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• [Wien] Problem compiling wien2k using oneAPI 2024 ifort negev HPC
  • Re: [Wien] Problem compiling wien2k using oneAPI 2024 ifort Peter Blaha
• [Wien] This is regarding the calculation of z2 topological invariant using wcc.py/berrypi module Burhan Ahmed
• [Wien] compilation of libxc Lyudmila Dobysheva via Wien
  • Re: [Wien] compilation of libxc Gavin Abo
• [Wien] wien2k Peter Blaha
• [Wien] SCAN Lyudmila Dobysheva via Wien
  • Re: [Wien] SCAN Peter Blaha
• [Wien] ELPA Arthur H. Edwards
  • Re: [Wien] ELPA Laurence Marks
  • Re: [Wien] ELPA Peter Blaha
  • Re: [Wien] ELPA Arthur H. Edwards
  • Re: [Wien] ELPA Laurence Marks
  • Re: [Wien] ELPA Peter Blaha
  • [Wien] Order of equivalent positions in case.struct pluto via Wien
  • Re: [Wien] Order of equivalent positions in case.struct Peter Blaha
  • Re: [Wien] Order of equivalent positions in case.struct Fecher, Gerhard
  • Re: [Wien] Order of equivalent positions in case.struct pluto via Wien
  • Re: [Wien] Order of equivalent positions in case.struct Laurence Marks
• Re: [Wien] elastic canstant morteza jamal via Wien
• [Wien] Fermi contact hyperfine field contribution in WIEN2k Wanderson Lobato Ferreira via Wien
  • Re: [Wien] Fermi contact hyperfine field contribution in WIEN2k Peter Blaha
• [Wien] Query regarding case.mommat2 file VIVEK PANDEY
  • Re: [Wien] Query regarding case.mommat2 file Peter Blaha
• [Wien] New Version: WIEN2k_24.1 Peter Blaha
• [Wien] Same struct file converges for 3 conditions but not in the 4th condition. FAQ and Email archives are not helping. Pranjal Nandi
  • Re: [Wien] Same struct file converges for 3 conditions but not in the 4th condition. FAQ and Email archives are not helping. Lyudmila Dobysheva via Wien
  • Re: [Wien] Same struct file converges for 3 conditions but not in the 4th condition. FAQ and Email archives are not helping. Peter Blaha
• [Wien] Query regarding elastic constants of SnSe2 shamik chakrabarti
  • Re: [Wien] Query regarding elastic constants of SnSe2 morteza jamal via Wien
  • Re: [Wien] Query regarding elastic constants of SnSe2 morteza jamal via Wien
  • Re: [Wien] Query regarding elastic constants of SnSe2 Fecher, Gerhard
  • Re: [Wien] Query regarding elastic constants of SnSe2 shamik chakrabarti
  • Re: [Wien] Query regarding elastic constants of SnSe2 Fecher, Gerhard
  • Re: [Wien] Query regarding elastic constants of SnSe2 morteza jamal via Wien
  • Re: [Wien] Query regarding elastic constants of SnSe2 shamik chakrabarti
  • Re: [Wien] Query regarding elastic constants of SnSe2 Laurence Marks
  • Re: [Wien] Query regarding elastic constants of SnSe2 shamik chakrabarti
  • Re: [Wien] Query regarding elastic constants of SnSe2 Fecher, Gerhard
  • Re: [Wien] Query regarding elastic constants of SnSe2 shamik chakrabarti
  • Re: [Wien] Query regarding elastic constants of SnSe2 Fecher, Gerhard
  • Re: [Wien] Query regarding elastic constants of SnSe2 shamik chakrabarti
  • Re: [Wien] Query regarding elastic constants of SnSe2 morteza jamal via Wien
  • Re: [Wien] Query regarding elastic constants of SnSe2 Fecher, Gerhard
  • Re: [Wien] Query regarding elastic constants of SnSe2 Pranjal Nandi
  • Re: [Wien] Query regarding elastic constants of SnSe2 Pranjal Nandi
  • Re: [Wien] Query regarding elastic constants of SnSe2 morteza jamal via Wien
• [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
  • Re: [Wien] Requesting help regarding WSHIFT parameter. Guidebook is not helping much. Pranjal Nandi
• [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

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