Messages by Date
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2012/04/12
[Pw_forum] Force criteria for relaxation
Guido Fratesi
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2012/04/12
[Pw_forum] Force criteria for relaxation
Payam Norouzzadeh
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2012/04/12
[Pw_forum] hybrid phonons
Giuseppe Mattioli
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2012/04/12
[Pw_forum] pp.x problem and doubts related to the point keyword
Giuseppe Mattioli
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2012/04/12
[Pw_forum] Any Norm-conserved PP database for Pwscf?
GAO Zhe
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2012/04/12
[Pw_forum] Serial Diagonalization
Paul Jennings
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2012/04/12
[Pw_forum] Any Norm-conserved PP database for Pwscf?
Lorenzo Paulatto
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2012/04/12
[Pw_forum] relativitic pseudopotential for Bi, PZ approximation
Peng Tao
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2012/04/12
[Pw_forum] pp.x problem and doubts related to the point keyword
Davide Tiana
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2012/04/12
[Pw_forum] Any Norm-conserved PP database for Pwscf?
Paolo Giannozzi
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2012/04/12
[Pw_forum] relativitic pseudopotential for Bi, PZ approximation
Paolo Giannozzi
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2012/04/12
[Pw_forum] Any Norm-conserved PP database for Pwscf?
GAO Zhe
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2012/04/12
[Pw_forum] relativitic pseudopotential for Bi, PZ approximation
Nicola Marzari
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2012/04/11
[Pw_forum] Any Norm-conserved PP database for Pwscf?
Sheleon Zhang
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2012/04/11
[Pw_forum] relativitic pseudopotential for Bi, PZ approximation
Stefano de Gironcoli
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2012/04/11
[Pw_forum] relativitic pseudopotential for Bi, PZ approximation
Peng Tao
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2012/04/11
[Pw_forum] relativitic pseudopotential for Bi, PZ approximation
Nicola Marzari
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2012/04/11
[Pw_forum] relativitic pseudopotential for Bi, PZ approximation
Axel Kohlmeyer
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2012/04/11
[Pw_forum] relativitic pseudopotential for Bi, PZ approximation
Peng Tao
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2012/04/11
[Pw_forum] relativitic pseudopotential for Bi, PZ approximation
ramzi alaya
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2012/04/11
[Pw_forum] Potassium Ultrasoft pseudopotential with PBE
Guido Fratesi
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2012/04/11
[Pw_forum] Query on band crossing
Nicola Marzari
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2012/04/11
[Pw_forum] Querry abou the kpoints in transport calculations
pankaj sahota
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2012/04/10
[Pw_forum] Query on band crossing
Ajit Vallabhaneni
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2012/04/10
[Pw_forum] problems modeling H2 adsorption on boron doped graphene sheet
Janet Wong
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2012/04/10
[Pw_forum] ph.x on BG/P: does not seem to be functional
Latévi Max LAWSON DAKU
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2012/04/10
[Pw_forum] How to parallelize phonons
William Parker
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2012/04/10
[Pw_forum] Error in running the pwcond.x
Paolo Giannozzi
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2012/04/10
[Pw_forum] problem with average.x (average potential) calculation
Paolo Giannozzi
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2012/04/10
[Pw_forum] ph.x on BG/P: does not seem to be functional
Paolo Giannozzi
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2012/04/10
[Pw_forum] ph.x on BG/P: does not seem to be functional
Latévi Max LAWSON DAKU
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2012/04/10
[Pw_forum] ph.x on BG/P: does not seem to be functional
Latévi Max LAWSON DAKU
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2012/04/10
[Pw_forum] xcrysden
Abolore Musari
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2012/04/10
[Pw_forum] GW
Mansoureh Pashangpour
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2012/04/09
[Pw_forum] problem with average.x (average potential) calculation
Tram Bui
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2012/04/09
[Pw_forum] Ba pseudopotential for spin-orbit calculations
Eduardo Ariel Menendez Proupin
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2012/04/09
[Pw_forum] Error in running the pwcond.x
pankaj sahota
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2012/04/08
[Pw_forum] Error in running the pwcond.x
pankaj sahota
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2012/04/08
[Pw_forum] Pw_forum Digest, Vol 58, Issue 9
meril...@gmail.com
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2012/04/08
[Pw_forum] ekphon q-points and kpoint.x mesh does not match
bahadir
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2012/04/08
[Pw_forum] help on convergence
GAO Zhe
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2012/04/08
[Pw_forum] Phonon frequency
Axel Kohlmeyer
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2012/04/08
[Pw_forum] Phonon frequency
henry odhiambo
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2012/04/08
[Pw_forum] help on convergence
Axel Kohlmeyer
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2012/04/08
[Pw_forum] convergence for lattice parameter
Giovani Faccin
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2012/04/08
[Pw_forum] made nanowire
Axel Kohlmeyer
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2012/04/08
[Pw_forum] convergence for lattice parameter
funmi ayedun
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2012/04/08
[Pw_forum] help on convergence
bamidele ibrahim
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2012/04/08
[Pw_forum] made nanowire
samad zare
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2012/04/08
[Pw_forum] band calculation
Maryam Jamali
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2012/04/07
[Pw_forum] loop and GGA
Hua Pan
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2012/04/06
[Pw_forum] loop and GGA
Hua Pan
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2012/04/05
[Pw_forum] Extractring wavefunctions from complex band calculation
Pavel V. Akulov
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2012/04/05
[Pw_forum] Potassium Ultrasoft pseudopotential with PBE
李斌
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2012/04/05
[Pw_forum] Re
susanta tripathy
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2012/04/05
[Pw_forum] Is it possible for all-electron calculation on anions with ld1.x?
Paolo Giannozzi
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2012/04/05
[Pw_forum] Is it possible for all-electron calculation on anions with ld1.x?
Nicola Marzari
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2012/04/05
[Pw_forum] Is it possible for all-electron calculation on anions with ld1.x?
陶鹏
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2012/04/05
[Pw_forum] Is it possible for all-electron calculation on anions with ld1.x?
Nicola Marzari
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2012/04/05
[Pw_forum] Is it possible for all-electron calculation on anions with ld1.x?
陶鹏
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2012/04/04
[Pw_forum] How to plot the potential curve during pseudopotential generation?
Lorenzo Paulatto
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2012/04/04
[Pw_forum] How to plot the potential curve during pseudopotential generation?
陶鹏
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2012/04/04
[Pw_forum] How to plot the potential curve during pseudopotential generation?
Lorenzo Paulatto
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2012/04/04
[Pw_forum] How to plot the potential curve during pseudopotential generation?
GAO Zhe
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2012/04/04
[Pw_forum] How to plot the potential curve during pseudopotential generation?
陶鹏
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2012/04/04
[Pw_forum] (no subject)
Amir hosseini
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2012/04/03
[Pw_forum] pseudopotential for silver
Paolo Giannozzi
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2012/04/03
[Pw_forum] electrostatic potential in CP calculation
Paolo Giannozzi
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2012/04/02
[Pw_forum] electrostatic potential in CP calculation
jia chen
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2012/04/01
[Pw_forum] problem in generating pseudopotential
Lorenzo Paulatto
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2012/04/01
[Pw_forum] pseudopotential for silver
Никита Вакула
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2012/03/31
[Pw_forum] How to optimize a hexagonal closest-packed (hcp) structure?
Stefano Baroni
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2012/03/31
[Pw_forum] How to optimize a hexagonal closest-packed (hcp) structure?
Romeda Azeen
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2012/03/30
[Pw_forum] problem in generating pseudopotential
陶鹏
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2012/03/30
[Pw_forum] problem in generating pseudopotential
陶鹏
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2012/03/30
[Pw_forum] gam.lines file problem and suggestion for a fix
Paolo Giannozzi
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2012/03/30
[Pw_forum] dual spin polarization
nedya.fari...@ui.ac.id
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2012/03/30
[Pw_forum] test case with structure relaxation
Wei Lai
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2012/03/30
[Pw_forum] test case with structure relaxation
Wei Lai
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2012/03/30
[Pw_forum] regarding to SOC
ramzi alaya
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2012/03/30
[Pw_forum] test case with structure relaxation
Paolo Giannozzi
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2012/03/30
[Pw_forum] error in the phonon calculation for LO-TO splitting with spin-orbit coupling
Luo Xin (IHPC)
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2012/03/29
[Pw_forum] gam.lines file problem and suggestion for a fix
bahadir
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2012/03/29
[Pw_forum] gam.lines file problem and suggestion for a fix
bahadir
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2012/03/29
[Pw_forum] test case with structure relaxation
Wei Lai
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2012/03/29
[Pw_forum] control of relaxation procedure
Payam Norouzzadeh
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2012/03/29
[Pw_forum] How to extract high symmetry kpoints from SCF calculation
Michael Mehl
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2012/03/29
[Pw_forum] error in the phonon calculation for LO-TO splitting with spin-orbit coupling
Luo Xin (IHPC)
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2012/03/29
[Pw_forum] How to extract high symmetry kpoints from SCF calculation
Giuseppe Mattioli
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2012/03/29
[Pw_forum] regarding to SOC
Thaneshwor Kaloni
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2012/03/28
[Pw_forum] How to extract high symmetry kpoints from SCF calculation
Olayinka, Samson A.
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2012/03/28
[Pw_forum] How to parallelize phonons
William Parker
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2012/03/28
[Pw_forum] How to parallelize phonons
"Alejandro Rébola"
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2012/03/28
[Pw_forum] How to parallelize phonons
Paolo Giannozzi
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2012/03/28
[Pw_forum] How to parallelize phonons
Paolo Giannozzi
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2012/03/28
[Pw_forum] How to parallelize phonons
Paolo Giannozzi
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2012/03/28
[Pw_forum] How to parallelize phonons
"Alejandro Rébola"
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2012/03/28
[Pw_forum] How to parallelize phonons
William Parker
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2012/03/28
[Pw_forum] control of relaxation procedure
Payam Norouzzadeh
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2012/03/28
[Pw_forum] test case with structure relaxation
Paolo Giannozzi
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2012/03/28
[Pw_forum] How to parallelize phonons
"Alejandro Rébola"
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2012/03/28
[Pw_forum] test case with structure relaxation
Wei Lai
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2012/03/28
[Pw_forum] question on electron phonon calculations.
Elie M
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2012/03/28
[Pw_forum] NEB "spring constants"
Vic Bermudez
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2012/03/28
[Pw_forum] test case with structure relaxation
Giuseppe Mattioli
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2012/03/28
[Pw_forum] How to get Fermi energy applying electric field
Thaneshwor Kaloni
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2012/03/28
[Pw_forum] test case with structure relaxation
Wei Lai
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2012/03/28
[Pw_forum] Tow question about band gap and occupations= 'smearing or fixed
bramha pandey
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2012/03/28
[Pw_forum] electron-phonon matrix elements for molecules
Marci
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2012/03/28
[Pw_forum] Tow question about band gap and occupations= 'smearing or fixed
Giuseppe Mattioli
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2012/03/28
[Pw_forum] Tow question about band gap and occupations= 'smearing or fixed
bramha pandey
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2012/03/28
[Pw_forum] xcrysden
Tone Kokalj
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2012/03/28
[Pw_forum] Tow question about band gap and occupations= 'smearing or fixed
Nicola Marzari
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2012/03/28
[Pw_forum] Tow question about band gap and occupations= 'smearing or fixed
sufyan
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2012/03/27
[Pw_forum] Input for lambda.x execution for el-ph coupling
Elie M
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2012/03/27
[Pw_forum] Input for lambda.x execution for el-ph coupling
bahadir
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2012/03/27
[Pw_forum] Input for lambda.x execution for el-ph coupling
Elie M
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2012/03/27
[Pw_forum] Input for lambda.x execution for el-ph coupling
bahadir
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2012/03/27
[Pw_forum] Input for lambda.x execution for el-ph coupling
Elie M
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2012/03/27
[Pw_forum] xcrysden
ramzi alaya
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2012/03/27
[Pw_forum] Fwd: [xcrysden]:how to get the output structure file as xyz format
Bertrand SITAMTZE
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2012/03/27
[Pw_forum] Fwd: [xcrysden]:how to get the output structure file as xyz format
Giuseppe Mattioli
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2012/03/27
[Pw_forum] problems with band structure calculations for SiC between ibrav 2 and ibrav 0
Paolo Giannozzi
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2012/03/27
[Pw_forum] Problems in running check-pw.x.j
Paolo Giannozzi
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2012/03/27
[Pw_forum] Problems in running check-pw.x.j
Lorenzo Paulatto
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2012/03/27
[Pw_forum] Problems in running check-pw.x.j
Carlo Nervi
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2012/03/26
[Pw_forum] error two atoms overlap
GAO Zhe
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2012/03/26
[Pw_forum] error two atoms overlap
Axel Kohlmeyer
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2012/03/26
[Pw_forum] error two atoms overlap
mohamed makhyoun
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2012/03/26
[Pw_forum] Fwd: [xcrysden]:how to get the output structure file as xyz format
chengyu yang
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2012/03/26
[Pw_forum] [xcrysden]:how to get the output structure file as xyz format
chengyu yang
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2012/03/26
[Pw_forum] Problems in running check-pw.x.j
Paolo Giannozzi
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2012/03/26
[Pw_forum] Problems in running check-pw.x.j
Abhinav 122
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2012/03/25
[Pw_forum] error in reading namelist system
Paolo Giannozzi
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2012/03/25
[Pw_forum] Input for lambda.x execution for el-ph coupling
bahadir
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2012/03/25
[Pw_forum] Input for lambda.x execution for el-ph coupling
Elie M
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2012/03/25
[Pw_forum] error in reading namelist system
Elie M
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2012/03/25
[Pw_forum] Problem with QE4.0.3
Ajit Vallabhaneni
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2012/03/25
[Pw_forum] Problem with QE4.0.3
Paolo Giannozzi
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2012/03/25
[Pw_forum] New version of Quantum ESPRESSO (v0.6, r8825) has been released
Filippo Spiga
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2012/03/25
[Pw_forum] Problem with QE4.0.3
Ajit Vallabhaneni
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2012/03/25
[Pw_forum] neb error
Paolo Giannozzi
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2012/03/25
[Pw_forum] neb error
Ihsan Erikat
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2012/03/25
[Pw_forum] Problem with QE4.0.3
GAO Zhe
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2012/03/25
[Pw_forum] Problem with QE4.0.3
Ajit Vallabhaneni
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2012/03/25
[Pw_forum] neb error
Paolo Giannozzi
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2012/03/25
[Pw_forum] neb error
Ihsan Erikat
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2012/03/25
[Pw_forum] error in reading namelist system
Paolo Giannozzi
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2012/03/24
[Pw_forum] error in reading namelist system
GAO Zhe
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2012/03/24
[Pw_forum] error in reading namelist system
GAO Zhe
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2012/03/24
[Pw_forum] problem with relax convergence in SnO2(110) surface calculation
Paolo Giannozzi
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2012/03/24
[Pw_forum] Consideration of Temperature in equilibrium system(T=0, P=0)
bramha pandey
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2012/03/24
[Pw_forum] problem with relax convergence in SnO2(110) surface calculation
Victor Meng'wa
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2012/03/24
[Pw_forum] Consideration of Temperature in equilibrium system(T=0, P=0)
Nicola Marzari
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2012/03/23
[Pw_forum] Consideration of Temperature in equilibrium system(T=0, P=0)
bramha pandey
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2012/03/23
[Pw_forum] problems with band structure calculations for SiC between ibrav 2 and ibrav 0
Tram Bui
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2012/03/23
[Pw_forum] runtime error for GWW in example01-benzene
Eduardo Ariel Menendez Proupin
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2012/03/23
[Pw_forum] segmentation fault
Paolo Giannozzi
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2012/03/22
[Pw_forum] segmentation fault
satyananda chab
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2012/03/22
[Pw_forum] Small value of stress at equilibrium (T=0,P=0)
bramha pandey
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2012/03/22
[Pw_forum] error in reading namelist system
Gabriele Sclauzero
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2012/03/22
[Pw_forum] error in reading namelist system
Elie M
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2012/03/22
[Pw_forum] error in reading namelist system
Ajit Vallabhaneni
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2012/03/22
[Pw_forum] Starting charge for hydrogen using different PP
Axel Kohlmeyer
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2012/03/22
[Pw_forum] Starting charge for hydrogen using different PP
PJ Ren
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2012/03/22
[Pw_forum] error in reading namelist system
Elie M
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2012/03/22
[Pw_forum] Fortran compilation error
Elie M
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2012/03/22
[Pw_forum] Small value of stress at equilibrium (T=0,P=0)
Eduardo Ariel Menendez Proupin
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2012/03/22
[Pw_forum] Small value of stress at equilibrium (T=0,P=0)
bramha pandey
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2012/03/22
[Pw_forum] Is variable-cell metadynamics implemented in PWSCF or Plumed?
Axel Kohlmeyer
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2012/03/22
[Pw_forum] Is variable-cell metadynamics implemented in PWSCF or Plumed?
Kiss, Ioan
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2012/03/22
[Pw_forum] Rydberg to kJ/mole
Eduardo Ariel Menendez Proupin
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2012/03/22
[Pw_forum] Fortran compilation error
Abdeslam HOUARI
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2012/03/22
[Pw_forum] About DFPT
Paolo Giannozzi
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2012/03/22
[Pw_forum] Rydberg to KJ/mole
Paolo Giannozzi
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2012/03/22
[Pw_forum] Rydberg to KJ/mole - polymorphs
Lorenzo Paulatto
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2012/03/22
[Pw_forum] Rydberg to KJ/mole
Guntram Schmidt
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2012/03/21
[Pw_forum] Fortran compilation error
Axel Kohlmeyer
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2012/03/21
[Pw_forum] Fortran compilation error
Elie M
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2012/03/21
[Pw_forum] About DFPT
Caloma Trumica
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2012/03/21
[Pw_forum] vc-relax
Paolo Giannozzi
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2012/03/21
[Pw_forum] Rydberg to KJ/mole
Paolo Giannozzi
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2012/03/21
[Pw_forum] Fwd: phonon dos
bhabya sahoo
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2012/03/21
[Pw_forum] Rydberg to KJ/mole
Alex Kutana
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2012/03/21
[Pw_forum] Rydberg to KJ/mole - polymorphs
Guntram Schmidt
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2012/03/21
[Pw_forum] Rydberg to KJ/mole
Tone Kokalj
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2012/03/21
[Pw_forum] Rydberg to KJ/mole
Guntram Schmidt
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2012/03/21
[Pw_forum] vc-relax
Paolo Giannozzi
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2012/03/20
[Pw_forum] vc-relax
Cao TF
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2012/03/20
[Pw_forum] pseudo-PP suitable for gipaw calculation
mohamed makhyoun
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2012/03/20
[Pw_forum] e-p calculation on customised K-mesh
Paolo Giannozzi
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2012/03/20
[Pw_forum] vc-relax "insulators"
crispulo enrique deluque toro
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2012/03/20
[Pw_forum] e-p calculation on customised K-mesh
Ajit Vallabhaneni
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2012/03/20
[Pw_forum] Problem with scf convergence
elbue...@icqmail.com
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2012/03/20
[Pw_forum] Starting charge for hydrogen using different PP
PJ Ren
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2012/03/20
[Pw_forum] Problem with scf convergence
Simon Binnie
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2012/03/20
[Pw_forum] Problem with scf convergence
Jonathan Trinastic
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2012/03/20
[Pw_forum] Fwd: phonon dos
bhabya sahoo
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2012/03/20
[Pw_forum] phonon dos
bhabya sahoo
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2012/03/20
[Pw_forum] Calculation of dynamical matrices
Paolo Giannozzi