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[Pw_forum] Carbon nanotube
Mahmoud Hammouri
[Pw_forum] Carbon nanotube
Axel Kohlmeyer
[Pw_forum] How to relax heterojunction (supercell) structure in a appropriate way?
Masoud Nahali
[Pw_forum] How to relax heterojunction (supercell) structure in a appropriate way?
Yue-Wen Fang
[Pw_forum] Unsuscribe
Jean Martel
[Pw_forum] magnetic moments in graphene with single vacancy :: discrepancy
Martin Gmitra
[Pw_forum] magnetic moments in graphene with single vacancy :: discrepancy
Martin Gmitra
[Pw_forum] magnetic moments in graphene with single vacancy :: discrepancy
Paolo Giannozzi
[Pw_forum] error of Gipaw calculation for ethonal
Yong Xue
[Pw_forum] error of Gipaw calculation for ethonal
Emine Kucukbenli
[Pw_forum] error of Gipaw calculation for ethonal
Davide Ceresoli
[Pw_forum] PAW
Suza W
[Pw_forum] PAW
Arles V. Gil Rebaza
[Pw_forum] PAW
Suza W
[Pw_forum] PAW
Arles V. Gil Rebaza
[Pw_forum] Correct patches for Quantum Espresso v5.0.2
Thomas Gruber
[Pw_forum] Correct patches for Quantum Espresso v5.0.2
Paolo Giannozzi
[Pw_forum] Correct patches for Quantum Espresso v5.0.2
Surender
[Pw_forum] Correct patches for Quantum Espresso v5.0.2
Paolo Giannozzi
[Pw_forum] Iron surface Molecular Dynamics
Vincenzo Verdolino
[Pw_forum] Iron surface Molecular Dynamics
Giuseppe Mattioli
[Pw_forum] Iron surface Molecular Dynamics
Nicola Marzari
[Pw_forum] Iron surface Molecular Dynamics
Vincenzo Verdolino
[Pw_forum] graphen with adatoms input
yelena
[Pw_forum] graphen with adatoms input
Stefano de Gironcoli
[Pw_forum] graphen with adatoms input
yelena
[Pw_forum] graphen with adatoms input
Paolo Giannozzi
[Pw_forum] graphen with adatoms input
yelena
[Pw_forum] Raman cross section for spin-polarized systems?
Ijäs Mari
[Pw_forum] Raman cross section for spin-polarized systems?
Paolo Giannozzi
[Pw_forum] Spin-Unrestricted Calculation for O2 Adsorption
Vic Bermudez
[Pw_forum] Spin-Unrestricted Calculation for O2 Adsorption
Nicola Marzari
[Pw_forum] Spin-Unrestricted Calculation for O2 Adsorption
Paolo Giannozzi
[Pw_forum] Error in routine mix_rho (1): negative dr2
Daniel Cesar
[Pw_forum] Error in routine mix_rho (1): negative dr2
Yue-Wen Fang
[Pw_forum] Error in routine mix_rho (1): negative dr2
Paolo Giannozzi
[Pw_forum] Performance problems due to files in outdir
Henning Glawe
[Pw_forum] Performance problems due to files in outdir
Paolo Giannozzi
[Pw_forum] Performance problems due to files in outdir
Henning Glawe
[Pw_forum] Performance problems due to files in outdir
Paolo Giannozzi
[Pw_forum] Performance problems due to files in outdir
Henning Glawe
[Pw_forum] Performance problems due to files in outdir
Axel Kohlmeyer
[Pw_forum] Performance problems due to files in outdir
Henning Glawe
[Pw_forum] Performance problems due to files in outdir
Paolo Giannozzi
[Pw_forum] Performance problems due to files in outdir
Henning Glawe
[Pw_forum] Performance problems due to files in outdir
Paolo Giannozzi
[Pw_forum] Performance problems due to files in outdir
Paolo Giannozzi
[Pw_forum] Performance problems due to files in outdir
Henning Glawe
[Pw_forum] Questions on pseudo potentials
Yantao Wu
[Pw_forum] Questions on pseudo potentials
Axel Kohlmeyer
[Pw_forum] Questions on pseudo potentials
veronica sanchez
[Pw_forum] Questions on pseudo potentials
Stefano de Gironcoli
[Pw_forum] symmetry Sq=-q+G in Quantum Espresso-5.0.2 patched
Maksim Markov
[Pw_forum] Correct patches for Quantum Espresso v5.0.2
Paolo Giannozzi
[Pw_forum] Correct patches for Quantum Espresso v5.0.2
Wei-Bing Zhang
[Pw_forum] A quick question about the derivative of enhancement factor in HSE
mohnish pandey
[Pw_forum] Fwd:
Maedeh Zahedifar
[Pw_forum] Fwd:
Paolo Giannozzi
[Pw_forum] Details of partial density of states calculation
Holzwarth, Natalie
[Pw_forum] Details of partial density of states calculation
Holzwarth, Natalie
[Pw_forum] Details of partial density of states calculation
Lorenzo Paulatto
[Pw_forum] Details of partial density of states calculation
Holzwarth, Natalie
[Pw_forum] Details of partial density of states calculation
Stefano de Gironcoli
[Pw_forum] Details of partial density of states calculation
Holzwarth, Natalie
[Pw_forum] Details of partial density of states calculation
Lorenzo Paulatto
[Pw_forum] [100] surface relaxation of Al
Denis Davydov
[Pw_forum] [100] surface relaxation of Al
Nicola Marzari
[Pw_forum] [100] surface relaxation of Al
Denis Davydov
[Pw_forum] [100] surface relaxation of Al
Nicola Marzari
[Pw_forum] 'not orthogonal operation' problem
Ker Park
[Pw_forum] PHonon versions 5.0.2/5.0.3 can give very different frequencies as compared to older versions and the latest SVN builds
Brad Malone
[Pw_forum] PHonon versions 5.0.2/5.0.3 can give very different frequencies as compared to older versions and the latest SVN builds
Brad Malone
[Pw_forum] USPP for Bi
Q.J.Wang
[Pw_forum] USPP for Bi
Bramha Pandey
[Pw_forum] electron-phonon interaction Spectral function a2F(w) is negative.
李晓川
[Pw_forum] Charge density at any k-point in the Brillouin
koushik pal
[Pw_forum] Electro-optic tensor contribution
xirainbow
[Pw_forum] Pression explose
Sakhrawi Taoufek
[Pw_forum] "not orthogonal operation" during vc-relax when optimizing graphene
Peng Tao
[Pw_forum] "not orthogonal operation" during vc-relax when optimizing graphene
mohnish pandey
[Pw_forum] "not orthogonal operation" during vc-relax when optimizing graphene
Giovanni Pizzi
[Pw_forum] Reg:Thermodynamic calculations.
Peram sreenivasa reddy
[Pw_forum] Charge density at any k-point in the Brillouin zone
koushik pal
[Pw_forum] Charge density at any k-point in the Brillouin zone
Lorenzo Paulatto
[Pw_forum] Charge density at any k-point in the Brillouin zone
Paolo Giannozzi
[Pw_forum] Charge density at any k-point in the Brillouin zone
koushik pal
[Pw_forum] Charge density at any k-point in the Brillouin zone
xirainbow
[Pw_forum] Charge density at any k-point in the Brillouin zone
Lorenzo Paulatto
[Pw_forum] QHA example (Elias Albert)
zafar rasheed
[Pw_forum] QHA example (Elias Albert)
Bramha Pandey
[Pw_forum] md output
Sakhrawi Taoufek
[Pw_forum] problem with pp.x
Marzieh Salimi
[Pw_forum] PROBLEM WITH PP.X
Alhassan Shuaibu
[Pw_forum] phonon dispersion with experimental structure
ding
[Pw_forum] phonon dispersion with experimental structure
Stefano de Gironcoli
[Pw_forum] phonon dispersion with experimental structure
ding
[Pw_forum] phonon dispersion with experimental structure
Axel Kohlmeyer
[Pw_forum] restarts
vijaya subramanian
[Pw_forum] restarts
bamidele ibrahim
[Pw_forum] Argonne Training Program on Extreme-Scale Computing
Nichols A. Romero
[Pw_forum] Is the results of structural relaxiation by pwscf accurate?
李晓川
[Pw_forum] Is the results of structural relaxiation by pwscf accurate?
mohnish pandey
[Pw_forum] Is the results of structural relaxiation by pwscf accurate?
李晓川
[Pw_forum] problem with installing gipaw
Yong Xue
[Pw_forum] optical absorption spectrum using turboTDDFT
henry odhiambo
[Pw_forum] GPU Amount Memory
Rafael Ribadeneira
[Pw_forum] FX8350 and Quantum Espresso
Jan Gryko
[Pw_forum] FX8350 and Quantum Espresso
Filippo Spiga
[Pw_forum] GPU Amount Memory
Filippo Spiga
[Pw_forum] GPU Amount Memory
Rafael Ribadeneira
[Pw_forum] Is the results of structural relaxiation by pwscf accurate?
李晓川
[Pw_forum] Is the results of structural relaxiation by pwscf accurate?
Lorenzo Paulatto
[Pw_forum] Is the results of structural relaxiation by pwscf accurate?
GAO Zhe
[Pw_forum] Is the results of structural relaxiation by pwscf accurate?
Yun Wang
[Pw_forum] restart with hybrid functionals
DELLACA' Valentina (CRF)
[Pw_forum] restart with hybrid functionals
Paolo Giannozzi
[Pw_forum] R: restart with hybrid functionals
DELLACA' Valentina (CRF)
[Pw_forum] Reg: error in phonon calculations
Peram sreenivasa reddy
[Pw_forum] Slip in comments of dynmat.f90
xirainbow
[Pw_forum] Slip in comments of dynmat.f90
Paolo Giannozzi
[Pw_forum] minor mistake in lambda.f90?
Miao Gao
[Pw_forum] minor mistake in lambda.f90?
Paolo Giannozzi
[Pw_forum] Hydrid Fuctional
Nguyen Chuong
[Pw_forum] Hydrid Fuctional
Paolo Giannozzi
[Pw_forum] How to confirm the transition state structure
moonf...@mail.sdu.edu.cn
[Pw_forum] Not convergence of the scf in phonon calculation
李晓川
[Pw_forum] Not convergence of the scf in phonon calculation
GAO Zhe
[Pw_forum] Not convergence of the scf in phonon calculation
xirainbow
[Pw_forum] Not convergence of the scf in phonon calculation
李晓川
[Pw_forum] Not convergence of the scf in phonon calculation
Yue-Wen Fang
[Pw_forum] murnaghan : bct
Sakhrawi Taoufek
[Pw_forum] murnaghan : bct
xirainbow
[Pw_forum] murnaghan : bct
Kucukbenli Emine
[Pw_forum] murnaghan : bct
Sakhrawi Taoufek
[Pw_forum] murnaghan : bct
Kucukbenli Emine
[Pw_forum] [Corrected] Not converging scf calculation
Ker Park
[Pw_forum] Not converging scf calculation
Ker Park
[Pw_forum] Not converging scf calculation
李晓川
[Pw_forum] Not converging scf calculation
Lorenzo Paulatto
[Pw_forum] Not converging scf calculation
李晓川
[Pw_forum] Not converging scf calculation
Ker Park
[Pw_forum] Not converging scf calculation
somayeh fotohi
[Pw_forum] Not converging scf calculation
Bramha Pandey
[Pw_forum] Not converging scf calculation
pascal boulet
[Pw_forum] 1THz=50K?
Miao Gao
[Pw_forum] 1THz=50K?
Paolo Giannozzi
[Pw_forum] DFT+U
Suza W
[Pw_forum] DFT+U
Kucukbenli Emine
[Pw_forum] DFT+U
Suza W
[Pw_forum] DFT+U
Kucukbenli Emine
[Pw_forum] core dumped error 139
Anik Shrivastava
[Pw_forum] core dumped error 139
Bramha Pandey
[Pw_forum] pp.x filplot defined on k-grid?
Bo Qiu
[Pw_forum] smoothing PDOS issue (QE 5.0.2)
David Grifith
[Pw_forum] smoothing PDOS issue (QE 5.0.2)
Paolo Giannozzi
[Pw_forum] smoothing PDOS issue (QE 5.0.2)
David Grifith
[Pw_forum] smoothing PDOS issue (QE 5.0.2)
Paolo Giannozzi
[Pw_forum] QHA example
Elias Albert
[Pw_forum] QHA example
Bramha Pandey
[Pw_forum] QHA example
Elias Albert
[Pw_forum] QHA example
Bramha Pandey
[Pw_forum] QHA example
Elias Albert
[Pw_forum] QHA example
Bramha Pandey
[Pw_forum] combine kjPAW with bPAW pseudopotential in one system
Thomas Gruber
[Pw_forum] combine kjPAW with bPAW pseudopotential in one system
Paolo Giannozzi
[Pw_forum] lnscf variable
Jan Gryko
[Pw_forum] lnscf variable
Paolo Giannozzi
[Pw_forum] mixing pseudopotentials generated with different methods
Fen Hong
[Pw_forum] mixing pseudopotentials generated with different methods
Paolo Giannozzi
[Pw_forum] conduction band wavefunction
pari shok
[Pw_forum] conduction band wavefunction
Paolo Giannozzi
[Pw_forum] conduction band wavefunction
Bertrand SITAMTZE
[Pw_forum] Error Message for HSE functional
yukihiro_ok...@fujifilm.co.jp
[Pw_forum] Error Message for HSE functional
Paolo Giannozzi
[Pw_forum] problems of the K points of the unit cell and supercell
Chengyang Li
[Pw_forum] problems of the K points of the unit cell and supercell
Yun Wang
[Pw_forum] problems of the K points of the unit cell and supercell
Chengyang Li
[Pw_forum] problems of the K points of the unit cell and supercell
Nicola Marzari
[Pw_forum] neb input using runjob
alberto ambrosetti
[Pw_forum] neb input using runjob
Paolo Giannozzi
[Pw_forum] neb input using runjob
Masoud Nahali
[Pw_forum] Test
Mahmoud Hammouri
[Pw_forum] Test
Darshana Wickramaratne
[Pw_forum] Test
Yun Wang
[Pw_forum] problem with the fft <-> G-vector mapping in an el-ph calculation
Samuel Poncé
[Pw_forum] PhD Position in Computational Physics/Chemistry, Nancy, France
dario rocca
[Pw_forum] PAW or USPP
Suza W
[Pw_forum] PAW or USPP
Yun Wang
[Pw_forum] PAW or USPP
Suza W
[Pw_forum] PAW or USPP
Robert Hembree
[Pw_forum] PAW or USPP
Paolo Giannozzi
[Pw_forum] PAW or USPP
Suza W
[Pw_forum] PAW or USPP
Axel Kohlmeyer
[Pw_forum] PAW or USPP
Nicola Marzari
[Pw_forum] Pw_forum Digest, Vol 70, Issue 18
Shyam Khambholja
[Pw_forum] vc-relax after the cp.x run results validation
Bramha Pandey
[Pw_forum] exit status 137
vijaya subramanian
[Pw_forum] exit status 137
Paolo Giannozzi
[Pw_forum] exit status 137
Henning Glawe
[Pw_forum] exit status 137
vijaya subramanian
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