pw_forum
Thread
Date
Earlier messages
Later messages
Messages by Thread
[Pw_forum] disentanglement in Wannier90
Hanghui Chen
[Pw_forum] disentanglement in Wannier90
Nicola Marzari
[Pw_forum] conversion .xml
farouk boutaiba
[Pw_forum] ..
Yongsheng Zhang
[Pw_forum] ..
Yongsheng Zhang
[Pw_forum] Free energy and entropy
Alex Sham
[Pw_forum] Free energy and entropy
Axel Kohlmeyer
[Pw_forum] imaginary phonon frequency for different degauss
Miao Gao
[Pw_forum] imaginary phonon frequency for different degauss
Duy Le
[Pw_forum] Reg: starting_magnetization
Peram sreenivasa reddy
[Pw_forum] Reg: starting_magnetization
Axel Kohlmeyer
[Pw_forum] Reg: starting_magnetization
Peram sreenivasa reddy
[Pw_forum] Reg: starting_magnetization
Axel Kohlmeyer
[Pw_forum] Reg: starting_magnetization
Duy Le
[Pw_forum] Mn doped ZnS in high spin configuration
Bruno Camino
[Pw_forum] Mn doped ZnS in high spin configuration
Duy Le
[Pw_forum] ElaStic is Available
Rostam Golesorkhtabar
[Pw_forum] hello
Ha, Tran Van
[Pw_forum] hello
Junxiang Chen
[Pw_forum] hello
Zhao Y Leong
[Pw_forum] 回复: hello
Z.Y.
[Pw_forum] QMC/PWSCF announcements
Mike Towler
[Pw_forum] total charge
Kamaraj M
[Pw_forum] total charge
Giuseppe Mattioli
[Pw_forum] total charge
Halima Zaari
[Pw_forum] total charge
Axel Kohlmeyer
[Pw_forum] Binding energy of an interface
Tram Bui
[Pw_forum] Binding energy of an interface
mohnish pandey
[Pw_forum] Binding energy of an interface
Tram Bui
[Pw_forum] Binding energy of an interface
Nguyen Chuong
[Pw_forum] Binding energy of an interface
mohnish pandey
[Pw_forum] What does total energy contain?
Yantao Wu
[Pw_forum] What does total energy contain?
xirainbow
[Pw_forum] What does total energy contain?
Yantao Wu
[Pw_forum] What does total energy contain?
Axel Kohlmeyer
[Pw_forum] What does total energy contain?
xirainbow
[Pw_forum] Format of Dynamical Matrix
Mohsen Modaresi
[Pw_forum] Format of Dynamical Matrix
Paolo Giannozzi
[Pw_forum] A strange problem in phonon calculation
Wei-Bing Zhang
[Pw_forum] A strange problem in phonon calculation
Paolo Giannozzi
[Pw_forum] A strange problem in phonon calculation
Duy Le
[Pw_forum] A strange problem in phonon calculation
Wei-Bing Zhang
[Pw_forum] A strange problem in phonon calculation
Wei-Bing Zhang
[Pw_forum] A strange problem in phonon calculation
Wei-Bing Zhang
[Pw_forum] How can I get more than one projetions for an all electron KS wave function calculation
Barmparis, Georgios D.
[Pw_forum] How can I get more than one projetions for an all electron KS wave function calculation
Paolo Giannozzi
[Pw_forum] How can I get more than one projetions for an all electron KS wave function calculation
Barmparis, Georgios D.
[Pw_forum] How can I get more than one projetions for an all electron KS wave function calculation
Barmparis, Georgios D.
[Pw_forum] scf vs relax
Mahmoud Hammouri
[Pw_forum] scf vs relax
Axel Kohlmeyer
[Pw_forum] scf vs relax
Yantao Wu
[Pw_forum] K_points
raha khalili
[Pw_forum] K_points
Giuseppe Mattioli
[Pw_forum] K_points
raha khalili
[Pw_forum] hybrid band structure calculation
Davide Tiana
[Pw_forum] hybrid band structure calculation
Paolo Giannozzi
[Pw_forum] hybrid band structure calculation
Davide Tiana
[Pw_forum] hybrid band structure calculation
Paolo Giannozzi
[Pw_forum] hybrid band structure calculation
Davide Tiana
[Pw_forum] Info regarding pseudo potential generation
mayank gupta
[Pw_forum] neb problem
Maedeh Zahedifar
[Pw_forum] STM code questions
David Pullman
[Pw_forum] STM code questions
Paolo Giannozzi
[Pw_forum] phonon dispersion
farouk boutaiba
[Pw_forum] phonon dispersion
Axel Kohlmeyer
[Pw_forum] Phonon dispersion
Chukwuemeka Okoye
[Pw_forum] Phonon dispersion
Sanjeev Gupta
[Pw_forum] meta-gga implemented only for all-electron case
Nguyen Chuong
[Pw_forum] meta-gga implemented only for all-electron case
Nguyen Chuong
[Pw_forum] meta-gga implemented only for all-electron case
Paolo Giannozzi
[Pw_forum] Raman result wrong, intensity at 0.0 cm-1 is
Yong Xue
[Pw_forum] Fwd: Raman result wrong, intensity at 0.0 cm-1 is
Yong Xue
[Pw_forum] Fwd: Raman result wrong, intensity at 0.0 cm-1 is
xirainbow
[Pw_forum] graphene with Li input problem
yelena
[Pw_forum] graphene with Li input problem
Paolo Giannozzi
[Pw_forum] graphene with Li input problem
Mike Marchywka
[Pw_forum] graphene with Li input problem
Paolo Giannozzi
[Pw_forum] graphene with Li input problem
Axel Kohlmeyer
[Pw_forum] graphene with Li input problem
Mike Marchywka
[Pw_forum] graphene with Li input problem
Axel Kohlmeyer
[Pw_forum] graphene with Li input problem
Mike Marchywka
[Pw_forum] CNT unit cell vectors
Mahmoud Hammouri
[Pw_forum] CNT unit cell vectors
xirainbow
[Pw_forum] CNT unit cell vectors
Mahmoud Hammouri
[Pw_forum] CNT unit cell vectors
xirainbow
[Pw_forum] change of crystal symmetry during vc-relax calculations with pressure
saqib javed
[Pw_forum] change of crystal symmetry during vc-relax calculations with pressure
Paolo Giannozzi
[Pw_forum] change of crystal symmetry during vc-relax calculations with pressure
saqib javed
[Pw_forum] change of crystal symmetry during vc-relax calculations with pressure
Paolo Giannozzi
[Pw_forum] change of crystal symmetry during vc-relax calculations with pressure
saqib javed
[Pw_forum] change of crystal symmetry during vc-relax calculations with pressure
mohnish pandey
[Pw_forum] change of crystal symmetry during vc-relax calculations with pressure
saqib javed
[Pw_forum] change of crystal symmetry during vc-relax calculations with pressure
Paolo Giannozzi
[Pw_forum] electron-phonon at q=0
Burak Himmetoglu
[Pw_forum] electron-phonon at q=0
Paolo Giannozzi
[Pw_forum] Problem with turbo_spectrum
Michael Foster
[Pw_forum] Problem with turbo_spectrum
Marci
[Pw_forum] Problem with turbo_spectrum
foster...@gmail.com
[Pw_forum] unable to compile gipaw
Abhishek Banerjee
[Pw_forum] unable to compile gipaw
Yong Xue
[Pw_forum] unable to compile gipaw
Paolo Giannozzi
[Pw_forum] Problems with pwscf at FERMI (CINECA)
Pietro Bonfa'
[Pw_forum] Problems with pwscf at FERMI (CINECA)
Paolo Giannozzi
[Pw_forum] Problems with pwscf at FERMI (CINECA)
Pietro Bonfa'
[Pw_forum] Problems with pwscf at FERMI (CINECA)
Paolo Giannozzi
[Pw_forum] Problems with pwscf at FERMI (CINECA)
Paolo Giannozzi
[Pw_forum] Problems with pwscf at FERMI (CINECA)
Pietro Bonfa'
[Pw_forum] problems with charged systems + hybrid functionals
DELLACA' Valentina (CRF)
[Pw_forum] nb less than the number of proc
xiaochuan Ge
[Pw_forum] fermi energy shift for different kmesh
Yue-Wen Fang
[Pw_forum] fermi energy shift for different kmesh
Giovanni Cantele
[Pw_forum] About XC
Mohsen Modaresi
[Pw_forum] About XC
Paolo Giannozzi
[Pw_forum] Problem with Matdyn.x
Hongze Xia
[Pw_forum] Problem with Matdyn.x
Paolo Giannozzi
[Pw_forum] Problem with Matdyn.x
Hongze Xia
[Pw_forum] Problem with Matdyn.x
Lorenzo Paulatto
[Pw_forum] wavefunction normalization
pari shok
[Pw_forum] wavefunction normalization
Hongze Xia
[Pw_forum] wavefunction normalization
Hongze Xia
[Pw_forum] wavefunction normalization
Paolo Giannozzi
[Pw_forum] wavefunction normalization
Duy Le
[Pw_forum] Magnetization in the Adsorption of Molecular O2
Vic Bermudez
[Pw_forum] Magnetization in the Adsorption of Molecular O2
Giuseppe Mattioli
[Pw_forum] Calculation of hyperfine magnetic field
Jair C. C. Freitas
[Pw_forum] Magnetization in the Adsorption of Molecular O2
Paolo Giannozzi
[Pw_forum] noncolin
zahra vatankhah
[Pw_forum] noncolin
Paolo Giannozzi
[Pw_forum] Succeeded in geometry optimisation but failed in band calc.
Hongze Xia
[Pw_forum] Succeeded in geometry optimisation but failed in band calc.
Paolo Giannozzi
[Pw_forum] odd energy behavior for H/LiF
Gisela Bocan
[Pw_forum] write access problem during MPI run on the server
Denis Davydov
[Pw_forum] write access problem during MPI run on the server
Paolo Giannozzi
[Pw_forum] FW: K-points
ramzi alaya
[Pw_forum] FW: K-points
Pietro Bonfa'
[Pw_forum] CECAM tutorial announcement
Davide Ceresoli
[Pw_forum] band structure, can't I use hybrid functional?
Davide Tiana
[Pw_forum] band structure, can't I use hybrid functional?
xirainbow
[Pw_forum] band structure, can't I use hybrid functional?
Davide Tiana
[Pw_forum] band structure, can't I use hybrid functional?
xirainbow
[Pw_forum] edft
Anik Shrivastava
[Pw_forum] 2D fermi-surface
nju...@sina.com
[Pw_forum] Other ways to estimate the energy of 16 atom supercell
Yantao Wu
[Pw_forum] Noncolin vs Nspin=1 for Chromium
Ben Palmer
[Pw_forum] RE : Noncolin vs Nspin=1 for Chromium
BARRETEAU Cyrille
[Pw_forum] RE : Noncolin vs Nspin=1 for Chromium
Ben Palmer
[Pw_forum] QE-GPU "configure" question
Christopher O'Grady
[Pw_forum] QE-GPU "configure" question
Paolo Giannozzi
[Pw_forum] Real displacements from the complex eigenvectors
A F
[Pw_forum] Real displacements from the complex eigenvectors
xirainbow
[Pw_forum] Real displacements from the complex eigenvectors
Alexandr Fonari
[Pw_forum] Other Cr pseudopotential options
Derek Stewart
[Pw_forum] Other Cr pseudopotential options
Ben Palmer
[Pw_forum] RE : Other Cr pseudopotential options
BARRETEAU Cyrille
[Pw_forum] RE : Other Cr pseudopotential options
Ben Palmer
[Pw_forum] example lsda.in doesn't work
Dongsheng Zhang
[Pw_forum] example lsda.in doesn't work
Paolo Giannozzi
[Pw_forum] example lsda.in doesn't work
Dongsheng Zhang
[Pw_forum] example lsda.in doesn't work
Dongsheng Zhang
[Pw_forum] example lsda.in doesn't work
Dongsheng Zhang
[Pw_forum] pwscf with spin magnetic moment and orbital magnetic moment
nju...@sina.com
[Pw_forum] atomic making a pp for chromium
Ben Palmer
[Pw_forum] atomic making a pp for chromium
Giuseppe Mattioli
[Pw_forum] atomic making a pp for chromium
Ben Palmer
[Pw_forum] atomic making a pp for chromium
Giuseppe Mattioli
[Pw_forum] atomic making a pp for chromium
Ben Palmer
[Pw_forum] atomic making a pp for chromium
Giuseppe Mattioli
[Pw_forum] atomic making a pp for chromium
Ben Palmer
[Pw_forum] atomic making a pp for chromium
Paolo Giannozzi
[Pw_forum] SCF doesn't converge in charged supercell
Franco Bonafé
[Pw_forum] SCF doesn't converge in charged supercell
feng.zi...@ireq.ca
[Pw_forum] SCF doesn't converge in charged supercell
Franco Bonafé
[Pw_forum] SCF doesn't converge in charged supercell
feng.zi...@ireq.ca
[Pw_forum] parallel compilation
Mahmoud Hammouri
[Pw_forum] parallel compilation
Robert Hembree
[Pw_forum] parallel compilation
Paolo Giannozzi
[Pw_forum] parallel compilation
Surender
[Pw_forum] Lowdin Charges
Sakhrawi Taoufek
[Pw_forum] Lowdin Charges
Giuseppe Mattioli
[Pw_forum] Lowdin Charges
Sakhrawi Taoufek
[Pw_forum] Lowdin Charges
Giuseppe Mattioli
[Pw_forum] Lowdin Charges
Sakhrawi Taoufek
[Pw_forum] Lowdin Charges
Giuseppe Mattioli
[Pw_forum] Lowdin Charges
Sakhrawi Taoufek
[Pw_forum] vc-relax gives good result of lattice constant, but not good in cohesive energy
Dongsheng Zhang
[Pw_forum] vc-relax gives good result of lattice constant, but not good in cohesive energy
mohnish pandey
[Pw_forum] vc-relax gives good result of lattice constant, but not good in cohesive energy
Dongsheng Zhang
[Pw_forum] vc-relax gives good result of lattice constant, but not good in cohesive energy
Dongsheng Zhang
[Pw_forum] Paramagnetic system computation
Евгений Пермяков
[Pw_forum] neb.x with v5.0.2
paolo paoli100
[Pw_forum] neb.x with v5.0.2
Paolo Giannozzi
[Pw_forum] neb.x with v5.0.2
Gabriele Sclauzero
[Pw_forum] neb.x with v5.0.2
paolo paoli100
[Pw_forum] Regarding criteria for choosing values
sharma.krishnaswar...@gmail.com
[Pw_forum] neb.x with v5.0.2
paolo paoli100
[Pw_forum] neb.x with v5.0.2
Paolo Giannozzi
[Pw_forum] Ionic relaxation with BFGS
feng.zi...@ireq.ca
[Pw_forum] Ionic relaxation with BFGS
Paolo Giannozzi
[Pw_forum] QE-GPU releases, detailed package list
Filippo Spiga
[Pw_forum] A few questions about MD simulations
Robert Hembree
Earlier messages
Later messages