto via Wien
Re: [Wien] 4f multiplet
Peter Blaha
Re: [Wien] 4f multiplet
pluto via Wien
[Wien] PDOS calculation for slab
Burhan Ahmed
Re: [Wien] PDOS calculation for slab
Peter Blaha
[Wien] HELO/HDLO crashing after including multiple LOs. Please help.
Pranjal Nandi
Re: [Wien] HELO/HDLO crashing after including multiple LOs. Please help.
Peter Blaha
Re: [Wien] HELO/HDLO crashing after including multiple LOs. Please help.
Pranjal Nandi
[Wien] lapw0 stuck/drained with seemingly no error message upon launching SCF
Yichen Zhang
Re: [Wien] lapw0 stuck/drained with seemingly no error message upon launching SCF
Peter Blaha
Re: [Wien] lapw0 stuck/drained with seemingly no error message upon launching SCF
Yichen Zhang
Re: [Wien] lapw0 stuck/drained with seemingly no error message upon launching SCF
Peter Blaha
Re: [Wien] lapw0 stuck/drained with seemingly no error message upon launching SCF
Yichen Zhang
Re: [Wien] lapw0 stuck/drained with seemingly no error message upon launching SCF
Peter Blaha
Re: [Wien] lapw0 stuck/drained with seemingly no error message upon launching SCF
Yichen Zhang
Re: [Wien] lapw0 stuck/drained with seemingly no error message upon launching SCF
Laurence Marks
Re: [Wien] lapw0 stuck/drained with seemingly no error message upon launching SCF
Yichen Zhang
Re: [Wien] lapw0 stuck/drained with seemingly no error message upon launching SCF
Peter Blaha
Re: [Wien] lapw0 stuck/drained with seemingly no error message upon launching SCF
Gavin Abo
Re: [Wien] lapw0 stuck/drained with seemingly no error message upon launching SCF
Yichen Zhang
Re: [Wien] lapw0 stuck/drained with seemingly no error message upon launching SCF
Yichen Zhang
Re: [Wien] lapw0 stuck/drained with seemingly no error message upon launching SCF
Yichen Zhang
Re: [Wien] lapw0 stuck/drained with seemingly no error message upon launching SCF
Yichen Zhang
Re: [Wien] lapw0 stuck/drained with seemingly no error message upon launching SCF
Laurence Marks
Re: [Wien] lapw0 stuck/drained with seemingly no error message upon launching SCF
Peter Blaha
Re: [Wien] lapw0 stuck/drained with seemingly no error message upon launching SCF
Yichen Zhang
Re: [Wien] lapw0 stuck/drained with seemingly no error message upon launching SCF
pluto via Wien
Re: [Wien] lapw0 stuck/drained with seemingly no error message upon launching SCF
Yichen Zhang
[Wien] Unable to get ELNES of Xe single atom using TELNES3 pack. Any help would be appreciated.
Pranjal Nandi
[Wien] Enquiry: Unit of momentum values in case.mommat2 file.
VIVEK PANDEY
Re: [Wien] Enquiry: Unit of momentum values in case.mommat2 file.
Rubel, Oleg
Re: [Wien] Enquiry: Unit of momentum values in case.mommat2 file.
VIVEK PANDEY
[Wien] MPI Parallelisation confusion.
Pranjal Nandi
Re: [Wien] MPI Parallelisation confusion.
Gavin Abo
[Wien] Confused between TELNES or OPTICS for EELS simulation of Xe atoms.
Pranjal Nandi
Re: [Wien] Confused between TELNES or OPTICS for EELS simulation of Xe atoms.
Fecher, Gerhard
Re: [Wien] Confused between TELNES or OPTICS for EELS simulation of Xe atoms.
Laurence Marks
Re: [Wien] Confused between TELNES or OPTICS for EELS simulation of Xe atoms.
Pranjal Nandi
Re: [Wien] Confused between TELNES or OPTICS for EELS simulation of Xe atoms.
Laurence Marks
[Wien] slurm script
pluto via Wien
Re: [Wien] slurm script
Peter Blaha
Re: [Wien] slurm script
pluto via Wien
Re: [Wien] slurm script
Peter Blaha
[Wien] Re if : Expression Syntax. New installation in supercomputer. Need help.
Pranjal Nandi
Re: [Wien] Re if : Expression Syntax. New installation in supercomputer. Need help.
Laurence Marks
Re: [Wien] Re if : Expression Syntax. New installation in supercomputer. Need help.
Pranjal Nandi
Re: [Wien] Re if : Expression Syntax. New installation in supercomputer. Need help.
Laurence Marks
Re: [Wien] Re if : Expression Syntax. New installation in supercomputer. Need help.
Pranjal Nandi
Re: [Wien] Re if : Expression Syntax. New installation in supercomputer. Need help.
Peter Blaha
Re: [Wien] Re if : Expression Syntax. New installation in supercomputer. Need help.
Pranjal Nandi
Re: [Wien] Re if : Expression Syntax. New installation in supercomputer. Need help.
Peter Blaha
Re: [Wien] Re if : Expression Syntax. New installation in supercomputer. Need help.
Laurence Marks
Re: [Wien] Re if : Expression Syntax. New installation in supercomputer. Need help.
Pranjal Nandi
Re: [Wien] Re if : Expression Syntax. New installation in supercomputer. Need help.
Peter Blaha
Re: [Wien] Re if : Expression Syntax. New installation in supercomputer. Need help.
Pranjal Nandi
[Wien] if : Expression Syntax. New installation in supercomputer. Need help.
Pranjal Nandi
Re: [Wien] if : Expression Syntax. New installation in supercomputer. Need help.
Laurence Marks
[Wien] Charge leakage too large
Chithra M Mathew
Re: [Wien] Charge leakage too large
Fecher, Gerhard
Re: [Wien] Charge leakage too large
Chithra M Mathew
Re: [Wien] Charge leakage too large
Fecher, Gerhard
Re: [Wien] Charge leakage too large
Chithra M Mathew
Re: [Wien] Charge leakage too large
Peter Blaha
Re: [Wien] Charge leakage too large
Chithra M Mathew
Re: [Wien] Charge leakage too large
Burhan Ahmed
Re: [Wien] Charge leakage too large
Chithra M Mathew
Re: [Wien] Charge leakage too large
Peter Blaha
Re: [Wien] Charge leakage too large
Chithra M Mathew
Re: [Wien] Charge leakage too large
Fecher, Gerhard
Re: [Wien] Charge leakage too large
Chithra M Mathew
Re: [Wien] Charge leakage too large
Gavin Abo
Re: [Wien] Charge leakage too large
Chithra M Mathew
Re: [Wien] Charge leakage too large
Fecher, Gerhard
Re: [Wien] Charge leakage too large
Fecher, Gerhard
Re: [Wien] Charge leakage too large
Chithra M Mathew
Re: [Wien] Charge leakage too large
Fecher, Gerhard
Re: [Wien] Charge leakage too large
Chithra M Mathew
Re: [Wien] Charge leakage too large
Chithra M Mathew
[Wien] Calculation fo difference of Fermi energies between tantalum and mercury telluride
Amlan Ray via Wien
Re: [Wien] Calculation fo difference of Fermi energies between tantalum and mercury telluride
Peter Blaha
[Wien] How to do charged system calculation in WIEN2K.
Pranjal Nandi
Re: [Wien] How to do charged system calculation in WIEN2K.
Pranjal Nandi
[Wien] Spin units
Straus, Daniel B
Re: [Wien] Spin units
Peter Blaha
[Wien] Resuming failed/stopped x lapw1 -band
Straus, Daniel B
Re: [Wien] Resuming failed/stopped x lapw1 -band
Peter Blaha
[Wien] issue with balance: keyword in .machines
Straus, Daniel B
Re: [Wien] issue with balance: keyword in .machines
Peter Blaha
[Wien] WIen2k install using Oneapi
夏宇阳
Re: [Wien] WIen2k install using Oneapi
Nestoklon Mikhail
Re: [Wien] WIen2k install using Oneapi
夏宇阳
Re: [Wien] WIen2k install using Oneapi
Nestoklon Mikhail
Re: [Wien] WIen2k install using Oneapi
夏宇阳
Re: [Wien] WIen2k install using Oneapi
Michael Fechtelkord via Wien
Re: [Wien] WIen2k install using Oneapi
夏宇阳
Re: [Wien] WIen2k install using Oneapi
Peter Blaha
Re: [Wien] WIen2k install using Oneapi
夏宇阳
Re: [Wien] WIen2k install using Oneapi
Michael Fechtelkord via Wien
Re: [Wien] WIen2k install using Oneapi
Michael Fechtelkord via Wien
[Wien] Doubt regarding the inter-band velocity term from the OPTIC module.
VIVEK PANDEY
Re: [Wien] Doubt regarding the inter-band velocity term from the OPTIC module.
Nestoklon Mikhail
Re: [Wien] Doubt regarding the inter-band velocity term from the OPTIC module.
VIVEK PANDEY
[Wien] ERROR Iin using LDA
夏宇阳
Re: [Wien] ERROR Iin using LDA
Gavin Abo
Re: [Wien] ERROR Iin using LDA
Peter Blaha
[Wien] 回复: ERROR Iin using LDA
harri...@sjtu.edu.cn
[Wien] Fermi Energy Calculation using WIEN2k
Amlan Ray via Wien
[Wien] RAM use during band structure calculation
pluto via Wien
[Wien] FERMI' - INTEGRATION FAILED.
shamik chakrabarti
Re: [Wien] FERMI' - INTEGRATION FAILED.
shamik chakrabarti
[Wien] DOS with SOC
Gary Amini
Re: [Wien] [EXTERNAL] DOS with SOC
Zhu, Jianxin via Wien
Re: [Wien] DOS with SOC
Karel Vyborny
[Wien] mixer error in lmbj calculations
Nestoklon Mikhail
Re: [Wien] mixer error in lmbj calculations
Peter Blaha
Re: [Wien] mixer error in lmbj calculations
Nestoklon Mikhail
[Wien] Mysterious errors parallel jobs
Straus, Daniel B
Re: [Wien] Mysterious errors parallel jobs
Peter Blaha
Re: [Wien] Mysterious errors parallel jobs
Lyudmila Dobysheva via Wien
[Wien] [WIEN2k] abort of CPU core parallel jobs in NMR calculations of the current
Michael Fechtelkord via Wien
Re: [Wien] [WIEN2k] abort of CPU core parallel jobs in NMR calculations of the current
Peter Blaha
Re: [Wien] [WIEN2k] abort of CPU core parallel jobs in NMR calculations of the current
Michael Fechtelkord via Wien
Re: [Wien] [WIEN2k] abort of CPU core parallel jobs in NMR calculations of the current
Peter Blaha
Re: [Wien] [WIEN2k] abort of CPU core parallel jobs in NMR calculations of the current
Michael Fechtelkord via Wien
Re: [Wien] [WIEN2k] abort of CPU core parallel jobs in NMR calculations of the current
Michael Fechtelkord via Wien
Re: [Wien] [WIEN2k] abort of CPU core parallel jobs in NMR calculations of the current
Peter Blaha
Re: [Wien] [WIEN2k] abort of CPU core parallel jobs in NMR calculations of the current
Michael Fechtelkord via Wien
Re: [Wien] [WIEN2k] abort of CPU core parallel jobs in NMR calculations of the current
Michael Fechtelkord via Wien
Re: [Wien] [WIEN2k] abort of CPU core parallel jobs in NMR calculations of the current
Laurence Marks
Re: [Wien] [WIEN2k] abort of CPU core parallel jobs in NMR calculations of the current
Michael Fechtelkord via Wien
Re: [Wien] [WIEN2k] abort of CPU core parallel jobs in NMR calculations of the current
Michael Fechtelkord via Wien
[Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE
Yakup Boran
Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE
Peter Blaha
Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE
Yakup Boran
Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE
Peter Blaha
Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE
Yakup Boran
Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE
Peter Blaha
Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE
Yakup Boran
Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE
Peter Blaha
Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE
Peter Blaha
Re: [Wien] Spin-orbit coupling effect on band gap energy with LDA and GGA-PBE
Peter Blaha
[Wien] unit of eval in case.in2
shamik chakrabarti
Re: [Wien] unit of eval in case.in2
shamik chakrabarti
Re: [Wien] unit of eval in case.in2
shamik chakrabarti
[Wien] Fwd: unit of eval in case.in2
shamik chakrabarti
Re: [Wien] Fwd: unit of eval in case.in2
Peter Blaha
Re: [Wien] unit of eval in case.in2
Gavin Abo
Re: [Wien] unit of eval in case.in2
shamik chakrabarti
[Wien] Continuing: Non convergence of LiNiO2
shamik chakrabarti
Re: [Wien] Continuing: Non convergence of LiNiO2
shamik chakrabarti
Re: [Wien] Continuing: Non convergence of LiNiO2
shamik chakrabarti
Re: [Wien] Continuing: Non convergence of LiNiO2
shamik chakrabarti
Re: [Wien] Continuing: Non convergence of LiNiO2
Laurence Marks
Re: [Wien] Continuing: Non convergence of LiNiO2
shamik chakrabarti
Re: [Wien] Continuing: Non convergence of LiNiO2
Peter Blaha
Re: [Wien] Continuing: Non convergence of LiNiO2
shamik chakrabarti
[Wien] Is there any format for putting the plasma frequencies? x kram failing despite running joint with switch 4 after 6.
Pranjal Nandi
Re: [Wien] Is there any format for putting the plasma frequencies? x kram failing despite running joint with switch 4 after 6.
Peter Blaha
[Wien] Unable to obtain plasma frequency despite GAP =0.
Pranjal Nandi
Re: [Wien] Unable to obtain plasma frequency despite GAP =0.
Pranjal Nandi
[Wien] Non convergence of LiNiO2
shamik chakrabarti
Re: [Wien] Non convergence of LiNiO2
shamik chakrabarti
Re: [Wien] Non convergence of LiNiO2
Laurence Marks
[Wien] Confusion on starting prec 2 after prec 1 on the same struct file.
Pranjal Nandi
Re: [Wien] Confusion on starting prec 2 after prec 1 on the same struct file.
Mikhail Nestoklon via Wien
Re: [Wien] Confusion on starting prec 2 after prec 1 on the same struct file.
Peter Blaha
[Wien] Installation of Wien2k_23.2
shamik chakrabarti
Re: [Wien] Installation of Wien2k_23.2
Peter Blaha
Re: [Wien] Installation of Wien2k_23.2
shamik chakrabarti
[Wien] Error in IRelast initialization for tetragonal structure | too many arguments
Dr . KISHOR KUMAR डॉ . किशोर कुमार
[Wien] Error in IRelast initialization for tetragonal structure | too many arguments
Dr . KISHOR KUMAR डॉ . किशोर कुमार
Re: [Wien] Error in IRelast initialization for tetragonal structure | too many arguments
Peter Blaha
Re: [Wien] Error in IRelast initialization for tetragonal structure | too many arguments
Dr . KISHOR KUMAR डॉ . किशोर कुमार
Re: [Wien] Error in IRelast initialization for tetragonal structure | too many arguments
morteza jamal via Wien
Earlier messages