April 2013 Archives by author

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Starting: Mon Apr 1 20:28:10 CEST 2013
Ending: Tue Apr 30 22:59:51 CEST 2013
Messages: 296

• [Pw_forum] restart with hybrid functionals   DELLACA' Valentina (CRF)
• [Pw_forum] R: restart with hybrid functionals   DELLACA' Valentina (CRF)
• [Pw_forum] Fermi energy reference point shift from 0 to -2   Shamsu Abubakar
• [Pw_forum] Fermi energy reference point shift from 0 to -2   Shamsu Abubakar
• [Pw_forum] QHA example   Elias Albert
• [Pw_forum] orbital charge density plot from hybrid calculation   Junhyeok Bang
• [Pw_forum] orbital charge density plot from hybrid calculation   Junhyeok Bang
• [Pw_forum] orbital charge density plot from hybrid calculation   Junhyeok Bang
• [Pw_forum] Mn PAW PP   Pietro Bonfa'
• [Pw_forum] compatibility between pseudopotential choice and input_dft token   Cristian Degli Esposti Boschi
• [Pw_forum] compatibility between pseudopotential choice and input_dft token   Cristian Degli Esposti Boschi
• [Pw_forum] compatibility between pseudopotential choice and input_dft token   Cristian Degli Esposti Boschi
• [Pw_forum] projwfc.x   Giovanni Cantele
• [Pw_forum] Hydrid Fuctional   Nguyen Chuong
• [Pw_forum] Noncolinear calculations   Andrea Dal Corso
• [Pw_forum] spin polarised transport   Mugdha Dave
• [Pw_forum] Spin Polarised Transport   Mugdha Dave
• [Pw_forum] fix ions during relaxation / compile as a library?   Denis Davydov
• [Pw_forum] fix ions during relaxation / compile as a library?   Denis Davydov
• [Pw_forum] compile as a C++ library (prototype)   Denis Davydov
• [Pw_forum] problem with scf in ruthenium - textbook example   Kucukbenli Emine
• [Pw_forum] DFT+U   Kucukbenli Emine
• [Pw_forum] DFT+U   Kucukbenli Emine
• [Pw_forum] murnaghan : bct   Kucukbenli Emine
• [Pw_forum] murnaghan : bct   Kucukbenli Emine
• [Pw_forum] How to set starting_magnetization？   Yue-Wen Fang
• [Pw_forum] How to set starting_magnetization？   Yue-Wen Fang
• [Pw_forum] Whether alpha_mix influence the final results in phonon calculation?   Yue-Wen Fang
• [Pw_forum] How to add semicore state electron to valance state?   Yue-Wen Fang
• [Pw_forum] How to add semicore state electron to valance state?   Yue-Wen Fang
• [Pw_forum] neb-GPU   Eugenio Furtado
• [Pw_forum] neb-GPU   Eugenio Furtado
• [Pw_forum] neb-GPU   Eugenio Furtado
• [Pw_forum] input parameters for lambda.x and electron-phonon coupling in MgB2   Miao Gao
• [Pw_forum] band symmetry analysis for Pt (example04 in PP directory)   Miao Gao
• [Pw_forum] band symmetry analysis for Pt (example04 in PP directory)   Miao Gao
• [Pw_forum] How to eliminate imaginary phonon frequency by adjust the crystal structure?   Miao Gao
• [Pw_forum] band symmetry analysis for Pt (example04 in PP directory)   Miao Gao
• [Pw_forum] 1THz=50K?   Miao Gao
• [Pw_forum] minor mistake in lambda.f90?   Miao Gao
• [Pw_forum] problems with pressure calculation   Paolo Giannozzi
• [Pw_forum] PW is frozen   Paolo Giannozzi
• [Pw_forum] Wrong occupation number for f electrons   Paolo Giannozzi
• [Pw_forum] using pp.x to calculate psi^2   Paolo Giannozzi
• [Pw_forum] problem with bands.x   Paolo Giannozzi
• [Pw_forum] Problem in QHA   Paolo Giannozzi
• [Pw_forum] problems with pressure calculation   Paolo Giannozzi
• [Pw_forum] fix ions during relaxation / compile as a library?   Paolo Giannozzi
• [Pw_forum] problem with bands.x   Paolo Giannozzi
• [Pw_forum] problem with bands.x   Paolo Giannozzi
• [Pw_forum] fft_scalar_MOD_cfft3d at fft_scalar.f90:1218 error in vc-relax   Paolo Giannozzi
• [Pw_forum] fft_scalar_MOD_cfft3d at fft_scalar.f90:1218 error in vc-relax   Paolo Giannozzi
• [Pw_forum] compatibility between pseudopotential choice and input_dft token   Paolo Giannozzi
• [Pw_forum] big differences in relativistic phonon calculations between v5.0 and v5.3   Paolo Giannozzi
• [Pw_forum] hybrid functional   Paolo Giannozzi
• [Pw_forum] orbital charge density plot from hybrid calculation   Paolo Giannozzi
• [Pw_forum] orbital charge density plot from hybrid calculation   Paolo Giannozzi
• [Pw_forum] Problem in QHA   Paolo Giannozzi
• [Pw_forum] compatibility between pseudopotential choice and input_dft token   Paolo Giannozzi
• [Pw_forum] Parity of electronic wave function   Paolo Giannozzi
• [Pw_forum] projwfc.x   Paolo Giannozzi
• [Pw_forum] band symmetry analysis for Pt (example04 in PP directory)   Paolo Giannozzi
• [Pw_forum] band symmetry analysis for Pt (example04 in PP directory)   Paolo Giannozzi
• [Pw_forum] Reg: Not able to get mean square displacements for all atoms   Paolo Giannozzi
• [Pw_forum] Bug in matdyn.f90   Paolo Giannozzi
• [Pw_forum] How to set "electrons" parameters in ph.x ?   Paolo Giannozzi
• [Pw_forum] problem with bands.x   Paolo Giannozzi
• [Pw_forum] Broken pipe in espresso.ppy   Paolo Giannozzi
• [Pw_forum] PW is frozen   Paolo Giannozzi
• [Pw_forum] Two vacuum energies with dipole correction   Paolo Giannozzi
• [Pw_forum] Different number of symmetry operations   Paolo Giannozzi
• [Pw_forum] MKL FATAL ERROR   Paolo Giannozzi
• [Pw_forum] exit status 137   Paolo Giannozzi
• [Pw_forum] PAW or USPP   Paolo Giannozzi
• [Pw_forum] neb input using runjob   Paolo Giannozzi
• [Pw_forum] conduction band wavefunction   Paolo Giannozzi
• [Pw_forum] Error Message for HSE functional   Paolo Giannozzi
• [Pw_forum] mixing pseudopotentials generated with different methods   Paolo Giannozzi
• [Pw_forum] exit status 137   Paolo Giannozzi
• [Pw_forum] smoothing PDOS issue (QE 5.0.2)   Paolo Giannozzi
• [Pw_forum] combine kjPAW with bPAW pseudopotential in one system   Paolo Giannozzi
• [Pw_forum] 1THz=50K?   Paolo Giannozzi
• [Pw_forum] minor mistake in lambda.f90?   Paolo Giannozzi
• [Pw_forum] Slip in comments of dynmat.f90   Paolo Giannozzi
• [Pw_forum] lnscf variable   Paolo Giannozzi
• [Pw_forum] smoothing PDOS issue (QE 5.0.2)   Paolo Giannozzi
• [Pw_forum] restart with hybrid functionals   Paolo Giannozzi
• [Pw_forum] Hydrid Fuctional   Paolo Giannozzi
• [Pw_forum] exit status 137   Henning Glawe
• [Pw_forum] smoothing PDOS issue (QE 5.0.2)   David Grifith
• [Pw_forum] smoothing PDOS issue (QE 5.0.2)   David Grifith
• [Pw_forum] combine kjPAW with bPAW pseudopotential in one system   Thomas Gruber
• [Pw_forum] lnscf variable   Jan Gryko
• [Pw_forum] FX8350 and Quantum Espresso   Jan Gryko
• [Pw_forum] Noncolinear calculations   Abdeslam HOUARI
• [Pw_forum] Test   Mahmoud Hammouri
• [Pw_forum] Fermi energy reference point shift from 0 to -2   Robert Hembree
• [Pw_forum] using pp.x to calculate psi^2   Robert Hembree
• [Pw_forum] PAW or USPP   Robert Hembree
• [Pw_forum] mixing pseudopotentials generated with different methods   Fen Hong
• [Pw_forum] Two vacuum energies with dipole correction   N H Joshi
• [Pw_forum] Two vacuum energies with dipole correction   N H Joshi
• [Pw_forum] Two vacuum energies with dipole correction   Ali KACHMAR
• [Pw_forum] Two vacuum energies with dipole correction   Ali KACHMAR
• [Pw_forum] Two vacuum energies with dipole correction   Ali KACHMAR
• [Pw_forum] Installation error   Shyam Khambholja
• [Pw_forum] Pw_forum Digest, Vol 70, Issue 18   Shyam Khambholja
• [Pw_forum] Pw_forum Digest, Vol 70, Issue 17   Swati Khatta
• [Pw_forum] fix ions during relaxation / compile as a library?   Axel Kohlmeyer
• [Pw_forum] How to add semicore state electron to valance state?   Axel Kohlmeyer
• [Pw_forum] charge density in real space   Axel Kohlmeyer
• [Pw_forum] optical properties   Axel Kohlmeyer
• [Pw_forum] PAW or USPP   Axel Kohlmeyer
• [Pw_forum] nanouse email discussion list   Zbigniew Koziol
• [Pw_forum] problem with scf in ruthenium - textbook example   Alexander Kulesza
• [Pw_forum] Re : problem with scf in ruthenium - textbook example   Alexander Kulesza
• [Pw_forum] d3.x on various q-points   Hugo LEVARD
• [Pw_forum] d3.x on various q-points   Hugo LEVARD
• [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   Chengyang Li
• [Pw_forum] frequency analysis for transition state   Rui Li
• [Pw_forum] Fermi energy reference point shift from 0 to -2   Filipe Camargo Dalmatti Alves Lima
• [Pw_forum] PW is frozen   Sergey Lisenkov
• [Pw_forum] Question on the wsweight subroutine   Aaditya Manjanath
• [Pw_forum] graphene conduction bands   Nicola Marzari
• [Pw_forum] ionic temperature in CP   Nicola Marzari
• [Pw_forum] PAW or USPP   Nicola Marzari
• [Pw_forum] problems of the K points of the unit cell and supercell   Nicola Marzari
• [Pw_forum] compatibility between pseudopotential choice and input_dft token   Giuseppe Mattioli
• [Pw_forum] compatibility between pseudopotential choice and input_dft token   Giuseppe Mattioli
• [Pw_forum] Installation error   Giuseppe Mattioli
• [Pw_forum] pseudopotential for Hg   Giuseppe Mattioli
• [Pw_forum] MKL FATAL ERROR   Juan J. Meléndez
• [Pw_forum] charge density in real space   Imam Mighfar
• [Pw_forum] Difficulties with scf convergence   Masoud Nahali
• [Pw_forum] neb input using runjob   Masoud Nahali
• [Pw_forum] Problem in QHA calculation   Bramha Pandey
• [Pw_forum] problem with bands.x   Bramha Pandey
• [Pw_forum] fft_scalar_MOD_cfft3d at fft_scalar.f90:1218 error in vc-relax   Bramha Pandey
• [Pw_forum] fft_scalar_MOD_cfft3d at fft_scalar.f90:1218 error in vc-relax   Bramha Pandey
• [Pw_forum] fft_scalar_MOD_cfft3d at fft_scalar.f90:1218 error in vc-relax   Bramha Pandey
• [Pw_forum] fft_scalar_MOD_cfft3d at fft_scalar.f90:1218 error in vc-relax   Bramha Pandey
• [Pw_forum] fft_scalar_MOD_cfft3d at fft_scalar.f90:1218 error in vc-relax   Bramha Pandey
• [Pw_forum] fft_scalar_MOD_cfft3d at fft_scalar.f90:1218 error in vc-relax   Bramha Pandey
• [Pw_forum] charge density in real space   Bramha Pandey
• [Pw_forum] Pw_forum Digest, Vol 70, Issue 17   Bramha Pandey
• [Pw_forum] Error in routine core_charge_ftr (1): rgrid not allocated   Bramha Pandey
• [Pw_forum] vc-relax after the cp.x run results validation   Bramha Pandey
• [Pw_forum] QHA example   Bramha Pandey
• [Pw_forum] core dumped error 139   Bramha Pandey
• [Pw_forum] Not converging scf calculation   Bramha Pandey
• [Pw_forum] Not converging scf calculation   Ker Park
• [Pw_forum] Not converging scf calculation   Ker Park
• [Pw_forum] [Corrected] Not converging scf calculation   Ker Park
• [Pw_forum] How to set starting_magnetization？   Lorenzo Paulatto
• [Pw_forum] fix ions during relaxation / compile as a library?   Lorenzo Paulatto
• [Pw_forum] fft_scalar_MOD_cfft3d at fft_scalar.f90:1218 error in vc-relax   Lorenzo Paulatto
• [Pw_forum] How to add semicore state electron to valance state?   Lorenzo Paulatto
• [Pw_forum] d3.x on various q-points   Lorenzo Paulatto
• [Pw_forum] d3.x on various q-points   Lorenzo Paulatto
• [Pw_forum] projwfc.x   Lorenzo Paulatto
• [Pw_forum] k point grid hybrid functionals   Lorenzo Paulatto
• [Pw_forum] k point grid hybrid functionals   Lorenzo Paulatto
• [Pw_forum] PW is frozen   Lorenzo Paulatto
• [Pw_forum] Question on the wsweight subroutine   Lorenzo Paulatto
• [Pw_forum] Not converging scf calculation   Lorenzo Paulatto
• [Pw_forum] Is the results of structural relaxiation by pwscf accurate?   Lorenzo Paulatto
• [Pw_forum] problem with the fft <-> G-vector mapping in an el-ph calculation   Samuel Poncé
• [Pw_forum] problems with pressure calculation   Eduardo Ariel Menendez Proupin
• [Pw_forum] problems with pressure calculation   Eduardo Ariel Menendez Proupin
• [Pw_forum] pp.x filplot defined on k-grid?   Bo Qiu
• [Pw_forum] ionic temperature in CP   Jin Qu
• [Pw_forum] ionic temperature in CP   Jin Qu
• [Pw_forum] Nanojunction calculation   Arles V. Gil Rebaza
• [Pw_forum] hybrid functional   Arles V. Gil Rebaza
• [Pw_forum] GPU Amount Memory   Rafael Ribadeneira
• [Pw_forum] Noncolinear calculations   Ricardo Mendes Ribeiro
• [Pw_forum] Argonne Training Program on Extreme-Scale Computing   Nichols A. Romero
• [Pw_forum] hybrid functional   "Valentina Dellacà C.R.F. S.C.p.A."
• [Pw_forum] hybrid functional   "Valentina Dellacà C.R.F. S.C.p.A."
• [Pw_forum] hybrid functional   "Valentina Dellacà C.R.F. S.C.p.A."
• [Pw_forum] hybrid functional   "Valentina Dellacà C.R.F. S.C.p.A."
• [Pw_forum] hybrid functional   "Valentina Dellacà C.R.F. S.C.p.A."
• [Pw_forum] hybrid functional   "Valentina Dellacà C.R.F. S.C.p.A."
• [Pw_forum] k point grid hybrid functionals   "Valentina Dellacà C.R.F. S.C.p.A."
• [Pw_forum] k point grid hybrid functionals   "Valentina Dellacà C.R.F. S.C.p.A."
• [Pw_forum] k point grid hybrid functionals   "Valentina Dellacà C.R.F. S.C.p.A."
• [Pw_forum] projwfc.x   Bertrand SITAMTZE
• [Pw_forum] conduction band wavefunction   Bertrand SITAMTZE
• [Pw_forum] problem with scf in ruthenium - textbook example   Gabriele Sclauzero
• [Pw_forum] Two vacuum energies with dipole correction   Ari P Seitsonen
• [Pw_forum] Broken pipe in espresso.ppy   Jesper Rude Selknæs
• [Pw_forum] core dumped error 139   Anik Shrivastava
• [Pw_forum] Spin Polarised Transport   Alex Smogunov
• [Pw_forum] compile as a C++ library (prototype)   Filippo Spiga
• [Pw_forum] fft_scalar_MOD_cfft3d at fft_scalar.f90:1218 error in vc-relax   Filippo Spiga
• [Pw_forum] Coursera promotes a course for HPC   Filippo Spiga
• [Pw_forum] neb-GPU   Filippo Spiga
• [Pw_forum] parallel execution   Filippo Spiga
• [Pw_forum] PW is frozen   Filippo Spiga
• [Pw_forum] neb-GPU   Filippo Spiga
• [Pw_forum] PW is frozen   Filippo Spiga
• [Pw_forum] MKL FATAL ERROR   Filippo Spiga
• [Pw_forum] Different number of symmetry operations   David Strubbe
• [Pw_forum] Relaxation says max steps reached despite changing nsteps   Alejandro Suarez
• [Pw_forum] big differences in relativistic phonon calculations between v5.0 and v5.3   Alaska Subedi
• [Pw_forum] big differences in relativistic phonon calculations between v5.0 and v5.3   Alaska Subedi
• [Pw_forum] parallel execution   Sakhrawi Taoufek
• [Pw_forum] projwfc.x   Sakhrawi Taoufek
• [Pw_forum] murnaghan : bct   Sakhrawi Taoufek
• [Pw_forum] murnaghan : bct   Sakhrawi Taoufek
• [Pw_forum] ionic temperature in CP   Antonio Tilocca
• [Pw_forum] PW is frozen   TRINITE Virginie
• [Pw_forum] PW is frozen   TRINITE Virginie
• [Pw_forum] PW is frozen   TRINITE Virginie
• [Pw_forum] PAW or USPP   Suza W
• [Pw_forum] PAW or USPP   Suza W
• [Pw_forum] PAW or USPP   Suza W
• [Pw_forum] DFT+U   Suza W
• [Pw_forum] DFT+U   Suza W
• [Pw_forum] PAW or USPP   Yun Wang
• [Pw_forum] Test   Yun Wang
• [Pw_forum] problems of the K points of the unit cell and supercell   Yun Wang
• [Pw_forum] Is the results of structural relaxiation by pwscf accurate?   Yun Wang
• [Pw_forum] Test   Darshana Wickramaratne
• [Pw_forum] using pp.x to calculate psi^2   Hongze Xia
• [Pw_forum] using pp.x to calculate psi^2   Hongze Xia
• [Pw_forum] using pp.x to calculate psi^2   Hongze Xia
• [Pw_forum] problem with installing gipaw   Yong Xue
• [Pw_forum] Not convergence of the scf in phonon calculation   GAO Zhe
• [Pw_forum] Is the results of structural relaxiation by pwscf accurate?   GAO Zhe
• [Pw_forum] How to construct the Coulomb potential using the ld1.x?   Wei Zhou
• [Pw_forum] neb input using runjob   alberto ambrosetti
• [Pw_forum] Not converging scf calculation   pascal boulet
• [Pw_forum] S matrix not positive definite   farouk boutaiba
• [Pw_forum] problem with bands.x   Krishna chaitanya
• [Pw_forum] problem with bands.x   Krishna chaitanya
• [Pw_forum] problem with bands.x   Krishna chaitanya
• [Pw_forum] problem with bands.x   Krishna chaitanya
• [Pw_forum] problem with bands.x   Krishna chaitanya
• [Pw_forum] problem with bands.x   Krishna chaitanya
• [Pw_forum] Not converging scf calculation   somayeh fotohi
• [Pw_forum] Error Message for HSE functional   yukihiro_okuno at fujifilm.co.jp
• [Pw_forum] graphene conduction bands   fabrizio gala
• [Pw_forum] pw_forum list   raha khalili
• [Pw_forum] problem with bands.x   raha khalili
• [Pw_forum] How to confirm the transition state structure   moonfine at mail.sdu.edu.cn
• [Pw_forum] hexagonal structure   shiva mokhavat
• [Pw_forum] pseudopotential for Hg   shiva mokhavat
• [Pw_forum] pseudopotential for Hg   shiva mokhavat
• [Pw_forum] optical properties   shiva mokhavat
• [Pw_forum] Fwd: optical properties   shiva mokhavat
• [Pw_forum] PWSCF, shiva mokhavat has invited you to open a Gmail account   shiva mokhavat
• [Pw_forum] optical properties   shiva mokhavat
• [Pw_forum] optical properties   shiva mokhavat
• [Pw_forum] optical absorption spectrum using turboTDDFT   henry odhiambo
• [Pw_forum] Parity of electronic wave function   koushik pal
• [Pw_forum] Mn PAW PP   mohnish pandey
• [Pw_forum] Mn PAW PP   mohnish pandey
• [Pw_forum] hybrid functional   mohnish pandey
• [Pw_forum] hybrid functional   mohnish pandey
• [Pw_forum] S matrix not positive definite   mohnish pandey
• [Pw_forum] Relaxation says max steps reached despite changing nsteps   mohnish pandey
• [Pw_forum] optical properties   mohnish pandey
• [Pw_forum] Is the results of structural relaxiation by pwscf accurate?   mohnish pandey
• [Pw_forum] problem with bands.x   mwonga patrick
• [Pw_forum] Problem in QHA   zafar rasheed
• [Pw_forum] Problem in QHA calculation   zafar rasheed
• [Pw_forum] Problem in QHA   zafar rasheed
• [Pw_forum] Problem in QHA   zafar rasheed
• [Pw_forum] Sub: Test to activate   Peram sreenivasa reddy
• [Pw_forum] Reg: Not able to get mean square displacements for all atoms   Peram sreenivasa reddy
• [Pw_forum] Reg: error in phonon calculations   Peram sreenivasa reddy
• [Pw_forum] PhD Position in Computational Physics/Chemistry, Nancy, France   dario rocca
• [Pw_forum] conduction band wavefunction   pari shok
• [Pw_forum] charge density in real space   shruti shukla
• [Pw_forum] charge density in real space   shruti shukla
• [Pw_forum] exit status 137   vijaya subramanian
• [Pw_forum] exit status 137   vijaya subramanian
• [Pw_forum] A question about finite homogeneous electric field   wanghongwei0730
• [Pw_forum] Bug in matdyn.f90   xirainbow
• [Pw_forum] How to set "electrons" parameters in ph.x ?   xirainbow
• [Pw_forum] How to set "electrons" parameters in ph.x ?   xirainbow
• [Pw_forum] murnaghan : bct   xirainbow
• [Pw_forum] Not convergence of the scf in phonon calculation   xirainbow
• [Pw_forum] Slip in comments of dynmat.f90   xirainbow
• [Pw_forum] Difficulties with scf convergence   Никита Вакула
• [Pw_forum] Difficulties with scf convergence   Никита Вакула
• [Pw_forum] Nanojunction calculation   昱璋陳
• [Pw_forum] Not converging scf calculation   李晓川
• [Pw_forum] Not converging scf calculation   李晓川
• [Pw_forum] Not convergence of the scf in phonon calculation   李晓川
• [Pw_forum] Not convergence of the scf in phonon calculation   李晓川
• [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?   李晓川
• [Pw_forum] Is the results of structural relaxiation by pwscf accurate?   李晓川

Last message date: Tue Apr 30 22:59:51 CEST 2013
Archived on: Wed Feb 28 11:11:00 CET 2018

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