Messages by Date
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2023/11/11
Re: [Wien] semicore band ranges too large error: for MoSi2N4
hajar.nejatipoor--- via Wien
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2023/11/11
Re: [Wien] semicore band ranges too large error: for MoSi2N4
Peter Blaha
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2023/11/11
[Wien] semicore band ranges too large error: for MoSi2N4
hajar.nejatipoor--- via Wien
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2023/11/11
Re: [Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)
Peter Blaha
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2023/11/11
Re: [Wien] Speed of cluster nodes
Peter Blaha
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2023/11/11
[Wien] [WIEN2k] forrtl IO error in x_nmr_lapw for Heavy metal structures (TlF3, HgF2)
Michael Fechtelkord via Wien
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2023/11/10
[Wien] Speed of cluster nodes
pluto via Wien
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2023/11/10
Re: [Wien] CuO crash
Peter Blaha
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2023/11/08
[Wien] Request to add my email to the WIEN2k mail list
RAKESH DAS
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2023/11/07
Re: [Wien] DOS energy range
delamora
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2023/11/07
Re: [Wien] Re-converge with smaller Ecut
Peter Blaha
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2023/11/07
[Wien] Re-converge with smaller Ecut
pluto via Wien
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2023/11/07
Re: [Wien] DOS energy range
Peter Blaha
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2023/11/06
[Wien] DOS energy range
delamora
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2023/11/02
Re: [Wien] WIEN2k-3233
Burhan Ahmed
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2023/11/02
Re: [Wien] WIEN2k-3233
Peter Blaha
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2023/11/02
[Wien] WIEN2k-3233
Safae Benyoussef
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2023/10/25
Re: [Wien] init_lapw -nodstart and mBJ
Mikhail Nestoklon via Wien
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2023/10/25
Re: [Wien] init_lapw -nodstart and mBJ
Peter Blaha
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2023/10/25
[Wien] init_lapw -nodstart and mBJ
Mikhail Nestoklon via Wien
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2023/10/23
Re: [Wien] Error in parallel calculation
Victor Zenou
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2023/10/23
Re: [Wien] Error in parallel calculation
Peter Blaha
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2023/10/23
[Wien] Error in parallel calculation
Victor Zenou
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2023/10/14
[Wien] (no subject)
Shalika R. Bhandari
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2023/10/10
[Wien] 27th WIEN2k workshop (application is open)
Peter Blaha
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2023/10/03
Re: [Wien] error in Fermi
shamik chakrabarti
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2023/10/03
Re: [Wien] error in Fermi
Lyudmila Dobysheva via Wien
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2023/10/01
[Wien] error in Fermi
shamik chakrabarti
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2023/09/29
Re: [Wien] elastic
morteza jamal via Wien
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2023/09/27
Re: [Wien] Hubbard calculation
Igor I Mazin
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2023/09/27
Re: [Wien] Hubbard calculation
Peter Blaha
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2023/09/27
[Wien] Hubbard calculation
Murat Aycibin
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2023/09/23
Re: [Wien] Fwd: Fw: Accommodation in Trieste, Italy - April 8 - 19, 2024 - ICTP, Kastler Lecture Hall
Pranjal Nandi
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2023/09/23
[Wien] Fwd: Fw: Accommodation in Trieste, Italy - April 8 - 19, 2024 - ICTP, Kastler Lecture Hall
Peter Blaha
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2023/09/22
Re: [Wien] Columns in Help files
Peter Blaha
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2023/09/21
[Wien] Columns in Help files
Guoping Zhang
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2023/09/20
Re: [Wien] NEC01 charge leakage too large + adding info
Peter Blaha
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2023/09/20
[Wien] NEC01 charge leakage too large + adding info
Changhoon Lee via Wien
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2023/09/19
Re: [Wien] [ERROR: NEC01 charge leakage too large]
Laurence Marks
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2023/09/19
[Wien] [ERROR: NEC01 charge leakage too large]
Changhoon Lee via Wien
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2023/09/18
Re: [Wien] more than 999 inequivalent atoms in case.struct
Tomas Kana
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2023/09/18
Re: [Wien] more than 999 inequivalent atoms in case.struct
Peter Blaha
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2023/09/18
[Wien] more than 999 inequivalent atoms in case.struct
Tomas Kana
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2023/09/16
Re: [Wien] Confusion regarding k points in GGA & subsequent HSE06 calculation
shamik chakrabarti
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2023/09/16
[Wien] Confusion regarding k points in GGA & subsequent HSE06 calculation
shamik chakrabarti
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2023/09/13
Re: [Wien] Terminal closes automatically and the job terminates.
fabien . tran
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2023/09/13
Re: [Wien] band gap for structure with a defect
Natalia Andreeva
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2023/09/13
Re: [Wien] band gap for structure with a defect
Natalia Andreeva
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2023/09/13
Re: [Wien] x nn (init_lapw)
Peter Blaha
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2023/09/13
Re: [Wien] band gap for structure with a defect
Peter Blaha
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2023/09/13
Re: [Wien] Terminal closes automatically and the job terminates.
Peter Blaha
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2023/09/13
Re: [Wien] band gap for structure with a defect
Igor I Mazin
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2023/09/13
Re: [Wien] Terminal closes automatically and the job terminates.
Hamza Bouafia
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2023/09/13
[Wien] band gap for structure with a defect
Natalia Andreeva
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2023/09/13
[Wien] Terminal closes automatically and the job terminates.
Pranjal Nandi
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2023/09/13
[Wien] x nn (init_lapw)
Wien2k User
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2023/09/12
Re: [Wien] cif2struct
Burhan Ahmed
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2023/09/12
Re: [Wien] cif2struct
Igor I Mazin
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2023/09/12
Re: [Wien] cif2struct
Peter Blaha
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2023/09/12
Re: [Wien] cif2struct
Laurence Marks
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2023/09/12
Re: [Wien] cif2struct
Burhan Ahmed
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2023/09/12
Re: [Wien] cif2struct
Laurence Marks
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2023/09/12
[Wien] cif2struct
Burhan Ahmed
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2023/09/12
[Wien] 27th WIEN2k workshop (first announcement)
Peter Blaha
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2023/09/06
Re: [Wien] Problem with libiomp5.so and error messages that disappear and do not stop the calculation
Marco Polo Jimenez
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2023/09/06
Re: [Wien] issues with FSM for noncentrosymmetric materials.
Igor I Mazin
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2023/09/06
Re: [Wien] issues with FSM for noncentrosymmetric materials.
Peter Blaha
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2023/09/06
[Wien] issues with FSM for noncentrosymmetric materials.
Igor I Mazin
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2023/09/06
Re: [Wien] save_lapw problem with W2WEB
Fecher, Gerhard
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2023/09/06
Re: [Wien] save_lapw problem with W2WEB
Peter Blaha
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2023/09/05
[Wien] save_lapw problem with W2WEB
Fecher, Gerhard
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2023/09/04
Re: [Wien] Problem with libiomp5.so and error messages that disappear and do not stop the calculation
Peter Blaha
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2023/09/04
Re: [Wien] Problem with libiomp5.so and error messages that disappear and do not stop the calculation
Jan Doumont
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2023/09/04
[Wien] Problem with libiomp5.so and error messages that disappear and do not stop the calculation
Marco Polo Jimenez
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2023/08/29
Re: [Wien] Speeding up calculations in parallel mose
Victor Zenou
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2023/08/29
Re: [Wien] Question about units of density in density plots
Fecher, Gerhard
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2023/08/29
Re: [Wien] Question about units of density in density plots
Peter Blaha
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2023/08/28
[Wien] Question about units of density in density plots
Fecher, Gerhard
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2023/08/28
Re: [Wien] XCrySDen
delamora
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2023/08/28
[Wien] XCrySDen
delamora
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2023/08/28
Re: [Wien] Optimized lattice constants using pbe+U
Park, Ken
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2023/08/28
Re: [Wien] Optimized lattice constants using pbe+U
fabien . tran
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2023/08/27
Re: [Wien] Speeding up calculations in parallel mose
Victor Zenou
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2023/08/26
Re: [Wien] SOC value \zeta
Peter Blaha
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2023/08/26
Re: [Wien] [WIEN2k BUG] lapw2_mpi crash with mbj, meta-GGAs (fix from mail-list hangs calculations)
Peter Blaha
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2023/08/26
Re: [Wien] Speeding up calculations in parallel mose
Peter Blaha
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2023/08/25
Re: [Wien] Optimized lattice constants using pbe+U
Park, Ken
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2023/08/25
Re: [Wien] Optimized lattice constants using pbe+U
Peter Blaha
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2023/08/25
Re: [Wien] Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2?
shamik chakrabarti
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2023/08/25
Re: [Wien] Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2?
Peter Blaha
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2023/08/25
Re: [Wien] Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2?
shamik chakrabarti
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2023/08/25
Re: [Wien] Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2?
shamik chakrabarti
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2023/08/25
Re: [Wien] Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2?
shamik chakrabarti
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2023/08/25
Re: [Wien] Error while running SCF
Peter Blaha
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2023/08/25
Re: [Wien] Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2?
Peter Blaha
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2023/08/25
Re: [Wien] Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2?
Laurence Marks
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2023/08/25
[Wien] Whether there would be energy difference between k point sampling via 2x2x3 & 3x2x2?
shamik chakrabarti
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2023/08/25
[Wien] Error while running SCF
Abhishek Bhattacharjee
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2023/08/24
[Wien] Optimized lattice constants using pbe+U
Park, Ken
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2023/08/23
Re: [Wien] calLa_Pre WIEN2k
morteza jamal via Wien
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2023/08/23
Re: [Wien] How to get "klist file" for orthorhombic P structure
Gavin Abo
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2023/08/23
[Wien] How to get "klist file" for orthorhombic P structure
Chang, Hong Young
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2023/08/23
Re: [Wien] Speeding up calculations in parallel mose
Gavin Abo
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2023/08/22
Re: [Wien] Volume optimization and Eloss function.
Gavin Abo
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2023/08/22
Re: [Wien] Speeding up calculations in parallel mose
Victor Zenou
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2023/08/22
Re: [Wien] Volume optimization and Eloss function.
Pranjal Nandi
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2023/08/22
[Wien] slab calculation with lmbj potential
Burhan Ahmed
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2023/08/22
Re: [Wien] Speeding up calculations in parallel mose
Laurence Marks
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2023/08/22
Re: [Wien] Speeding up calculations in parallel mose
Pavel Ondračka
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2023/08/22
[Wien] Speeding up calculations in parallel mose
Victor Zenou
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2023/08/21
Re: [Wien] SOC value \zeta
Samolyuk, German D. via Wien
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2023/08/20
Re: [Wien] Plotting the radial part of wave function
reyhaneh ebrahimi
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2023/08/18
Re: [Wien] SOC value \zeta
Fecher, Gerhard
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2023/08/17
Re: [Wien] Volume optimization and Eloss function.
Gavin Abo
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2023/08/17
[Wien] Volume optimization and Eloss function.
Pranjal Nandi
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2023/08/17
Re: [Wien] SOC value \zeta
Samolyuk, German D. via Wien
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2023/08/17
Re: [Wien] Plotting the radial part of wave function
Peter Blaha
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2023/08/17
Re: [Wien] Plotting the radial part of wave function
reyhaneh ebrahimi
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2023/08/17
Re: [Wien] XCrySDen
Tone Kokalj
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2023/08/16
[Wien] calculation with lmbj potential
Burhan Ahmed
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2023/08/16
Re: [Wien] SOC value \zeta
Fecher, Gerhard
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2023/08/16
Re: [Wien] SOC value \zeta
Peter Blaha
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2023/08/16
Re: [Wien] SOC value \zeta
Gavin Abo
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2023/08/16
[Wien] SOC value \zeta
Samolyuk, German D. via Wien
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2023/08/16
Re: [Wien] Plotting the radial part of wave function
Peter Blaha
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2023/08/14
[Wien] Plotting the radial part of wave function
reyhaneh ebrahimi
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2023/08/09
[Wien] XCrySDen
delamora
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2023/08/09
Re: [Wien] Clean_lapw before increasing number of k points in HSE06 calculation
shamik chakrabarti
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2023/08/08
Re: [Wien] Clean_lapw before increasing number of k points in HSE06 calculation
fabien . tran
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2023/08/08
Re: [Wien] error in doing bandstructure cal
Neetu Malik
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2023/08/08
Re: [Wien] error in doing bandstructure cal
Peter Blaha
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2023/08/08
[Wien] error in doing bandstructure cal
Neetu Malik
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2023/08/08
[Wien] Clean_lapw before increasing number of k points in HSE06 calculation
shamik chakrabarti
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2023/08/08
Re: [Wien] hf error -monolayer
Peter Blaha
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2023/08/07
Re: [Wien] hf error -monolayer
Brik Hamida
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2023/08/07
Re: [Wien] hf error -monolayer
Peter Blaha
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2023/08/07
Re: [Wien] hf error -monolayer
Brik Hamida
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2023/08/04
Re: [Wien] Exaggerated lattice parameter c in MoSe2 as obtained using rev-vdW-DF2
shamik chakrabarti
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2023/08/04
Re: [Wien] Exaggerated lattice parameter c in MoSe2 as obtained using rev-vdW-DF2
fabien . tran
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2023/08/04
[Wien] Exaggerated lattice parameter c in MoSe2 as obtained using rev-vdW-DF2
shamik chakrabarti
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2023/08/03
[Wien] new tool for Transport with WIEN2k: LinReTraCe
Peter Blaha
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2023/07/30
Re: [Wien] Exc for Chalcogenides
shamik chakrabarti
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2023/07/30
Re: [Wien] Exc for Chalcogenides
fabien . tran
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2023/07/29
[Wien] Exc for Chalcogenides
shamik chakrabarti
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2023/07/29
Re: [Wien] Unable to finish init_lapw. X patchsymm is also not helping.
Peter Blaha
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2023/07/28
Re: [Wien] Unable to finish init_lapw. X patchsymm is also not helping.
Pranjal Nandi
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2023/07/28
Re: [Wien] Unable to finish init_lapw. X patchsymm is also not helping.
Peter Blaha
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2023/07/28
[Wien] Unable to finish init_lapw. X patchsymm is also not helping.
Pranjal Nandi
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2023/07/28
Re: [Wien] changed space group of doped supercell
Ashwani Kumar
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2023/07/27
Re: [Wien] hf error -monolayer
Peter Blaha
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2023/07/27
Re: [Wien] hf error -monolayer
Brik Hamida
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2023/07/27
Re: [Wien] changed space group of doped supercell
Laurence Marks
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2023/07/27
Re: [Wien] changed space group of doped supercell
Ashwani Kumar
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2023/07/27
Re: [Wien] changed space group of doped supercell
Peter Blaha
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2023/07/27
Re: [Wien] calculation with lmbj potential
fabien . tran
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2023/07/27
[Wien] changed space group of doped supercell
Ashwani Kumar
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2023/07/26
Re: [Wien] Constrained DFT for excited state calculations
Guoping Zhang
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2023/07/26
Re: [Wien] Confirming Chern z2 topological invariants using BerryPhase
Rubel, Oleg
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2023/07/26
[Wien] Confirming Chern z2 topological invariants using BerryPhase
Burhan Ahmed
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2023/07/26
Re: [Wien] calculation with lmbj potential
Burhan Ahmed
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2023/07/24
Re: [Wien] hf error -monolayer
Peter Blaha
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2023/07/24
[Wien] hf error -monolayer
Brik Hamida
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2023/07/24
Re: [Wien] calculation with lmbj potential
Laurence Marks
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2023/07/24
Re: [Wien] calculation with lmbj potential
Peter Blaha
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2023/07/24
Re: [Wien] calculation with lmbj potential
Burhan Ahmed
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2023/07/24
Re: [Wien] calculation with lmbj potential
Peter Blaha
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2023/07/24
Re: [Wien] calculation with lmbj potential
Peter Blaha
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2023/07/24
Re: [Wien] calculation with lmbj potential
Burhan Ahmed
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2023/07/24
Re: [Wien] calculation with lmbj potential
Peter Blaha
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2023/07/24
Re: [Wien] calculation with lmbj potential
Burhan Ahmed
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2023/07/24
Re: [Wien] calculation with lmbj potential
fabien . tran
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2023/07/24
Re: [Wien] calculation with lmbj potential
Burhan Ahmed
-
2023/07/24
Re: [Wien] calculation with lmbj potential
Burhan Ahmed
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2023/07/24
Re: [Wien] calculation with lmbj potential
fabien . tran
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2023/07/22
Re: [Wien] calculation with lmbj potential
Laurence Marks
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2023/07/21
[Wien] calculation with lmbj potential
Burhan Ahmed
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2023/07/21
Re: [Wien] lapw0.def failed
Gavin Abo
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2023/07/21
Re: [Wien] lapw0.def failed
Laurence Marks
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2023/07/21
Re: [Wien] lapw0.def failed
Brik Hamida
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2023/07/20
Re: [Wien] System Error....Couldn't write to/.
Gavin Abo
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2023/07/20
Re: [Wien] System Error....Couldn't write to/.
karina Khan
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2023/07/20
Re: [Wien] lapw0.def failed
Gavin Abo
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2023/07/20
Re: [Wien] System Error....Couldn't write to/.
Gavin Abo
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2023/07/20
Re: [Wien] lapw0.def failed
Laurence Marks
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2023/07/20
Re: [Wien] lapw0.def failed
Brik Hamida
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2023/07/20
Re: [Wien] lapw0.def failed
Laurence Marks
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2023/07/20
Re: [Wien] lapw0.def failed
Brik Hamida
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2023/07/20
Re: [Wien] lapw0.def failed
Laurence Marks
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2023/07/20
Re: [Wien] lapw0.def failed
Brik Hamida
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2023/07/19
Re: [Wien] lapw0.def failed
Gavin Abo
-
2023/07/19
Re: [Wien] lapw0.def failed
Laurence Marks
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2023/07/19
[Wien] lapw0.def failed
Brik Hamida
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2023/07/17
Re: [Wien] WIEN2k 23.2
delamora
-
2023/07/17
Re: [Wien] WIEN2k 23.2
Laurence Marks
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2023/07/17
[Wien] WIEN2k 23.2
delamora
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2023/07/17
Re: [Wien] running with Hubbard U
delamora
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2023/07/17
Re: [Wien] running with Hubbard U
Laurence Marks
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2023/07/17
Re: [Wien] running with Hubbard U
delamora
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2023/07/17
Re: [Wien] core states in spin-polarized calculations and the open-core method
Peter Blaha
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2023/07/17
Re: [Wien] core states in spin-polarized calculations and the open-core method
Laurence Marks