June 2017 Archives by thread

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Starting: Thu Jun 1 10:35:38 CEST 2017
Ending: Fri Jun 30 20:20:35 CEST 2017
Messages: 238

• [Pw_forum] Relax Linear chain with constraint   Marco Di Gennaro
• [Pw_forum] How to get band structure with hse correction in pwscf?   Giuseppe Mattioli
• [Pw_forum] Convergence and Equation of State   Ben Palmer
  • [Pw_forum] Convergence and Equation of State   Ben Palmer
• [Pw_forum] problem of Bi2Se3 with spin orbit coupling parity analysis at TRIM points   balabi
  • [Pw_forum] problem of Bi2Se3 with spin orbit coupling parity analysis at TRIM points   Andrea Dal Corso
  • [Pw_forum] problem of Bi2Se3 with spin orbit coupling parity analysis at TRIM points   balabi
    • [Pw_forum] problem of Bi2Se3 with spin orbit coupling parity analysis at TRIM points   Andrea Dal Corso
• [Pw_forum] PW stops while Total energy change is greater than etot_conv_thr.   Tsung-Lung Li
  • [Pw_forum] PW stops while Total energy change is greater than etot_conv_thr.   Paolo Giannozzi
• [Pw_forum] blyp pseudo potential for Mo atom   zareie Afsaneh
• [Pw_forum] Why NEGATIVE Density of State?   Isaiah Moses
  • [Pw_forum] Why NEGATIVE Density of State?   Karim Elgammal
    • [Pw_forum] Why NEGATIVE Density of State?   Isaiah Moses
    • [Pw_forum] Why NEGATIVE Density of State?   Ari P Seitsonen
• [Pw_forum] Fwd: limited RAM for vc-relax quantum-dots   ali mehdizadeh
• [Pw_forum] Fwd: vc-relax optimization of the atomic structure   ali mehdizadeh
  • [Pw_forum] Fwd: vc-relax optimization of the atomic structure   Matic Poberznik
  • [Pw_forum] Fwd: vc-relax optimization of the atomic structure   ali mehdizadeh
• [Pw_forum] Fwd: how to calculation absorpation light in the quantum espresso   ali mehdizadeh
  • [Pw_forum] Fwd: how to calculation absorpation light in the quantum espresso   Giuseppe Mattioli
• [Pw_forum] Error by generating pseudopotential   Ricardo Afonso
  • [Pw_forum] Error by generating pseudopotential   Ary Junior
    • [Pw_forum] Error by generating pseudopotential   Ricardo Afonso
      • [Pw_forum] Error by generating pseudopotential   Ary Junior
      • [Pw_forum] Error by generating pseudopotential   Ricardo Afonso
      • [Pw_forum] Error by generating pseudopotential   Ricardo Afonso
      • [Pw_forum] Error by generating pseudopotential   Ary Junior
      • [Pw_forum] Error by generating pseudopotential   Paolo Giannozzi
      • [Pw_forum] Error by generating pseudopotential   Sonu Kumar
• [Pw_forum] problem in HSE band structure calculation   LEUNG Clarence
  • [Pw_forum] problem in HSE band structure calculation   Ari P Seitsonen
    • [Pw_forum] 答复: problem in HSE band structure calculation   LEUNG Clarence
• [Pw_forum] Calculating magnetic moment from non-collinear PDOS   Ian Shuttleworth
• [Pw_forum] Phonon dispersion related Query   Anindya Bose
  • [Pw_forum] Phonon dispersion related Query   Peram sreenivasa reddy
    • [Pw_forum] Phonon dispersion related Query   Anindya Bose
      • [Pw_forum] Phonon dispersion related Query   Peram sreenivasa reddy
      • [Pw_forum] Phonon dispersion related Query   Anindya Bose
      • [Pw_forum] Phonon dispersion related Query   Peram sreenivasa reddy
      • [Pw_forum] Phonon dispersion related Query   Anindya Bose
• [Pw_forum] Pseudopotentials for non-local optimized vDW-DF functionals   Vikan Manmathan
  • [Pw_forum] Pseudopotentials for non-local optimized vDW-DF functionals   Ary Junior
    • [Pw_forum] Pseudopotentials for non-local optimized vDW-DF functionals   Vikan Manmathan
    • [Pw_forum] Pseudopotentials for non-local optimized vDW-DF functionals   Karim Elgammal
      • [Pw_forum] Pseudopotentials for non-local optimized vDW-DF functionals   Ary Junior
      • [Pw_forum] Pseudopotentials for non-local optimized vDW-DF functionals   Karim Elgammal
• [Pw_forum] A problem with HOMO and LUMO for CdS   Olga Sedelnikova
  • [Pw_forum] A problem with HOMO and LUMO for CdS   Tone Kokalj
  • [Pw_forum] A problem with HOMO and LUMO for CdS   Nicola Marzari
• [Pw_forum] Extra high symmetry points generated in plotband.out   Muhammad Zafar
  • [Pw_forum] Extra high symmetry points generated in plotband.out   Lorenzo Paulatto
• [Pw_forum] New QE related teaching material and video lectures now on-line!   Ivan Girotto
  • [Pw_forum] New QE related teaching material and video lectures now on-line!   Mukhtar
• [Pw_forum] The recalculated pressure is beyond the range specified by press and press_conv_thr   Tsung-Lung Li
  • [Pw_forum] The recalculated pressure is beyond the range specified by press and press_conv_thr   stefano de gironcoli
• [Pw_forum] total energy in DFT+U   FARAH MARSUSI
  • [Pw_forum] total energy in DFT+U   Matteo Cococcioni
• [Pw_forum] U corrections on atoms   FARAH MARSUSI
• [Pw_forum] (no subject)   Hongsheng Liu
  • [Pw_forum] (no subject)   nipesh dulal
    • [Pw_forum] (no subject)   stefano de gironcoli
  • [Pw_forum] (no subject)   nipesh dulal
  • [Pw_forum] (no subject)   nipesh dulal
    • [Pw_forum] (no subject) (actually TOTAL ENERGY OF Na ATOM)   Giovanni Cantele
  • [Pw_forum] (no subject)   Hong Tang
    • [Pw_forum] (no subject)   Paolo Giannozzi
• [Pw_forum] scf error with HSE   Hongsheng Liu
  • [Pw_forum] scf error with HSE   Paolo Giannozzi
    • [Pw_forum] scf error with HSE   Hongsheng Liu
      • [Pw_forum] scf error with HSE   Paolo Giannozzi
      • [Pw_forum] scf error with HSE   Hongsheng Liu
      • [Pw_forum] scf error with HSE   Paolo Giannozzi
      • [Pw_forum] scf error with HSE   Hongsheng Liu
      • [Pw_forum] scf error with HSE   Paolo Giannozzi
      • [Pw_forum] scf error with HSE   Hongsheng Liu
• [Pw_forum] errors about scf under electric field   H*X
  • [Pw_forum] errors about scf under electric field   H*X
• [Pw_forum] EFFECTIVE MASS FROM BAND STRUCTURE   Praise Olutuase
  • [Pw_forum] EFFECTIVE MASS FROM BAND STRUCTURE   Giovanni Cantele
• [Pw_forum] Bulk modulus of trigonal structures   Nadire Nayir
  • [Pw_forum] Bulk modulus of trigonal structures   Michael Mehl
• [Pw_forum] how to choose ecutwfc   ali mehdizadeh
  • [Pw_forum] how to choose ecutwfc   stefano de gironcoli
  • [Pw_forum] Fwd: how to choose ecutwfc   ali mehdizadeh
    • [Pw_forum] how to choose ecutwfc   Giovanni Cantele
• [Pw_forum] crystal_sg in QE input reg   Marco Di Gennaro
  • [Pw_forum] crystal_sg in QE input reg   Giovanni Cantele
    • [Pw_forum] crystal_sg in QE input reg   Paolo Giannozzi
      • [Pw_forum] crystal_sg in QE input reg   Marco Di Gennaro
      • [Pw_forum] crystal_sg in QE input reg   Giovanni Cantele
      • [Pw_forum] crystal_sg in QE input reg   Andrea Dal Corso
      • [Pw_forum] crystal_sg in QE input reg   Paolo Giannozzi
• [Pw_forum] Questions about generating pseudopotential by ld1.x   Aditya Vishwakarma
  • [Pw_forum] Questions about generating pseudopotential by ld1.x   Manu Hegde
  • [Pw_forum] Questions about generating pseudopotential by ld1.x   Aditya Vishwakarma
  • [Pw_forum] Questions about generating pseudopotential by ld1.x   Aditya Vishwakarma
• [Pw_forum] psuedopotentials between atoms   SMITH, BRIGETTE
  • [Pw_forum] psuedopotentials between atoms   Axel Kohlmeyer
• [Pw_forum] Error in routine phq_readin (1): reading title   Andrea Pedrielli
  • [Pw_forum] Error in routine phq_readin (1): reading title   Paolo Giannozzi
  • [Pw_forum] Error in routine phq_readin (1): reading title   Lorenzo Paulatto
    • [Pw_forum] Error in routine phq_readin (1): reading title   Andrea Pedrielli
• [Pw_forum] How to set up the orientation of electrons in valence orbitals   Mahdi Faghihnasiri
• [Pw_forum] Analytical formulae of force contributions   Dmitry Novoselov
• [Pw_forum] hot swap change of mixing_beta parameter   Dmitry Korotin
• [Pw_forum] Culoumb potential modification in QE code   Zahra Khatibi
• [Pw_forum] convergence problem and non conventional variation in energy   aprateek at iisermohali.ac.in
• [Pw_forum] Finite electric field on ZrS mono-layer   Sohail Ahmad
  • [Pw_forum] Finite electric field on ZrS mono-layer   Thomas Brumme
• [Pw_forum] ground state energy of sodium atom   nipesh dulal
  • [Pw_forum] ground state energy of Sodium atom   nipesh dulal
• [Pw_forum] free energy of vibration   German Lener
  • [Pw_forum] free energy of vibration   Arles V. Gil Rebaza
• [Pw_forum] Problem on HSE bandgap caluculation   LEUNG Clarence
  • [Pw_forum] Problem on HSE bandgap caluculation   sanjaynayak at jncasr.ac.in
    • [Pw_forum] 答复: Problem on HSE bandgap caluculation   LEUNG Clarence
• [Pw_forum] Error ortho went bananas   dkartik
  • [Pw_forum] Error ortho went bananas   Giuseppe Mattioli
    • [Pw_forum] Error ortho went bananas   Ari P Seitsonen
  • [Pw_forum] Error ortho went bananas   dkartik
• [Pw_forum] Release of BURAI1.2   nisihara225 at gmail.com
• [Pw_forum] Errors in last step of GW calculations with GWL   Cristian Degli Esposti Boschi
• [Pw_forum] "cg_sub: missed minimum" depends on number of processors   Jiri Houska
• [Pw_forum] XSpectra running errors   Shize Yang
  • [Pw_forum] XSpectra running errors   Paolo Giannozzi
    • [Pw_forum] XSpectra running errors   Shize Yang
• [Pw_forum] Pseudopotential generation of Silicon in [Ne] 3s2 3p2 3d0 configuration   harshit bharti
  • [Pw_forum] Pseudopotential generation of Silicon in [Ne] 3s2 3p2 3d0 configuration   Ari P Seitsonen
  • [Pw_forum] Pseudopotential generation of Silicon in [Ne] 3s2 3p2 3d0 configuration   harshit bharti
  • [Pw_forum] Pseudopotential generation of Silicon in [Ne] 3s2 3p2 3d0 configuration   harshit bharti
    • [Pw_forum] Pseudopotential generation of Silicon in [Ne] 3s2 3p2 3d0 configuration   Ari P Seitsonen
• [Pw_forum] How to calculate band structure of a doped system   sudipta
  • [Pw_forum] How to calculate band structure of a doped system   Manu Hegde
    • [Pw_forum] How to calculate band structure of a doped system   sudipta
      • [Pw_forum] How to calculate band structure of a doped system   Manu Hegde
      • [Pw_forum] How to calculate band structure of a doped system   Sunetra Das
      • [Pw_forum] How to calculate band structure of a doped system   Manu Hegde
      • [Pw_forum] How to calculate band structure of a doped system   Sunetra Das
  • [Pw_forum] How to calculate band structure of a doped system   Giuseppe Mattioli
• [Pw_forum] XSpectra error   Shize Yang
  • [Pw_forum] XSpectra error   Lorenzo Paulatto
  • [Pw_forum] XSpectra error   Lorenzo Paulatto
• [Pw_forum] ph.x Error in routine phq_readin (1): reading inputph namelist   Kemal Ramic
  • [Pw_forum] ph.x Error in routine phq_readin (1): reading inputph namelist   Paolo Giannozzi
• [Pw_forum] Strange Lowdin Charges   Wang Beizhou
  • [Pw_forum] Strange Lowdin Charges   Arles V. Gil Rebaza
  • [Pw_forum] Strange Lowdin Charges   Wang Beizhou
• [Pw_forum] pw2wannier90 crash   Satrio Gani
• [Pw_forum] how calculate Mulliken charges and NBO charge with Qs   Nasim Ha
• [Pw_forum] Quantum Espresso   Ubaid Mohd
  • [Pw_forum] Quantum Espresso   Giovanni Cantele
    • [Pw_forum] Quantum Espresso   Ubaid Mohd
      • [Pw_forum] Quantum Espresso   Giovanni Cantele
      • [Pw_forum] Quantum Espresso   Ubaid Mohd
  • [Pw_forum] Using a PBE pp but set Xc type to LDA   耿慧远
    • [Pw_forum] Using a PBE pp but set Xc type to LDA   Lorenzo Paulatto
• [Pw_forum] dielectric constant dependence on frequency   Andrey Chibisov
  • [Pw_forum] dielectric constant dependence on frequency   Andrey Chibisov
• [Pw_forum] Potential plot for SnSe   Vahid Askarpour
  • [Pw_forum] Potential plot for SnSe   Vahid Askarpour
    • [Pw_forum] Potential plot for SnSe   Vahid Askarpour
• [Pw_forum] nbnd option   B S Bhushan
  • [Pw_forum] nbnd option   Giuseppe Mattioli
    • [Pw_forum] nbnd option   B S Bhushan
• [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution   Isaiah Moses
  • [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution   Isaiah Moses
  • [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution   Isaiah Moses
  • [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution   Paolo Giannozzi
    • [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution   Isaiah Moses
      • [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution   Paolo Giannozzi
      • [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution   Isaiah Moses
      • [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution   Isaiah Moses
      • [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution   Isaiah Moses
      • [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution   Paolo Giannozzi
      • [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution   Isaiah Moses
• [Pw_forum] LSDA error   Manu Hegde
  • [Pw_forum] LSDA error   stefano de gironcoli
    • [Pw_forum] LSDA error   Manu Hegde
      • [Pw_forum] LSDA error   stefano de gironcoli
• [Pw_forum] why la2f is not listed in input_pw.html?   balabi
  • [Pw_forum] why la2f is not listed in input_pw.html?   Paolo Giannozzi
  • [Pw_forum] why la2f is not listed in input_pw.html?   balabi
    • [Pw_forum] why la2f is not listed in input_pw.html?   Paolo Giannozzi
  • [Pw_forum] why la2f is not listed in input_pw.html?   balabi
• [Pw_forum] Time dependent execution time using 32 core on single node   Edoardo Mosconi
• [Pw_forum] vc-relax cell parameters are not changing   Brendan Smith
  • [Pw_forum] vc-relax cell parameters are not changing   Stefano de Gironcoli
    • [Pw_forum] vc-relax cell parameters are not changing   Paolo Giannozzi
      • [Pw_forum] vc-relax cell parameters are not changing   Isaiah Moses
      • [Pw_forum] vc-relax cell parameters are not changing   stefano de gironcoli
      • [Pw_forum] vc-relax cell parameters are not changing   Paolo Giannozzi
      • [Pw_forum] vc-relax cell parameters are not changing   Isaiah Moses
      • [Pw_forum] vc-relax cell parameters are not changing   Karim Elgammal
  • [Pw_forum] vc-relax cell parameters are not changing   Brendan Smith
• [Pw_forum] Should I worry about large discrepency in testing test-suite   balabi
  • [Pw_forum] Should I worry about large discrepency in testing test-suite   Paolo Giannozzi
  • [Pw_forum] Should I worry about large discrepency in testing test-suite   balabi
• [Pw_forum] Error during pw2wannier90 run   elchatz at auth.gr
  • [Pw_forum] Error during pw2wannier90 run   Paolo Giannozzi
• [Pw_forum] Is cp.x suitable for metal-semiconductor interface?   Jingyang Wang
  • [Pw_forum] Is cp.x suitable for metal-semiconductor interface?   Paolo Giannozzi
    • [Pw_forum] Is cp.x suitable for metal-semiconductor interface?   Biswajit Santra
• [Pw_forum] error in Wyckoff positions   Magdalena Birowska
  • [Pw_forum] error in Wyckoff positions   Giovanni Cantele
  • [Pw_forum] error in Wyckoff positions   Magdalena Birowska
    • [Pw_forum] error in Wyckoff positions   Giovanni Cantele
• [Pw_forum] wrong mode symmetry in phonon calculations   Magdalena Birowska
• [Pw_forum] Pw_forum Digest, Vol 119, Issue 26   Magdalena Birowska
  • [Pw_forum] Pw_forum Digest, Vol 119, Issue 26   Paolo Giannozzi
• [Pw_forum] The phonon code with hybrid functionals is not yet available   Kittithat (Mick) Krongchon
  • [Pw_forum] The phonon code with hybrid functionals is not yet available   Paolo Giannozzi
• [Pw_forum] vc-relax lattice constance optimzition   Hong Tang
  • [Pw_forum] vc-relax lattice constance optimzition   Paolo Giannozzi
• [Pw_forum] 1 of 17 vc-relax lattice constance optimzition   Hong Tang
  • [Pw_forum] 1 of 17 vc-relax lattice constance optimzition   Paolo Giannozzi
• [Pw_forum] End of SCF - convergence NOT achieved   Ben Palmer
  • [Pw_forum] End of SCF - convergence NOT achieved   Tom Daff
    • [Pw_forum] End of SCF - convergence NOT achieved   Nicola Marzari
      • [Pw_forum] End of SCF - convergence NOT achieved   Ben Palmer
      • [Pw_forum] End of SCF - convergence NOT achieved   Nicola Marzari
    • [Pw_forum] End of SCF - convergence NOT achieved   Ben Palmer
• [Pw_forum] vdW interactions and HSE type calculations   Yusuf Zuntu
  • [Pw_forum] vdW interactions and HSE type calculations   Yusuf Zuntu
• [Pw_forum] local pseudopotentials   jiayu dai
  • [Pw_forum] local pseudopotentials   Paolo Giannozzi
• [Pw_forum] Phonon dispersion curve   Masoud Rahbar
  • [Pw_forum] Phonon dispersion curve   Lorenzo Paulatto
• [Pw_forum] Large difference between the CPU and wall time in the c_bands and sum_bands routines   Harsha Vardhan
  • [Pw_forum] Large difference between the CPU and wall time in the c_bands and sum_bands routines   Lorenzo Paulatto
    • [Pw_forum] Large difference between the CPU and wall time in the c_bands and sum_bands routines   Paolo Giannozzi
      • [Pw_forum] Large difference between the CPU and wall time in the c_bands and sum_bands routines   Harsha Vardhan
• [Pw_forum] Error conflicting values for icorr   dkartik
  • [Pw_forum] Error conflicting values for icorr   Prasenjit Ghosh
• [Pw_forum] Dielectric constant at RPA level with PHONON   Vahid Askarpour
  • [Pw_forum] Dielectric constant at RPA level with PHONON   stefano de gironcoli
    • [Pw_forum] Dielectric constant at RPA level with PHONON   Vahid Askarpour
• [Pw_forum] PARTICULAR SITE OCCUPIED FRACTIONALLY BY DIFFERENT ELEMENTS   Sudip Kumar Mondal

Last message date: Fri Jun 30 20:20:35 CEST 2017
Archived on: Wed Feb 28 11:16:23 CET 2018

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