October 2010 Archives by date
Starting: Fri Oct 1 09:43:30 CEST 2010
Ending: Sun Oct 31 22:13:24 CET 2010
Messages: 201
- [Pw_forum] parallel machine
Paolo Giannozzi
- [Pw_forum] the keyword in the pw.x
Paolo Giannozzi
- [Pw_forum] EXX on 1D supercells fail
Paolo Giannozzi
- [Pw_forum] [SOLVED ?] Re: weird phonon frequencies for 3X 3X 1 KPOINTS
Gabriele Sclauzero
- [Pw_forum] Calculating g-tensor using gipaw
Aurab
- [Pw_forum] parallel version
mayank gupta
- [Pw_forum] Problem running EXX_example
Raji Abdulrafiu
- [Pw_forum] Problem running EXX_example
Paolo Giannozzi
- [Pw_forum] Bilayer graphene with an electric field applied
Elie Moujaes
- [Pw_forum] Question regarding the charge density
Somnath
- [Pw_forum] how to choose bds in PWCOND?
Manoj Srivastava
- [Pw_forum] Potentials between two charged particles
Baowei Liu
- [Pw_forum] relaxation and TS
Stefano Baroni
- [Pw_forum] job vacancy
Stefano Baroni
- [Pw_forum] Fwd: job vacancy
Stefano Baroni
- [Pw_forum] negative values in XANES (jiayu dai)
jiayudai
- [Pw_forum] d3 errors in file reading
matthieu verstraete
- [Pw_forum] how to choose bds in PWCOND?
Gabriele Sclauzero
- [Pw_forum] Potentials between two charged particles
Stefano de Gironcoli
- [Pw_forum] Potentials between two charged particles
Baowei Liu
- [Pw_forum] Potentials between two charged particles
Stefano de Gironcoli
- [Pw_forum] Request about the "real" total energy
steve ndengué
- [Pw_forum] Request about the "real" total energy
Stefano de Gironcoli
- [Pw_forum] Request about the "real" total energy
Nicola Marzari
- [Pw_forum] Displacements corresponding to -ve Phonon modes
Bipul Rakshit
- [Pw_forum] Potentials between two charged particles
Baowei Liu
- [Pw_forum] problem with Xspectra
wumindt2
- [Pw_forum] Displacements corresponding to -ve Phonon modes
Stefano Baroni
- [Pw_forum] problem with Xspectra
matteo calandra
- [Pw_forum] Si diamond-cubic to beta-Sn transformation
Daryl Chrzan
- [Pw_forum] problem with Xspectra
wumindt2
- [Pw_forum] Si diamond-cubic to beta-Sn transformation
Mike Mehl
- [Pw_forum] Si diamond-cubic to beta-Sn transformation
Daryl Chrzan
- [Pw_forum] split q for electron-phonon coupling calculations
Mithra Chan
- [Pw_forum] split q for electron-phonon coupling calculations
Dal Corso Andrea
- [Pw_forum] split q for electron-phonon coupling calculations
Mithra Chan
- [Pw_forum] problem with Xspectra
matteo calandra
- [Pw_forum] USPP creation using ld1.x
HABIBI Parwana
- [Pw_forum] USPP creation using ld1.x
Lorenzo Paulatto
- [Pw_forum] Differing bond lengths from relax calculation
Izaak Williamson
- [Pw_forum] Si diamond-cubic to beta-Sn transformation
mohnish pandey
- [Pw_forum] Question about Young's modulus
Mahdi Mirnezhad
- [Pw_forum] Differing bond lengths from relax calculation
Giuseppe Mattioli
- [Pw_forum] Question regarding the charge density
Paolo Giannozzi
- [Pw_forum] Negative rho is large
mayank gupta
- [Pw_forum] plot the wave functions
shudong wang
- [Pw_forum] Si diamond-cubic to beta-Sn transformation
Paolo Giannozzi
- [Pw_forum] plot the wave functions
Jan Felix Binder
- [Pw_forum] Si diamond-cubic to beta-Sn transformation
Daryl Chrzan
- [Pw_forum] Si diamond-cubic to beta-Sn transformation
Daryl Chrzan
- [Pw_forum] Si diamond-cubic to beta-Sn transformation
Paolo Giannozzi
- [Pw_forum] Si diamond-cubic to beta-Sn transformation
Mike Mehl
- [Pw_forum] Some questions about IFC from PWSCF
john Bob
- [Pw_forum] Xspectra calculation
wumindt2
- [Pw_forum] Some questions about IFC from PWSCF
Stefano de Gironcoli
- [Pw_forum] Xspectra calculation
matteo calandra
- [Pw_forum] Xspectra calculation
wumindt2
- [Pw_forum] Way to do calculation using charge density of coarse grid for fine grid...
mohnish pandey
- [Pw_forum] Way to do calculation using charge density of coarse grid for fine grid...
Paolo Giannozzi
- [Pw_forum] Xspectra calculation (wumindt2)
Matteo Calandra
- [Pw_forum] Some questions about IFC from PWSCF
john Bob
- [Pw_forum] simulation of poisson effect in thin film
Wong Kelvin
- [Pw_forum] Some questions about IFC from PWSCF
Stefano de Gironcoli
- [Pw_forum] Some questions about IFC from PWSCF
john Bob
- [Pw_forum] Xspectra calculation (wumindt2)
wumindt2
- [Pw_forum] Pw_forum Digest, Vol 40, Issue 19
matteo calandra
- [Pw_forum] cohesive energy
Shyam Khambholja
- [Pw_forum] Question about Young's modulus
Mahdi Mirnezhad
- [Pw_forum] Question about Young's modulus
Stefano de Gironcoli
- [Pw_forum] cohesive energy
Stefano de Gironcoli
- [Pw_forum] pw.x crash on LSF/mvapich
Kiss, Ioan
- [Pw_forum] Pw_forum Digest, Vol 40, Issue 20
Shyam Khambholja
- [Pw_forum] cohesive energy
Stefano de Gironcoli
- [Pw_forum] LDA+U calculation, difference in U values of one sort of atom.
Maxim
- [Pw_forum] LDA+U calculation, difference in U values of one sort of atom.
Nicola Marzari
- [Pw_forum] About fhi2UPF.x
shudong wang
- [Pw_forum] About fhi2UPF.x
Paolo Giannozzi
- [Pw_forum] About fhi2UPF.x
Gabriele Sclauzero
- [Pw_forum] pw.x crash on LSF/mvapich
Paolo Giannozzi
- [Pw_forum] a questoin about pressure and bulk modulus of system
meysam pazoki
- [Pw_forum] enthalpy of adsorbtion of o2 molecule on a ZnO supercell
meysam pazoki
- [Pw_forum] enthalpy of adsorbtion of o2 molecule on a ZnO supercell
mohnish pandey
- [Pw_forum] Pw_forum Digest, Vol 40, Issue 20
Tram Bui
- [Pw_forum] Pw_forum Digest, Vol 40, Issue 20
Duy Le
- [Pw_forum] Choice of cutoff (was: Pw_forum Digest, Vol 40, Issue 20)
Paolo Giannozzi
- [Pw_forum] enthalpy of adsorbtion of o2 molecule on a ZnO supercell
Prasenjit Ghosh
- [Pw_forum] problem in generation of PP with semicore states?
sonu kumar
- [Pw_forum] a questoin about pressure and bulk modulus of system
Stefano Baroni
- [Pw_forum] perdew zunger pseudo potential for Sc,Cr and V.
george manyali
- [Pw_forum] enthalpy of adsorbtion of o2 molecule on a ZnO supercell
meysam pazoki
- [Pw_forum] a questoin about pressure and bulk modulus of system
meysam pazoki
- [Pw_forum] enthalpy of adsorbtion of o2 molecule on a ZnO supercell
Prasenjit Ghosh
- [Pw_forum] a questoin about pressure and bulk modulus of system
Stefano Baroni
- [Pw_forum] Bond-order-corrected (or BOLS) pseudopotentials
Cristian Degli Esposti Boschi
- [Pw_forum] a questoin about pressure and bulk modulus of system
Stefano Baroni
- [Pw_forum] Bond-order-corrected (or BOLS) pseudopotentials
Cristian Degli Esposti Boschi
- [Pw_forum] a questoin about pressure and bulk modulus of system
Stefano Baroni
- [Pw_forum] calculation of transition level
kajal jindal
- [Pw_forum] EXX on 1D supercells fail - solved
Madan Mithra. L. M
- [Pw_forum] enthalpy of adsorbtion of o2 molecule on a ZnO
meysam pazoki
- [Pw_forum] k_point for sheet in bands calculation
Farzad Molani
- [Pw_forum] Again: unable( impossible ) to generation PP with semicore states and NLCC ?
sonu kumar
- [Pw_forum] Again: unable( impossible ) to generation PP with semicore states and NLCC ?
Duy Le
- [Pw_forum] EXX on 1D supercells fail - solved
Paolo Giannozzi
- [Pw_forum] k_point for sheet in bands calculation
Duy Le
- [Pw_forum] Zn PAW pseudopotential
Jie Jiang
- [Pw_forum] a question about pressure of system
meysam pazoki
- [Pw_forum] Too large susceptibility in NMR/ g-tensor calculations using GIPAW
Aurab
- [Pw_forum] Too large susceptibility in NMR/ g-tensor calculations using GIPAW
Davide Ceresoli
- [Pw_forum] R: Too large susceptibility in NMR/ g-tensor calculationsusing GIPAW
anna.ferrari at unito.it
- [Pw_forum] Again: unable( impossible ) to generation PP with semicore states and NLCC ?
sonu kumar
- [Pw_forum] Again: unable( impossible ) to generation PP with semicore states and NLCC ?
Paolo Giannozzi
- [Pw_forum] Xspectra calculation (wumindt2)
wumindt2
- [Pw_forum] optical properties
Shyam Khambholja
- [Pw_forum] How to draw the wave function
loc duong ding
- [Pw_forum] k_point for sheet in bands calculation
Gabriele Sclauzero
- [Pw_forum] How to draw the wave function
Gabriele Sclauzero
- [Pw_forum] xspectra calculation (wumindt2)
Matteo Calandra
- [Pw_forum] Again: unable( impossible ) to generation PP with semicore states and NLCC ?
sonu kumar
- [Pw_forum] network problem for parallel calculations
Mithra Chan
- [Pw_forum] network problem for parallel calculations
Lorenzo Paulatto
- [Pw_forum] network problem for parallel calculations
Mithra Chan
- [Pw_forum] network problem for parallel calculations
Mithra Chan
- [Pw_forum] network problem for parallel calculations
Paolo Giannozzi
- [Pw_forum] Bug in PlotPhon
Huiqun Zhou
- [Pw_forum] Pw_forum Digest, Vol 40, Issue 29
loc duong ding
- [Pw_forum] Pw_forum Digest, Vol 40, Issue 29
Stefano de Gironcoli
- [Pw_forum] Bug in PlotPhon
Eyvaz Isaev
- [Pw_forum] xspectra calculation (wumindt2)
wumindt2
- [Pw_forum] calculation error
archygu
- [Pw_forum] xspectra calculation
Matteo Calandra
- [Pw_forum] xspectra calculation
wumindt2
- [Pw_forum] How to draw the wave function
loc duong ding
- [Pw_forum] Nscf calculation problem
wumindt2
- [Pw_forum] xspectra calculation
jiayudai
- [Pw_forum] calculation error
Paolo Giannozzi
- [Pw_forum] Nscf calculation problem
Paolo Giannozzi
- [Pw_forum] How to draw the wave function
Paolo Giannozzi
- [Pw_forum] xspectra calculation
Matteo Calandra
- [Pw_forum] pseudopotential
wumindt2
- [Pw_forum] pseudopotential
Paolo Giannozzi
- [Pw_forum] xspectra calculation
Matteo Calandra
- [Pw_forum] xspectra calculation
jiayudai
- [Pw_forum] gipaw.x
clie at aphy.iphy.ac.cn
- [Pw_forum] Guidelines for posting
Paolo Giannozzi
- [Pw_forum] gipaw.x
Davide Ceresoli
- [Pw_forum] electron-phonon interaction in semiconductor
Lihong shi
- [Pw_forum] question about pseudo and lowdin analysis
Cyrille Barreteau
- [Pw_forum] How to draw the wave function
loc duong ding
- [Pw_forum] Nscf calculation problem
Duy Le
- [Pw_forum] question about pseudo and lowdin analysis
Paolo Giannozzi
- [Pw_forum] How to draw the wave function
Paolo Giannozzi
- [Pw_forum] positive fermi energy
david grifith
- [Pw_forum] RE : positive fermi energy
BARRETEAU Cyrille
- [Pw_forum] electron-phonon interaction in semiconductor
Stefano Baroni
- [Pw_forum] Supercell in GWW calculations
shudong wang
- [Pw_forum] xspectra calculation
wumindt2
- [Pw_forum] RE : question about pseudo and lowdin analysis
BARRETEAU Cyrille
- [Pw_forum] positive Fermi energy
david grifith
- [Pw_forum] Supercell in GWW calculations
Mehmet Topsakal
- [Pw_forum] RE : positive Fermi energy
BARRETEAU Cyrille
- [Pw_forum] positive Fermi energy
Paolo Giannozzi
- [Pw_forum] positive Fermi energy
david grifith
- [Pw_forum] Energy in output
Xiaochuan Ge
- [Pw_forum] Energy in output
Paolo Giannozzi
- [Pw_forum] positive Fermi energy
Paolo Giannozzi
- [Pw_forum] Supercell in GWW calculations
Geoffrey Stenuit
- [Pw_forum] RE : positive Fermi energy
Nicola Marzari
- [Pw_forum] vc-relax output
Seyed Mojtaba Rezaei Sani
- [Pw_forum] vc-relax-temperature
ali kazempour
- [Pw_forum] positive Fermi energy
David Grifith
- [Pw_forum] How to draw the wave function
loc duong ding
- [Pw_forum] The problem of calculating electron localization function (ELF) in QE-4.2.1
jiayudai
- [Pw_forum] How to draw the wave function
Gabriele Sclauzero
- [Pw_forum] batch file
B. Koa
- [Pw_forum] batch file
Lorenzo Paulatto
- [Pw_forum] problem in electron localization function
chenjie gu
- [Pw_forum] The problem of calculating electron localization function (ELF) in QE-4.2.1
chenjie gu
- [Pw_forum] anything wrong with my wannier calculation?
Mithra Chan
- [Pw_forum] vc-relax-temperature
Paolo Giannozzi
- [Pw_forum] anything wrong with my wannier calculation?
Nicola Marzari
- [Pw_forum] 'Tetrahedra' and 'scf'
Максим Попов
- [Pw_forum] 'Tetrahedra' and 'scf'
Paolo Giannozzi
- [Pw_forum] 'Tetrahedra' and 'scf'
Nicola Marzari
- [Pw_forum] 'Tetrahedra' and 'scf'
Максим Попов
- [Pw_forum] a2F calculation
HASAN SAHİN
- [Pw_forum] a2F calculation
Eyvaz Isaev
- [Pw_forum] 'Tetrahedra' and 'scf'
Eduardo Ariel Menendez Proupin
- [Pw_forum] Brillouin Zone for my supercell
R.C.Pasianot
- [Pw_forum] Brillouin Zone for my supercell
Elie Moujaes
- [Pw_forum] Brillouin Zone for my supercell
Duy Le
- [Pw_forum] 'Tetrahedra' and 'scf'
Paolo Giannozzi
- [Pw_forum] The problem of calculating electron localization function (ELF) in QE-4.2.1
Paolo Giannozzi
- [Pw_forum] Brillouin Zone for my supercell
Eyvaz Isaev
- [Pw_forum] Brillouin Zone for my supercell
isaac motochi
- [Pw_forum] Brillouin Zone for my supercell
Elie Moujaes
- [Pw_forum] norm conserving pseudopotential with multiple projectors and semicores
Sangkook Choi
- [Pw_forum] (no subject)
amar shugani
- [Pw_forum] GDIS
B. Koa
- [Pw_forum] GDIS
Stefano de Gironcoli
- [Pw_forum] GDIS
Duy Le
Last message date:
Sun Oct 31 22:13:24 CET 2010
Archived on: Sun Oct 31 22:14:14 CET 2010
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