December 2010 Archives by subject
Starting: Wed Dec 1 01:03:58 CET 2010
Ending: Fri Dec 31 17:50:27 CET 2010
Messages: 218
- [Pw_forum] a small code for calculating reaction rate (for share)
lfhuang
- [Pw_forum] About the difference between the energy obtained from geometry optimization and single energy calculation.
Hongsheng Zhao
- [Pw_forum] About the difference between the energy obtained from geometry optimization and single energy calculation.
Prasenjit Ghosh
- [Pw_forum] About the method to obtain the common tangent for determing the phase transition pressure.
红生 赵
- [Pw_forum] About the method to obtain the common tangent for determing the phase transition pressure.
Stefano Baroni
- [Pw_forum] About the relationship between enthalpy and pressure.
Hongsheng Zhao
- [Pw_forum] About the relationship between enthalpy and pressure.
Stefano de Gironcoli
- [Pw_forum] AlN
Forough Kalantary
- [Pw_forum] Band structure of non-metallic antiferromagnet
Silvia Bahmann
- [Pw_forum] Band structure of non-metallic antiferromagnet
Paolo Giannozzi
- [Pw_forum] Band structure of non-metallic antiferromagnet
Paolo Giannozzi
- [Pw_forum] band_structure_alloys
Battal Gazi YALÇIN
- [Pw_forum] band_structure_alloys
nazari at iasbs.ac.ir
- [Pw_forum] band_structure_alloys
Gabriele Sclauzero
- [Pw_forum] band_structure_alloys
Eyvaz Isaev
- [Pw_forum] Bilayer graphene subject to an electric field
Elie Moujaes
- [Pw_forum] Bilayer graphene subject to an electric field
Eyvaz Isaev
- [Pw_forum] Bilayer graphene subject to an electric field
Elie Moujaes
- [Pw_forum] Broken degeneracy using B3LYP
Jeremy McMinis
- [Pw_forum] Broken degeneracy using B3LYP
Lorenzo Paulatto
- [Pw_forum] Bulk Modulus calculation
Tram Bui
- [Pw_forum] Bulk Modulus calculation
Duy Le
- [Pw_forum] calculation for system having number of different species greater than 10
Eyvaz Isaev
- [Pw_forum] calculation for system having number of different species greater than 10
mohnish pandey
- [Pw_forum] calculation for system having number of different species greater than 10
mohnish pandey
- [Pw_forum] cluster*.in tests fail with PAW and ifort -xHost
Steve Schmerler
- [Pw_forum] cohesive energy of tungsten
vicky singh
- [Pw_forum] cohesive energy of tungsten
mohnish pandey
- [Pw_forum] cohesive energy of tungsten
Paolo Giannozzi
- [Pw_forum] cohesive energy of tungsten
Gabriele Sclauzero
- [Pw_forum] cohesive energy of tungsten
vicky singh
- [Pw_forum] cohesive energy of tungsten
Gabriele Sclauzero
- [Pw_forum] cohesive energy of tungsten
vicky singh
- [Pw_forum] cohesive energy of tungsten
Paolo Giannozzi
- [Pw_forum] cohesive energy of tungsten
vicky singh
- [Pw_forum] elastic properties
kada galami
- [Pw_forum] elastic properties
Eyvaz Isaev
- [Pw_forum] elastic properties
kada galami
- [Pw_forum] elastic properties
Stefano de Gironcoli
- [Pw_forum] elastic properties
Eyvaz Isaev
- [Pw_forum] electron configuration of Ni
Masoud Nahali
- [Pw_forum] electron configuration of Ni
Heather Kulik
- [Pw_forum] electron configuration of Ni
Masoud Nahali
- [Pw_forum] electron configuration of Ni
Paolo Giannozzi
- [Pw_forum] Electron sharing by PW calculations
Giovanni La Penna
- [Pw_forum] error
george manyali
- [Pw_forum] error
Paolo Giannozzi
- [Pw_forum] Example 12
Miguel Martínez
- [Pw_forum] Example 12 (W2AGZ)
W2AGZ
- [Pw_forum] Example 12 (W2AGZ)
Gabriele Sclauzero
- [Pw_forum] Example 12 (W2AGZ)
Lorenzo Paulatto
- [Pw_forum] example07...again
W2AGZ
- [Pw_forum] example07...again
Paolo Giannozzi
- [Pw_forum] example07...again
Eyvaz Isaev
- [Pw_forum] example07...again
Eyvaz Isaev
- [Pw_forum] example07...again
W2AGZ
- [Pw_forum] example07...again
Eyvaz Isaev
- [Pw_forum] Fermi level in DOS
JAIME GUSTAVO RODRIGUEZ ZAVALA
- [Pw_forum] Fermi level in DOS
Lorenzo Paulatto
- [Pw_forum] gdir value
Elie Moujaes
- [Pw_forum] gdir value
Paolo Giannozzi
- [Pw_forum] Ghost States
Phillip Nyawere
- [Pw_forum] Ghost States
Emine Kucukbenli
- [Pw_forum] Ghost States
George Amolo
- [Pw_forum] GIPAW and updates?
Gregor Mali
- [Pw_forum] GIPAW and updates?
Emine Kucukbenli
- [Pw_forum] Happy New Year
Stefano Baroni
- [Pw_forum] hi,effect of temperature
Mahdi Mirnezhad
- [Pw_forum] hi,effect of temperature
Eyvaz Isaev
- [Pw_forum] hi,effect of temperature
Eduardo Ariel Menendez Proupin
- [Pw_forum] how does the calculation scales with number of processors
Stefano de Gironcoli
- [Pw_forum] how does the calculation scales with number of processors
mohnish pandey
- [Pw_forum] how does the calculation scales with number of processors
Paolo Giannozzi
- [Pw_forum] how does the calculation scales with number of processors
mohnish pandey
- [Pw_forum] How to calculate DOS by Hybrid functionals.
Rolf Öttking
- [Pw_forum] How to calculate DOS by Hybrid functionals.
Stefano de Gironcoli
- [Pw_forum] How to estimate the memory requirement of ph.x?
lfhuang
- [Pw_forum] How to estimate the memory requirement of ph.x?
Paolo Giannozzi
- [Pw_forum] How to estimate the memory requirement of ph.x?
lfhuang
- [Pw_forum] HSE
ali kazempour
- [Pw_forum] HSE
Jan Felix Binder
- [Pw_forum] i have a problem with pseudofiles converted from fhi98PP code
patriot pershing
- [Pw_forum] Inconsistencies in the CELL_PARAMETERS - ibrav=5
Marino Vetuschi Zuccolini
- [Pw_forum] Inconsistencies in the CELL_PARAMETERS - ibrav=5
Stefano de Gironcoli
- [Pw_forum] Inconsistencies in the CELL_PARAMETERS - ibrav=5
Stefano de Gironcoli
- [Pw_forum] Inconsistencies in the CELL_PARAMETERS - ibrav=5
Marino Vetuschi Zuccolini
- [Pw_forum] Inconsistencies in the CELL_PARAMETERS - ibrav=5
Marino Vetuschi Zuccolini
- [Pw_forum] Inconsistencies in the CELL_PARAMETERS - ibrav=5
Stefano de Gironcoli
- [Pw_forum] Inconsistencies in the CELL_PARAMETERS - ibrav=5
Marino Vetuschi Zuccolini
- [Pw_forum] Inconsistencies in the CELL_PARAMETERS - ibrav=5
Stefano de Gironcoli
- [Pw_forum] installation problem
Ranjit Thapa
- [Pw_forum] installation problem
Paolo Giannozzi
- [Pw_forum] ion_radius
Riping WANG
- [Pw_forum] ion_radius
Paolo Giannozzi
- [Pw_forum] ion_radius ------------- WAS Re: Pw_forum Digest, Vol 42, Issue 43
Stefano de Gironcoli
- [Pw_forum] iotk error - again
W2AGZ
- [Pw_forum] iotk error - again
Paolo Giannozzi
- [Pw_forum] iotk error - again
W2AGZ
- [Pw_forum] kpoints along sym directions in k-lattice of hexagonal, valence and core charge density in atomic code ?
sonu kumar
- [Pw_forum] lattice parameter of Co
vicky singh
- [Pw_forum] lattice parameter of Co
vicky singh
- [Pw_forum] lattice parameter of Co
Giuseppe Mattioli
- [Pw_forum] Lowdin Charge - sign
David Grifith
- [Pw_forum] Lowdin Charge- sign
David Grifith
- [Pw_forum] Lowdin Charge- sign
Heather Kulik
- [Pw_forum] Lowdin Charge- sign
David Grifith
- [Pw_forum] Lowdin Charge- sign
Stefano de Gironcoli
- [Pw_forum] Measure units in electron-phonon interaction
sama at ns.dcci.unipi.it
- [Pw_forum] Measure units in electron-phonon interaction
Paolo Giannozzi
- [Pw_forum] Measure units in electron-phonon interaction
sama at ns.dcci.unipi.it
- [Pw_forum] mechanical properties
Mahdi Mirnezhad
- [Pw_forum] mechanical properties
Mehmet Topsakal
- [Pw_forum] mechanical properties
lfhuang
- [Pw_forum] Merry Christmas
jiayudai
- [Pw_forum] Model pseudopotential
Mahmoud Payami
- [Pw_forum] Model pseudopotential
Paolo Giannozzi
- [Pw_forum] Model pseudopotential
Mahmoud Payami
- [Pw_forum] modeling junction with Q.E
chaou oum
- [Pw_forum] NEB Calculation with Ti and Graphene
Ettore Baldini Neto
- [Pw_forum] NEB Calculation with Ti and Graphene
Eyvaz Isaev
- [Pw_forum] NEB Calculation with Ti and Graphene
Ettore Baldini Neto
- [Pw_forum] NEB Calculation with Ti and Graphene
Eyvaz Isaev
- [Pw_forum] NEB Calculation with Ti and Graphene
Ettore Baldini Neto
- [Pw_forum] NEB Calculation with Ti and Graphene
Eyvaz Isaev
- [Pw_forum] nelec
W2AGZ
- [Pw_forum] nelec
Paolo Giannozzi
- [Pw_forum] Non-collinear calculations: magnetic moment relaxation
Andrea Dal Corso
- [Pw_forum] Non-collinear calculations: magnetic moment relaxation
Gabriele Sclauzero
- [Pw_forum] Non-collinear calculations: magnetic moment relaxation
Lukashev Pavel
- [Pw_forum] Non-collinear calculations: magnetic moment relaxation
Gabriele Sclauzero
- [Pw_forum] Non-collinear calculations: magnetic moment relaxation
Lukashev Pavel
- [Pw_forum] not running in node
Ranjit Thapa
- [Pw_forum] not running in node
Paolo Giannozzi
- [Pw_forum] not running in node
Oleg Sergeev
- [Pw_forum] nstep not honored in vc-md
Steve Schmerler
- [Pw_forum] nstep not honored in vc-md
Paolo Giannozzi
- [Pw_forum] nstep not honored in vc-md
Steve Schmerler
- [Pw_forum] nstep not honored in vc-md
Paolo Giannozzi
- [Pw_forum] nstep not honored in vc-md
Steve Schmerler
- [Pw_forum] On the doping modeling.
Hongsheng Zhao
- [Pw_forum] openmp in 4.2.1
Timothy Cale
- [Pw_forum] openmp in 4.2.1
Paolo Giannozzi
- [Pw_forum] Oxygen adsorption on graphene
مهدی
- [Pw_forum] Oxygen adsorption on graphene
Masoud Nahali
- [Pw_forum] Oxygen molecule binding energy
elbuesta at icqmail.com
- [Pw_forum] Oxygen molecule binding energy
Nicola Marzari
- [Pw_forum] Oxygen molecule binding energy
Stefano de Gironcoli
- [Pw_forum] Oxygen molecule binding energy
Sandro Scandolo
- [Pw_forum] Oxygen molecule binding energy
Tram Bui
- [Pw_forum] Oxygen molecule binding energy
Eyvaz Isaev
- [Pw_forum] Phonon Calculation
mayank gupta
- [Pw_forum] point charge-spin
David Grifith
- [Pw_forum] point charge-spin
Gabriele Sclauzero
- [Pw_forum] point charge-spin
Giovanni La Penna
- [Pw_forum] point charge-spin
David Grifith
- [Pw_forum] point charge-spin
Stefano de Gironcoli
- [Pw_forum] point charge-spin
Giovanni La Penna
- [Pw_forum] potential parameter
Sohail Ahmad
- [Pw_forum] Problem in Finding x.kpath file in pwtools
priyanka goud
- [Pw_forum] Problem in Finding x.kpath file in pwtools
nazari at iasbs.ac.ir
- [Pw_forum] Problem in Finding x.kpath file in pwtools
Paolo Giannozzi
- [Pw_forum] Problem in Finding x.kpath file in pwtools
改王之王改王之王
- [Pw_forum] Problem in Finding x.kpath file in pwtools
Gabriele Sclauzero
- [Pw_forum] Problems with generation of GGA pseudopotential for Rb
Natalia Pavlenko
- [Pw_forum] pw2wannier fails to deal with USP
soroush pakseresht
- [Pw_forum] pw2wannier fails to deal with USP
Lorenzo Paulatto
- [Pw_forum] pw2wannier fails to deal with USP
soroush pakseresht
- [Pw_forum] Pw_forum Digest, Vol 42, Issue 43
Riping WANG
- [Pw_forum] q2r and electron-phonon interaction
Paolo Giannozzi
- [Pw_forum] q2r and electron-phonon interaction
sama at ns.dcci.unipi.it
- [Pw_forum] q2r and electron-phonon interaction
Paolo Giannozzi
- [Pw_forum] QE and mpich2, Linux
ac.rain at inbox.com
- [Pw_forum] QE and mpich2, Linux
Paolo Giannozzi
- [Pw_forum] QE and mpich2, Linux
ac.rain at inbox.com
- [Pw_forum] QE and mpich2, Linux
Paolo Giannozzi
- [Pw_forum] QE and mpich2, Linux
ac.rain at inbox.com
- [Pw_forum] QE and mpich2, Linux
Gabriele Sclauzero
- [Pw_forum] QE and mpich2, Linux
Paolo Giannozzi
- [Pw_forum] QE and mpich2, Linux
Gabriele Sclauzero
- [Pw_forum] QE and mpich2, Linux
ac.rain at inbox.com
- [Pw_forum] QE and mpich2, Linux
Paolo Giannozzi
- [Pw_forum] Reference of example07 (version 4.2.1)
Xiang-FengZhou
- [Pw_forum] Reference of example07 (version 4.2.1)
Eyvaz Isaev
- [Pw_forum] Reference of example07 (version 4.2.1) (Eyvaz Isaev)
Xiang-FengZhou
- [Pw_forum] Reference of example07 (version 4.2.1) (Eyvaz Isaev)
Eyvaz Isaev
- [Pw_forum] Reference of example07 (version 4.2.1) (Eyvaz Isaev)
Vo, Trinh (388C)
- [Pw_forum] Reference of example07 (version 4.2.1) (Eyvaz Isaev)
Vo, Trinh (388C)
- [Pw_forum] Request
Thaneshwor Kaloni
- [Pw_forum] Request
Eyvaz Isaev
- [Pw_forum] Request
yabraham2 at gmail.com
- [Pw_forum] Restarting nscf calculations
Eduardo Ariel Menendez Proupin
- [Pw_forum] Restarting nscf calculations
Paolo Giannozzi
- [Pw_forum] SCF loop fails to converge when tefield is switched on
soroush pakseresht
- [Pw_forum] SCF loop fails to converge when tefield is switched on
Lorenzo Paulatto
- [Pw_forum] SCF loop fails to converge when tefield is switched on
soroush pakseresht
- [Pw_forum] SCF loop fails to converge when tefield is switched on
soroush pakseresht
- [Pw_forum] SCF loop fails to converge when tefield is switched on
Paolo Giannozzi
- [Pw_forum] set_irr sets incorrect npert when trans=.false. and elph=.true.
Andrea Dal Corso
- [Pw_forum] set_irr sets incorrect npert when trans=.false. and elph=.true.
Alaska Subedi
- [Pw_forum] set_irr sets incorrect npert when trans=.false. and elph=.true.
Alaska Subedi
- [Pw_forum] speed becomes very slow after some electronic or ionic relaxation cycles
Gabriele Sclauzero
- [Pw_forum] speed becomes very slow after some electronic or ionic relaxation cycles
mohnish pandey
- [Pw_forum] topological analysis(critic)
nazari at iasbs.ac.ir
- [Pw_forum] topological analysis(critic)
Eyvaz Isaev
- [Pw_forum] topological analysis(critic)
nazari at iasbs.ac.ir
- [Pw_forum] topological analysis(critic)
Eyvaz Isaev
- [Pw_forum] topological analysis(critic)
Eyvaz Isaev
- [Pw_forum] Total energy convergence
mayank gupta
- [Pw_forum] Total energy convergence
Eyvaz Isaev
- [Pw_forum] wannier calculation
wumindt2
- [Pw_forum] wannier calculation
soroush pakseresht
- [Pw_forum] wannier function
wumindt2
- [Pw_forum] wannier function
wumindt2
- [Pw_forum] wannier function
Nicola Marzari
- [Pw_forum] wannier function
wumindt2
- [Pw_forum] wannier function
soroush pakseresht
- [Pw_forum] WanT
Mansoureh Pashangpour
- [Pw_forum] WanT (fwd)
Andrea Ferretti
Last message date:
Fri Dec 31 17:50:27 CET 2010
Archived on: Fri Dec 31 17:50:47 CET 2010
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