July 2011 Archives by author

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Starting: Fri Jul 1 00:38:24 CEST 2011
Ending: Sun Jul 31 15:49:43 CEST 2011
Messages: 367

• [Pw_forum] I need norm conserving pseudopotetial for Zinc that can work with pwscf   Martin Andersson
• [Pw_forum] Query regarding real space interatomic force constant   Stefano Baroni
• [Pw_forum] phonon at q=0   Stefano Baroni
• [Pw_forum] About the md in pwscf.   Stefano Baroni
• [Pw_forum] About the md in pwscf.   Stefano Baroni
• [Pw_forum] Phonon at q=0   Stefano Baroni
• [Pw_forum] libmkl_intel_lp64 (QE 4.2 vs 4.3)   Stefano Baroni
• [Pw_forum] can pwscf compute elastic constant?   Stefano Baroni
• [Pw_forum] draw a ELF diagram using XCrysDen (Mahdi Faqieh nasiri)   Stefano Baroni
• [Pw_forum] problem with creating the pseudopotential of Zn   Stefano Baroni
• [Pw_forum] phcg.x segmentation fault   Stefano Baroni
• [Pw_forum] Problem with NEB Images (vers. 4.3.1)   Vic Bermudez
• [Pw_forum] problem with symmetry recognition   Vic Bermudez
• [Pw_forum] Restarting a NEB Calculation   Vic Bermudez
• [Pw_forum] problem in calculating the binding energies with pwscf   Jörg Buchwald
• [Pw_forum] problem in calculating the binding energies with pwscf   Jörg Buchwald
• [Pw_forum] strange error with monoclinic structure   Jörg Buchwald
• [Pw_forum] strange error with monoclinic structure   Jörg Buchwald
• [Pw_forum] charged defect in a unit cell   Tram Bui
• [Pw_forum] "relax" vs. "vc-relax" calculation   Tram Bui
• [Pw_forum] "relax" vs. "vc-relax" calculation   Tram Bui
• [Pw_forum] charged defects   Tram Bui
• [Pw_forum] occupancy of the state from PDOS calculation   Tram Bui
• [Pw_forum] occupancy of the state from PDOS calculation   Tram Bui
• [Pw_forum] the issues with density of state vs. energy plot   Tram Bui
• [Pw_forum] SiO2 xanes calculation   Matteo Calandra
• [Pw_forum] XANES SiO2   Matteo Calandra
• [Pw_forum] Problem with high accuracy and parallel ph.x   Andrea Dal Corso
• [Pw_forum] Problem with high accuracy and parallel ph.x (Mohammad Saghayezhian)   Andrea Dal Corso
• [Pw_forum] negative dr2   Dan Fors
• [Pw_forum] Different adsorbate dipole moments from 4.3.1 and 4.0.1   Guido Fratesi
• [Pw_forum] Different adsorbate dipole moments from 4.3.1 and 4.0.1   Guido Fratesi
• [Pw_forum] My vague understanding of internal degrees of freedom   xiaochuan Ge
• [Pw_forum] simple question about plotband.x   Eric Germaneau
• [Pw_forum] Pressure-induced phase transition   Eric Germaneau
• [Pw_forum] Pressure-induced phase transition   Eric Germaneau
• [Pw_forum] Pressure-induced phase transition   Eric Germaneau
• [Pw_forum] Pressure-induced phase transition   Eric Germaneau
• [Pw_forum] Pressure-induced phase transition   Eric Germaneau
• [Pw_forum] Pressure-induced phase transition   Eric Germaneau
• [Pw_forum] Pressure-induced phase transition   Eric Germaneau
• [Pw_forum] Pressure-induced phase transition   Eric Germaneau
• [Pw_forum] libmkl_intel_lp64 (QE 4.2 vs 4.3)   Paolo Giannozzi
• [Pw_forum] init_london Error   Paolo Giannozzi
• [Pw_forum] libmkl_intel_lp64 (QE 4.2 vs 4.3)   Paolo Giannozzi
• [Pw_forum] error in vc-md at 700K, 72GPa calculations   Paolo Giannozzi
• [Pw_forum] Problems with vc-relaxed calculation   Paolo Giannozzi
• [Pw_forum] The overestimation of graphite lattice using vc-relax+vdW-DF   Paolo Giannozzi
• [Pw_forum] Problem with NEB Images (vers. 4.3.1)   Paolo Giannozzi
• [Pw_forum] dE0s is positive which should never happen   Paolo Giannozzi
• [Pw_forum] dE0s is positive which should never happen   Paolo Giannozzi
• [Pw_forum] reading atomic position in *.save   Paolo Giannozzi
• [Pw_forum] dE0s is positive which should never happen   Paolo Giannozzi
• [Pw_forum] problem with symmetry recognition   Paolo Giannozzi
• [Pw_forum] problem with symmetry recognition   Paolo Giannozzi
• [Pw_forum] Confusion in choosing rlderiv   Paolo Giannozzi
• [Pw_forum] QE installation probelm in linux PC (Red hat EL)   Paolo Giannozzi
• [Pw_forum] Problem with NEB.x in QE-4.3   Paolo Giannozzi
• [Pw_forum] Problem with XSPECTRA: file can't open   Paolo Giannozzi
• [Pw_forum] compiling upftools meet error with pgi7.0   Paolo Giannozzi
• [Pw_forum] Pressure-induced phase transition   Paolo Giannozzi
• [Pw_forum] more k-points   Paolo Giannozzi
• [Pw_forum] Pw_forum Digest, Vol 49, Issue 53   Paolo Giannozzi
• [Pw_forum] How to convince QE from local lapack/blas?   Paolo Giannozzi
• [Pw_forum] allocate_radial_grid error: mesh>ndmx   Paolo Giannozzi
• [Pw_forum] How to convince QE from local lapack/blas?   Paolo Giannozzi
• [Pw_forum] What files are needed when pw.x restarts? In what case the *.wfc files are need?   Paolo Giannozzi
• [Pw_forum] (no subject)   Paolo Giannozzi
• [Pw_forum] Segmentation fault on relaxed structure in vc-relax on QE4.3.1   Paolo Giannozzi
• [Pw_forum] strange error with monoclinic structure   Paolo Giannozzi
• [Pw_forum] What files are needed when pw.x restarts? In what case the *.wfc files are need?   Paolo Giannozzi
• [Pw_forum] Does not disk_io='low' work with calculation='bands'?   Paolo Giannozzi
• [Pw_forum] Slow calculation of (5, 5) CNT transmission and complex bands.   Paolo Giannozzi
• [Pw_forum] error in vc-md at 700K, 72GPa calculations   Stefano de Gironcoli
• [Pw_forum] init_london Error   Stefano de Gironcoli
• [Pw_forum] Raman cross section for metals   Stefano de Gironcoli
• [Pw_forum] problem with symmetry recognition   Stefano de Gironcoli
• [Pw_forum] problem with symmetry recognition   Stefano de Gironcoli
• [Pw_forum] problem with symmetry recognition   Stefano de Gironcoli
• [Pw_forum] charged defects   Stefano de Gironcoli
• [Pw_forum] PBE Hybrid funcitonals and LDA pseudopotentials   Gabriel Greene
• [Pw_forum] PBE Hybrid funcitonals and LDA pseudopotentials   Gabriel Greene
• [Pw_forum] phonon partial density   Sanjeev Gupta
• [Pw_forum] can pwscf compute elastic constant?   Sanjeev Gupta
• [Pw_forum] problem with creating the pseudopotential of Zn   Robin H
• [Pw_forum] hysteresis Loop   Seyed Javad Hashemifar
• [Pw_forum] What files are needed when pw.x restarts? In what case the *.wfc files are need?   Seyed Javad Hashemifar
• [Pw_forum] What files are needed when pw.x restarts? In what case the *.wfc files are need?   Seyed Javad Hashemifar
• [Pw_forum] Charge Density   Mehrnoosh Hazrati
• [Pw_forum] OCCUPATION , example 11   Mehrnoosh Hazrati
• [Pw_forum] OCCUPATION , example 11   Mehrnoosh Hazrati
• [Pw_forum] Charge Density   Mehrnoosh Hazrati
• [Pw_forum] simple question about plotband.x   Mehrnoosh Hazrati
• [Pw_forum] more k-points   Wilfredo Ibarra Hernández
• [Pw_forum] more k-points   Wilfredo Ibarra Hernández
• [Pw_forum] negative dr2   Holzwarth, Natalie
• [Pw_forum] Back to the forum   Eyvaz Isaev
• [Pw_forum] how to extract data from phonon calculation to plot phonon frequency dispersion curve   Eyvaz Isaev
• [Pw_forum] ph.x cannot reach convergence within 100 steps   Eyvaz Isaev
• [Pw_forum] can pwscf calculate temperature dependence of the vibrational contribution to the free energy?   Eyvaz Isaev
• [Pw_forum] Input file for MgB2C2.   Eyvaz Isaev
• [Pw_forum] ph.x cannot reach convergence within 100 steps   Eyvaz Isaev
• [Pw_forum] Input file for MgB2C2.   Eyvaz Isaev
• [Pw_forum] QHA and monoclinic/orthorhombic structures   Eyvaz Isaev
• [Pw_forum] ph.x cannot reach convergence within 100 steps   Eyvaz Isaev
• [Pw_forum] Wrong niter_ph (error in ph.x run)   Eyvaz Isaev
• [Pw_forum] Pw_forum Digest, Vol 49, Issue 68   Eyvaz Isaev
• [Pw_forum] the issues with density of state vs. energy plot   Eyvaz Isaev
• [Pw_forum] Can pwscf do the Superconductivity study?   Eyvaz Isaev
• [Pw_forum] PHONON error with elph=.true. and trans=.false.   Eyvaz Isaev
• [Pw_forum] Question about geometry relaxation   Eyvaz Isaev
• [Pw_forum] allocate_radial_grid error: mesh>ndmx   Amandeep Kaur
• [Pw_forum] allocate_radial_grid error: mesh>ndmx   Ian Kirker
• [Pw_forum] allocate_radial_grid error: mesh>ndmx   Ian Kirker
• [Pw_forum] vdw-df2   Kolb, Brian
• [Pw_forum] vdw2   Duy Le
• [Pw_forum] Change of occupation number and cut3d   Duy Le
• [Pw_forum] Problem with NEB.x in QE-4.3   Layla Martin-Samos
• [Pw_forum] Quantum ESPRESSO v.4.3.2 available for download   Layla Martin-Samos
• [Pw_forum] charged defect in a unit cell   Giuseppe Mattioli
• [Pw_forum] init_london Error   Giuseppe Mattioli
• [Pw_forum] charged defect in a unit cell   Giuseppe Mattioli
• [Pw_forum] problem with symmetry recognition   Giuseppe Mattioli
• [Pw_forum] What occupation should be used   Giuseppe Mattioli
• [Pw_forum] Using the outdir from vc-relax   Giuseppe Mattioli
• [Pw_forum] Using the outdir from vc-relax   Giuseppe Mattioli
• [Pw_forum] Restarting a NEB Calculation   Giuseppe Mattioli
• [Pw_forum] problem in calculating the binding energies with pwscf   Giuseppe Mattioli
• [Pw_forum] ibrav and celldm(4)   Giuseppe Mattioli
• [Pw_forum] antiferromagnetism in thin films   Giuseppe Mattioli
• [Pw_forum] What files are needed when pw.x restarts? In what case the *.wfc files are need?   Giuseppe Mattioli
• [Pw_forum] dE0s is positive which should never happen   Nicholas Edward Miller
• [Pw_forum] hysteresis Loop   Mahdi Mirnezhad
• [Pw_forum] hysteresis Loop   Mahdi Mirnezhad
• [Pw_forum] simple question about plotband.x   Elie Moujaes
• [Pw_forum] DOS of a 60 carbon grain boundary system   Elie Moujaes
• [Pw_forum] Welcome to the "Pw_forum" mailing list (Digest mode)   Winfred Mulwa
• [Pw_forum] ibrav and celldm(4)   Abolore Musari
• [Pw_forum] libmkl_intel_lp64 (QE 4.2 vs 4.3)   Masoud Nahali
• [Pw_forum] libmkl_intel_lp64 (QE 4.2 vs 4.3)   Masoud Nahali
• [Pw_forum] libmkl_intel_lp64 (QE 4.2 vs 4.3)   Masoud Nahali
• [Pw_forum] "relax" vs. "vc-relax" calculation   Masoud Nahali
• [Pw_forum] "relax" vs. "vc-relax" calculation   Masoud Nahali
• [Pw_forum] Using a big box model to calculating the energy of isolated atom   Masoud Nahali
• [Pw_forum] Using a big box model to calculating the energy of isolated atom.   Phillip Nyawere
• [Pw_forum] question about LDOS calculation within boxes using pp.x   HABIBI Parwana
• [Pw_forum] About q2r.x problem   Lorenzo Paulatto
• [Pw_forum] Inability of PWgui version 4.3 to open an example input file   Lorenzo Paulatto
• [Pw_forum] Inability of PWgui version 4.3 to open an example input file   Lorenzo Paulatto
• [Pw_forum] dE0s is positive which should never happen   Lorenzo Paulatto
• [Pw_forum] Wrong niter_ph (error in ph.x run)   Lorenzo Paulatto
• [Pw_forum] How to convince QE from local lapack/blas?   Lorenzo Paulatto
• [Pw_forum] problem with creating the pseudopotential of Zn   Lorenzo Paulatto
• [Pw_forum] (no subject)   Lorenzo Paulatto
• [Pw_forum] (no subject)   Lorenzo Paulatto
• [Pw_forum] How to convince QE from local lapack/blas?   Lorenzo Paulatto
• [Pw_forum] Change of occupation number and cut3d   Samuel Poncé
• [Pw_forum] Change of occupation number and cut3d   Samuel Poncé
• [Pw_forum] Change of occupation number and cut3d   Samuel Poncé
• [Pw_forum] Pw_forum Digest, Vol 49, Issue 33   Eduardo Ariel Menendez Proupin
• [Pw_forum] Why dielectric function of only interband contribution has the features of intraband?   Eduardo Ariel Menendez Proupin
• [Pw_forum] switch the direction of electric field   Q.J.Wang
• [Pw_forum] My vague understanding of internal degrees of freedom   RCP
• [Pw_forum] QE installation probelm in linux PC (Red hat EL)   Raji
• [Pw_forum] Problem with XSPECTRA: file can't open   Abdulrafiu Raji
• [Pw_forum] Pw_forum Digest, Vol 49, Issue 53   Abdulrafiu Raji
• [Pw_forum] "xspectra.x" crashed with segmentation fault   Abdulrafiu Raji
• [Pw_forum] vdw-df2   DONG Rui
• [Pw_forum] vdw2   DONG Rui
• [Pw_forum] vdw-df2   DONG Rui
• [Pw_forum] Problem with high accuracy and parallel ph.x (Mohammad Saghayezhian)   Mohammad Saghayezhian
• [Pw_forum] Wrong niter_ph (error in ph.x run)   Seyed Mojtaba Rezaei Sani
• [Pw_forum] Wrong niter_ph (error in ph.x run)   Seyed Mojtaba Rezaei Sani
• [Pw_forum] São Paulo ICTP/TWAS Advanced School on Computational Materials Science   Sandro Scandolo
• [Pw_forum] bravais lattice of Cmca   Sandro Scandolo
• [Pw_forum] Fwd: pp convergence once more   Guntram Schmidt
• [Pw_forum] dE0s is positive which should never happen   Guntram Schmidt
• [Pw_forum] dE0s is positive which should never happen   Guntram Schmidt
• [Pw_forum] dE0s is positive which should never happen   Guntram Schmidt
• [Pw_forum] dE0s is positive which should never happen   Guntram Schmidt
• [Pw_forum] dE0s is positive which should never happen   Guntram Schmidt
• [Pw_forum] assistance with QHA   Guntram Schmidt
• [Pw_forum] phonon_dos.x not created........   Guntram Schmidt
• [Pw_forum] assistance with QHA   Guntram Schmidt
• [Pw_forum] from matdyn : error # 49   Guntram Schmidt
• [Pw_forum] phonon_dos.x not created........   Guntram Schmidt
• [Pw_forum] QHA and monoclinic/orthorhombic structures   Guntram Schmidt
• [Pw_forum] How to convince QE from local lapack/blas?   Guntram Schmidt
• [Pw_forum] How to convince QE from local lapack/blas?   Guntram Schmidt
• [Pw_forum] How to convince QE from local lapack/blas?   Guntram Schmidt
• [Pw_forum] How to convince QE from local lapack/blas?   Guntram Schmidt
• [Pw_forum] phcg.x segmentation fault   Guntram Schmidt
• [Pw_forum] phcg.x segmentation fault   Guntram Schmidt
• [Pw_forum] How to convince QE from local lapack/blas?   Guntram Schmidt
• [Pw_forum] hysteresis Loop   Gabriele Sclauzero
• [Pw_forum] OCCUPATION , example 11   Gabriele Sclauzero
• [Pw_forum] Opening .xml files on linux   Gabriele Sclauzero
• [Pw_forum] Opening .xml files on linux   Gabriele Sclauzero
• [Pw_forum] occupancy of the state from PDOS calculation   Gabriele Sclauzero
• [Pw_forum] the issues with density of state vs. energy plot   Gabriele Sclauzero
• [Pw_forum] Using a big box model to calculating the energy of isolated atom.   Gabriele Sclauzero
• [Pw_forum] occupancy of the state from PDOS calculation   Gabriele Sclauzero
• [Pw_forum] How to convince QE from local lapack/blas?   Michael Sullivan
• [Pw_forum] How to convince QE from local lapack/blas?   Michael Sullivan
• [Pw_forum] How to convince QE from local lapack/blas?   Michael Sullivan
• [Pw_forum] What's wrong in my calculation of epsilon of fcc Au?   Tao Sun
• [Pw_forum] What's wrong in my calculation of epsilon of fcc Au?   Tao Sun
• [Pw_forum] What's wrong in my calculation of epsilon of fcc Au?   Tao Sun
• [Pw_forum] What's wrong in my calculation of epsilon of fcc Au?   Tao Sun
• [Pw_forum] Pressure-induced phase transition   Amin Torabi
• [Pw_forum] Pressure-induced phase transition   Amin Torabi
• [Pw_forum] Pressure-induced phase transition   Amin Torabi
• [Pw_forum] Pressure-induced phase transition   Amin Torabi
• [Pw_forum] init_london Error   Vikas Varshney
• [Pw_forum] Problems with vc-relaxed calculation   Vikas Varshney
• [Pw_forum] reading atomic position in *.save   Vi Vo
• [Pw_forum] reading atomic position in *.save   Vi Vo
• [Pw_forum] (no subject)   Vi Vo
• [Pw_forum] (no subject)   Vi Vo
• [Pw_forum] (no subject)   Vi Vo
• [Pw_forum] Problems with vc-relaxed calculation   WANG Wei
• [Pw_forum] MD+vdW-DF is not implemented?   WANG Wei
• [Pw_forum] error in vc-md at 700K, 72GPa calculations   WANG Wei
• [Pw_forum] Problems with vc-relaxed calculation   WANG Wei
• [Pw_forum] Problems with vc-relaxed calculation   WANG Wei
• [Pw_forum] The overestimation of graphite lattice using vc-relax+vdW-DF   WANG Wei
• [Pw_forum] The overestimation of graphite lattice using vc-relax+vdW-DF   WANG Wei
• [Pw_forum] Problem with vdW-DF2   WANG Wei
• [Pw_forum] Problem with NEB.x in QE-4.3   WANG Wei
• [Pw_forum] Problem with NEB.x in QE-4.3   WANG Wei
• [Pw_forum] Opening .xml files on linux   Izaak Williamson
• [Pw_forum] What occupation should be used   Izaak Williamson
• [Pw_forum] Using the outdir from vc-relax   Izaak Williamson
• [Pw_forum] Using the outdir from vc-relax   Izaak Williamson
• [Pw_forum] Opening .xml files on linux   Izaak Williamson
• [Pw_forum] Inability of PWgui version 4.3 to open an example input file   ?nkaya Ugur Yigit
• [Pw_forum] Inability of PWgui version 4.3 to open an example input file   ?nkaya Ugur Yigit
• [Pw_forum] PHONON error with elph=.true. and trans=.false.   Jeonghun Yun
• [Pw_forum] error in vc-md at 700K, 72GPa calculations   Hongsheng Zhao
• [Pw_forum] error in vc-md at 700K, 72GPa calculations   Hongsheng Zhao
• [Pw_forum] About the md in pwscf.   Hongsheng Zhao
• [Pw_forum] About the md in pwscf.   Hongsheng Zhao
• [Pw_forum] charged defect in a unit cell   Hongsheng Zhao
• [Pw_forum] can pwscf compute elastic constant?   Hongsheng Zhao
• [Pw_forum] On the doping modeling: how to determine all of the non-equivalent doping configurations?   Hongsheng Zhao
• [Pw_forum] Input file for MgB2C2.   Hongsheng Zhao
• [Pw_forum] Input file for MgB2C2.   Hongsheng Zhao
• [Pw_forum] Input file for MgB2C2.   Hongsheng Zhao
• [Pw_forum] Pressure-induced phase transition   Hongsheng Zhao
• [Pw_forum] Pressure-induced phase transition   Hongsheng Zhao
• [Pw_forum] Pressure-induced phase transition   Hongsheng Zhao
• [Pw_forum] Pressure-induced phase transition   Hongsheng Zhao
• [Pw_forum] Pressure-induced phase transition   Hongsheng Zhao
• [Pw_forum] Pressure-induced phase transition   Hongsheng Zhao
• [Pw_forum] Pressure-induced phase transition   Hongsheng Zhao
• [Pw_forum] Pressure-induced phase transition   Hongsheng Zhao
• [Pw_forum] Pressure-induced phase transition   Hongsheng Zhao
• [Pw_forum] The issue confused me when calculating the elastic constants.   Hongsheng Zhao
• [Pw_forum] Pressure-induced phase transition   Hongsheng Zhao
• [Pw_forum] problem in calculating the binding energies with pwscf   Hongsheng Zhao
• [Pw_forum] My vague understanding of internal degrees of freedom.   Hongsheng Zhao
• [Pw_forum] My vague understanding of internal degrees of freedom   Hongsheng Zhao
• [Pw_forum] My vague understanding of internal degrees of freedom   Hongsheng Zhao
• [Pw_forum] Can pwscf do the Superconductivity study?   Hongsheng Zhao
• [Pw_forum] Using a big box model to calculating the energy of isolated atom.   Hongsheng Zhao
• [Pw_forum] Using a big box model to calculating the energy of isolated atom.   Hongsheng Zhao
• [Pw_forum] Using a big box model to calculating the energy of isolated atom   Hongsheng Zhao
• [Pw_forum] Charge Density   GAO Zhe
• [Pw_forum] from matdyn : error # 49   GAO Zhe
• [Pw_forum] assistance with QHA   GAO Zhe
• [Pw_forum] phonon_dos.x not created........   GAO Zhe
• [Pw_forum] QE installation probelm in linux PC (Red hat EL)   GAO Zhe
• [Pw_forum] ph.x cannot reach convergence within 100 steps   GAO Zhe
• [Pw_forum] Request for gfortran4.3   GAO Zhe
• [Pw_forum] ph.x cannot reach convergence within 100 steps   GAO Zhe
• [Pw_forum] can pwscf calculate temperature dependence of the vibrational contribution to the free energy?   GAO Zhe
• [Pw_forum] Input file for MgB2C2.   GAO Zhe
• [Pw_forum] ph.x cannot reach convergence within 100 steps   GAO Zhe
• [Pw_forum] problem with creating the pseudopotential of Zn   GAO Zhe
• [Pw_forum] PHONON error with trans=.false. and elph=.true.   GAO Zhe
• [Pw_forum] Warnings And Errors in Compilation of QHA......   GAO Zhe
• [Pw_forum] strange error with monoclinic structure   GAO Zhe
• [Pw_forum] Change of occupation number and cut3d   GAO Zhe
• [Pw_forum] Does not disk_io='low' work with calculation='bands'?   GAO Zhe
• [Pw_forum] Input file for MgB2C2.   Huiqun Zhou
• [Pw_forum] Segmentation fault on relaxed structure in vc-relax on QE4.3.1   Marino Vetuschi Zuccolini
• [Pw_forum] Segmentation fault on relaxed structure in vc-relax on QE4.3.1   Marino Vetuschi Zuccolini
• [Pw_forum] Segmentation fault on relaxed structure in vc-relax on QE4.3.1   Marino Vetuschi Zuccolini
• [Pw_forum] oxygen pseudopotential in tio2   mohaddeseh abbasnejad
• [Pw_forum] projected wavefunction   mashiat alaaii
• [Pw_forum] problem with symmetry recognition   pascal boulet
• [Pw_forum] problem with symmetry recognition   pascal boulet
• [Pw_forum] Pressure-induced phase transition   pascal boulet
• [Pw_forum] draw a ELF diagram using XCrysDen (Mahdi Faqieh nasiri)   psavita at crlindia.com
• [Pw_forum] draw a ELF diagram using XCrysDen (Mahdi Faqieh nasiri)   psavita at crlindia.com
• [Pw_forum] Restarting a NEB Calculation (Vic Bermudez)   psavita at crlindia.com
• [Pw_forum] Confusion in choosing rlderiv   karan deep
• [Pw_forum] Confusion in choosing rlderiv   karan deep
• [Pw_forum] dE0s is positive which should never happen   giannozz at democritos.it
• [Pw_forum] QHA and monoclinic/orthorhombic structures   giannozz at democritos.it
• [Pw_forum] How to convince QE from local lapack/blas?   giannozz at democritos.it
• [Pw_forum] "xspectra.x" crashed with segmentation fault   giannozz at democritos.it
• [Pw_forum] How to convince QE from local lapack/blas?   giannozz at democritos.it
• [Pw_forum] PBE Hybrid funcitonals and LDA pseudopotentials   hannu.komsa at epfl.ch
• [Pw_forum] What's wrong in my calculation of epsilon of fcc Au?   gbliu
• [Pw_forum] What's wrong in my calculation of epsilon of fcc Au?   gbliu
• [Pw_forum] What's wrong in my calculation of epsilon of fcc Au?   gbliu
• [Pw_forum] I need norm conserving pseudopotetial for Zinc that can work with pwscf   gbliu
• [Pw_forum] What's wrong in my calculation of epsilon of fcc Au?   gbliu
• [Pw_forum] I need norm conserving pseudopotetial for Zinc that can work with pwscf   gbliu
• [Pw_forum] What's wrong in my calculation of epsilon of fcc Au?   gbliu
• [Pw_forum] What's wrong in my calculation of epsilon of fcc Au?   gbliu
• [Pw_forum] What's wrong in my calculation of epsilon of fcc Au?   gbliu
• [Pw_forum] What's wrong in my calculation of epsilon of fcc Au?   gbliu
• [Pw_forum] Why dielectric function of only interband contribution has the features of intraband?   gbliu
• [Pw_forum] What files are needed when pw.x restarts? In what case the *.wfc files are need?   gbliu
• [Pw_forum] What files are needed when pw.x restarts? In what case the *.wfc files are need?   gbliu
• [Pw_forum] What files are needed when pw.x restarts? In what case the *.wfc files are need?   gbliu
• [Pw_forum] What files are needed when pw.x restarts? In what case the *.wfc files are need?   gbliu
• [Pw_forum] phonon at q=0   mayank gupta
• [Pw_forum] Phonon at q=0   mayank gupta
• [Pw_forum] ACOUSTIC SUM RULES   mayank gupta
• [Pw_forum] XX and YY component in stress matrix are not same for body centred tetragonal structure   mayank gupta
• [Pw_forum] Vc-relax error with option cell_dofree   mayank gupta
• [Pw_forum] 回复： Re: libmkl_intel_lp64 (QE 4.2 vs 4.3)   hqzhou
• [Pw_forum] can pwscf compute elastic constant?   bamidele ibrahim
• [Pw_forum] can pwscf compute elastic constant?   bamidele ibrahim
• [Pw_forum] I need norm conserving pseudopotetial for Zinc that can work with pwscf   bamidele ibrahim
• [Pw_forum] I need norm conserving pseudopotetial for Zinc that can work with pwscf   bamidele ibrahim
• [Pw_forum] how to extract data from phonon calculation to plot phonon frequency dispersion curve   bamidele ibrahim
• [Pw_forum] how to extract data from phonon calculation to plot phonon frequency dispersion curve   bamidele ibrahim
• [Pw_forum] can pwscf calculate temperature dependence of the vibrational contribution to the free energy?   bamidele ibrahim
• [Pw_forum] problem in calculating the binding energies with pwscf   elbuesta at icqmail.com
• [Pw_forum] Raman cross section for metals   jinxi
• [Pw_forum] compiling upftools meet error with pgi7.0   jinxi
• [Pw_forum] phonon calculation error   kangbugy at lycos.co.kr
• [Pw_forum] bravais lattice of Cmca   kangbugy at lycos.co.kr
• [Pw_forum] ph.x segmentation fault   kangbugy at lycos.co.kr
• [Pw_forum] Example08 stop at Fermi surface calculation   lilonghua
• [Pw_forum] phonon partial density   lucking-pine
• [Pw_forum] phonon partial density   lucking-pine
• [Pw_forum] problem with symmetry recognition   giuseppe.mattioli at mlib.ism.cnr.it
• [Pw_forum] problem with symmetry recognition   giuseppe.mattioli at mlib.ism.cnr.it
• [Pw_forum] assistance with QHA   mohsen modaresi
• [Pw_forum] draw a ELF diagram using XCrysDen   Mahdi Faqieh nasiri
• [Pw_forum] draw a ELF diagram using XCrysDen   Mahdi Faqieh nasiri
• [Pw_forum] Nature of antiferomagnetism in thin films   mohnish pandey
• [Pw_forum] antiferromagnetism in thin films   mohnish pandey
• [Pw_forum] antiferromagnetism in thin films   mohnish pandey
• [Pw_forum] (no subject)   yuva rani
• [Pw_forum] constraint   yuva rani
• [Pw_forum] phonon_dos.x not created........   zafar rasheed
• [Pw_forum] Request for gfortran4.3   zafar rasheed
• [Pw_forum] Warnings And Errors in Compilation of QHA......   zafar rasheed
• [Pw_forum] Pw_forum Digest, Vol 49, Issue 68   zafar rasheed
• [Pw_forum] (no subject)   bhabya sahoo
• [Pw_forum] (no subject)   bhabya sahoo
• [Pw_forum] SiO2 xanes calculation   maxradin at umich.edu
• [Pw_forum] SiO2 xanes calculation   maxradin at umich.edu
• [Pw_forum] Slow calculation of (5, 5) CNT transmission and complex bands.   chengyu yang
• [Pw_forum] Slow calculation of (5, 5) CNT transmission and complex bands.   chengyu yang
• [Pw_forum] Slow calculation of (5, 5) CNT transmission and complex bands.   chengyu yang
• [Pw_forum] Slow calculation of (5, 5) CNT transmission and complex bands.   chengyu yang
• [Pw_forum] Slow calculation of (5, 5) CNT transmission and complex bands.   chengyu yang
• [Pw_forum] About q2r.x problem   yhho
• [Pw_forum] Question about geometry relaxation   Юля Филичева
• [Pw_forum] PHONON error with trans=.false. and elph=.true.   윤정훈

Last message date: Sun Jul 31 15:49:43 CEST 2011
Archived on: Wed Feb 28 11:07:25 CET 2018

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