December 2017 Archives by date

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Starting: Fri Dec 1 09:51:33 CET 2017
Ending: Sun Dec 31 05:57:02 CET 2017
Messages: 186

• [Pw_forum] Determining the value of emaxpos and eopreg   Giovanni Cantele
• [Pw_forum] Problems with phonones in Fe   Krishnendu Mukherjee
• [Pw_forum] pw2wannier90.x : compute_dmn: Symmetry operator ( 1) could not transform Wannier function ( 1).   balabi
• [Pw_forum] Error in routine sym_rho_init_shell (4): lone vector   Paolo Giannozzi
• [Pw_forum] convergence problem in scf calculation in rare earth oxide Sm2O3   Mohammed Khalafalla
• [Pw_forum] What are wfc files outside prefix.save folder?   balabi
• [Pw_forum] (no subject)   Yuhit Gupta
• [Pw_forum] Bader Analysis - Critic2   Mahdi Faghihnasiri
• [Pw_forum] Bader Analysis - Critic2   Alberto Otero de la Roza
• [Pw_forum] problem in relaxing gold cluster   hajar zareyi
• [Pw_forum] problem in relaxing gold cluster   Ari P Seitsonen
• [Pw_forum] Error in routine sym_rho_init_shell (4): lone vector   Manoar Hossain
• [Pw_forum] (no subject)   Mitsuaki Kawamura
• [Pw_forum] problem in relaxing gold cluster   David Foster
• [Pw_forum] SOC pseudopotential   Eliya Asmani
• [Pw_forum] Phonon dispersion with LO-TO splitting   Barnali Bhattacharya
• [Pw_forum] SOC pseudopotential   Lorenzo Paulatto
• [Pw_forum] Error in routine sym_rho_init_shell (4): lone vector   Paolo Giannozzi
• [Pw_forum] What are wfc files outside prefix.save folder?   Paolo Giannozzi
• [Pw_forum] Phonon dispersion with LO-TO splitting   Lorenzo Paulatto
• [Pw_forum] SOC pseudopotential   Eliya Asmani
• [Pw_forum] SOC pseudopotential   Vahid Askarpour
• [Pw_forum] SOC pseudopotential   Eliya Asmani
• [Pw_forum] pw2casino + SOC   Eliya Asmani
• [Pw_forum] How to fix angles in VC-Relax?   David Foster
• [Pw_forum] SOC pseudopotential   Vahid Askarpour
• [Pw_forum] SOC pseudopotential   Marrazzo Antimo
• [Pw_forum] Getting the interatomic force constants from pw.x   Dan Gil
• [Pw_forum] problem in relaxing gold cluster   hajar zareyi
• [Pw_forum] Pw_forum Digest, Vol 125, Issue 4   Yuhit Gupta
• [Pw_forum] Guidance regarding calculation of fephdos of bcc iron ferrite   Krishnendu Mukherjee
• [Pw_forum] Guidance regarding calculation of fephdos of bcc iron ferrite   Krishnendu Mukherjee
• [Pw_forum] Run head.x on multiple nodes   alberto
• [Pw_forum] Guidance regarding calculation of fephdos of bcc iron ferrite   Krishnendu Mukherjee
• [Pw_forum] SCF Convergence Criteria   David Foster
• [Pw_forum] SCF Convergence Criteria   David Foster
• [Pw_forum] SCF Convergence Criteria   David Foster
• [Pw_forum] Pseudopotential for indium   Pascal Boulet
• [Pw_forum] Pseudopotential for indium   Lorenzo Paulatto
• [Pw_forum] SCF Convergence Criteria   Lorenzo Paulatto
• [Pw_forum] SCF Convergence Criteria   David Foster
• [Pw_forum] pbcpy - a Python alternative to pp.x plot   Alessandro Genova
• [Pw_forum] Pseudopotential for indium   Pascal Boulet
• [Pw_forum] Pseudopotential for indium   Pascal Boulet
• [Pw_forum] Pseudopotential for indium   Saif Ullah
• [Pw_forum] Pseudopotential for indium   Paolo Giannozzi
• [Pw_forum] Pseudopotential for indium   Mahmoud Payami Shabestari
• [Pw_forum] Pseudopotential for indium   Nicola Marzari
• [Pw_forum] Pseudopotential for indium   Saif Ullah
• [Pw_forum] Pseudopotential for indium   Paolo Giannozzi
• [Pw_forum] Computational Speed for pw.x   Amar Singh
• [Pw_forum] Computational Speed for pw.x   Sitangshu Bhattacharya
• [Pw_forum] Computational Speed for pw.x   Amar Singh
• [Pw_forum] Computational Speed for pw.x   Lorenzo Paulatto
• [Pw_forum] What are wfc files outside prefix.save folder?   balabi
• [Pw_forum] Computational Speed for pw.x   Sitangshu Bhattacharya
• [Pw_forum] Pseudopotential for indium   Pascal Boulet
• [Pw_forum] pw2casino + SOC   Lorenzo Paulatto
• [Pw_forum] Computational Speed for pw.x   Lorenzo Paulatto
• [Pw_forum] Pseudopotential for indium   Saif Ullah
• [Pw_forum] Getting force acting on each atom pw.x   Dan Gil
• [Pw_forum] Getting force acting on each atom pw.x   Paolo Giannozzi
• [Pw_forum] Getting force acting on each atom pw.x   Giuseppe Mattioli
• [Pw_forum] Pseudopotential for indium   Pascal Boulet
• [Pw_forum] charging a metal ion in front of insulating plane   Christoph Wolf
• [Pw_forum] [Re:] charging a metal ion in front of insulating plane   Christoph Wolf
• [Pw_forum] [Re:] charging a metal ion in front of insulating plane   Marzari Nicola
• [Pw_forum] charging a metal ion in front of insulating plane   degironc
• [Pw_forum] QM/MM   Paolo Giannozzi
• [Pw_forum] Getting force acting on each atom pw.x   Dan Gil
• [Pw_forum] error in projwfc.x   kulwinder kaur
• [Pw_forum] Error in Phonon dispersion calculation   Mohammed Ghadiyali
• [Pw_forum] pw2casino + SOC   Eliya Asmani
• [Pw_forum] Updates to the Library of Crystallographic Prototypes   Michael Mehl
• [Pw_forum] QE-GPU performance   Phanikumar Pentyala
• [Pw_forum] QE-GPU performance   Rolly Ng
• [Pw_forum] Computational Speed for pw.x   Yasser Fowad AlWahedi
• [Pw_forum] davcio error in phonon restart   Claudio Perottoni
• [Pw_forum] about ploting of phonon dispersion   surender at iitk.ac.in
• [Pw_forum] davcio error in phonon restart   Pietro Delugas
• [Pw_forum] Pw_forum Digest, Vol 125, Issue 8   Phanikumar Pentyala
• [Pw_forum] davcio error in phonon restart   Claudio Perottoni
• [Pw_forum] Computational Speed for pw.x   Amar Singh
• [Pw_forum] Highest occupied level is higher than the lowest unoccupied level and the band-gap problem   Uri Argaman
• [Pw_forum] QE-GPU performance   Rolly Ng
• [Pw_forum] Computational Speed for pw.x   Lorenzo Paulatto
• [Pw_forum] Computational Speed for pw.x   Amar Singh
• [Pw_forum] Phonons in 2D boron nitride   Francesco Delodovici
• [Pw_forum] Phonons in 2D boron nitride   Sitangshu Bhattacharya
• [Pw_forum] Phonons in 2D boron nitride   Sitangshu Bhattacharya
• [Pw_forum] Computational Speed for pw.x   Lorenzo Paulatto
• [Pw_forum] Phonons in 2D boron nitride   Lorenzo Paulatto
• [Pw_forum] Phonons in 2D boron nitride   Nicola Marzari
• [Pw_forum] pw2casino + SOC   Eliya Asmani
• [Pw_forum] vdW corrections in phonon calculations   Gautam Gaddemane
• [Pw_forum] dielectric tensor and Born effective charge tensor   Min Hong
• [Pw_forum] dielectric tensor and Born effective charge tensor   Lorenzo Paulatto
• [Pw_forum] Phonons in 2D boron nitride   Francesco Delodovici
• [Pw_forum] vdW corrections in phonon calculations   Giovanni Cantele
• [Pw_forum] vdW corrections in phonon calculations   Karim Elgammal
• [Pw_forum] dielectric tensor and Born effective charge tensor   Pietro Delugas
• [Pw_forum] Unexpected error in NEB calculation   jibiaoli
• [Pw_forum] q2r not reading matdyn   A. Jain
• [Pw_forum] Unexpected error in NEB calculation   Paolo Giannozzi
• [Pw_forum] Mailing list down   Paolo Giannozzi
• [Pw_forum] Force is fluctuating for water system   Narendranath Ghosh
• [Pw_forum] Optical properties: Real and imaginary part of dielectric function, Reflectivity, Energy loss function, Refractive index, dielectric constant, absorption spectrum   Sudha Priyanka
• [Pw_forum] Merging output files   Anuja Chanana
• [Pw_forum] error- dE0s is positive which should never happen   B S Bhushan
• [Pw_forum] Merging output files   Lorenzo Paulatto
• [Pw_forum] Force is fluctuating for water system   Lorenzo Paulatto
• [Pw_forum] q2r not reading matdyn   A. Jain
• [Pw_forum] error- dE0s is positive which should never happen   Saif Ullah
• [Pw_forum] Making valance band maximum to align at 0 level   Sitangshu Bhattacharya
• [Pw_forum] error- dE0s is positive which should never happen   B S Bhushan
• [Pw_forum] What's the meaning of the output file produced by projwfc.x   jibiaoli
• [Pw_forum] Pw_forum Digest, Vol 125, Issue 13   Anuja Chanana
• [Pw_forum] Pw_forum Digest, Vol 125, Issue 13   Anuja Chanana
• [Pw_forum] Pw_forum Digest, Vol 125, Issue 13   Lorenzo Paulatto
• [Pw_forum] error- dE0s is positive which should never happen   Saif Ullah
• [Pw_forum] The influence of mixing_beta in scf calculation and alpha_mixing in phonon calculation   黄志硕
• [Pw_forum] k-mesh vs q-mesh   A. Jain
• [Pw_forum] Converged SCF total energies different in 6.0/6.1/6.2   WF
• [Pw_forum] Converged SCF total energies different in 6.0/6.1/6.2   Paolo Giannozzi
• [Pw_forum] Converged SCF total energies different in 6.0/6.1/6.2   Lorenzo Paulatto
• [Pw_forum] Example matdyn.in file for bcc iron ferrite   Krishnendu Mukherjee
• [Pw_forum] error- dE0s is positive which should never happen   B S Bhushan
• [Pw_forum] problem of intertwined bands in bandstructure   Omar BESBES
• [Pw_forum] problem in relaxing gold cluster   hajar zareyi
• [Pw_forum] Force is fluctuating for water system   Ari P Seitsonen
• [Pw_forum] Force is fluctuating for water system   Narendranath Ghosh
• [Pw_forum] Where to put psuedo potential for run-tests?   Downs, Andrew S CTR USARMY ARL (US)
• [Pw_forum] Converged SCF total energies different in 6.0/6.1/6.2   WF
• [Pw_forum] Where to put psuedo potential for run-tests?   Paolo Giannozzi
• [Pw_forum] [Non-DoD Source] Re: Where to put psuedo potential for run-tests?   Downs, Andrew S CTR USARMY ARL (US)
• [Pw_forum] [Non-DoD Source] Re: Where to put psuedo potential for run-tests?   Downs, Andrew S CTR USARMY ARL (US)
• [Pw_forum] Error: ...excited on signal 9 (killed)   Amar Singh
• [Pw_forum] [Non-DoD Source] Re: Where to put psuedo potential for run-tests?   Paolo Giannozzi
• [Pw_forum] problem in relaxing gold cluster   Yasser Fowad AlWahedi
• [Pw_forum] Force is fluctuating for water system   Marzari Nicola
• [Pw_forum] Error: ...excited on signal 9 (killed)   Ilya Ryabinkin
• [Pw_forum] Force is fluctuating for water system   Narendranath Ghosh
• [Pw_forum] Reg: Plotting of phonon dispersion with inclusion of spin-orbit coupling   pachineela rambabu
• [Pw_forum] Error when restarting: wrong size for pwt   pboulet
• [Pw_forum] Does number of atoms change after optimization   Madhurya Chandel
• [Pw_forum] Does number of atoms change after optimization   Som Narayan
• [Pw_forum] Reg: Plotting of phonon dispersion with inclusion of spin-orbit coupling   Vahid Askarpour
• [Pw_forum] Does number of atoms change after optimization   Madhurya Chandel
• [Pw_forum] Error while calculating Tc using Allen-Dynes formula   pachineela rambabu
• [Pw_forum] Reg: Plotting of phonon dispersion with inclusion of spin-orbit coupling   pachineela rambabu
• [Pw_forum] Does number of atoms change after optimization   Manu Hegde
• [Pw_forum] Does number of atoms change after optimization   Vahid Askarpour
• [Pw_forum] Reg: Plotting of phonon dispersion with inclusion of spin-orbit coupling   Hüseyin Yasin Uzunok
• [Pw_forum] Problem during phonon calculation of bcc iron ferrite   Krishnendu Mukherjee
• [Pw_forum] Reg: Plotting of phonon dispersion with inclusion of spin-orbit coupling   pachineela rambabu
• [Pw_forum] Problem during phonon calculation of bcc iron ferrite   Lorenzo Paulatto
• [Pw_forum] Reg: Plotting of phonon dispersion with inclusion of spin-orbit coupling   Hüseyin Yasin Uzunok
• [Pw_forum] Error while calculating Tc using Allen-Dynes formula   Isaiah Moses
• [Pw_forum] Reg: Plotting of phonon dispersion with inclusion of spin-orbit coupling   pachineela rambabu
• [Pw_forum] Error while calculating Tc using Allen-Dynes formula   pachineela rambabu
• [Pw_forum] Error when restarting: wrong size for pwt   Paolo Giannozzi
• [Pw_forum] scf convergence of defected hBN   lt15
• [Pw_forum] Problem during phonon calculation of bcc iron   Krishnendu Mukherjee
• [Pw_forum] error in compilation of WEST   Eduardo Menendez
• [Pw_forum] scf convergence of defected hBN   Paolo Giannozzi
• [Pw_forum] Error in UPF.F90 in Modules   David Foster
• [Pw_forum] Error in UPF.F90 in Modules   Lorenzo Paulatto
• [Pw_forum] scf convergence of defected hBN   lt15
• [Pw_forum] Determining the value of emaxpos and eopreg   Mohammed Ghadiyali
• [Pw_forum] pmw.x error   FARAH MARSUSI
• [Pw_forum] error in compilation of WEST   Paolo Giannozzi
• [Pw_forum] Error in UPF.F90 in Modules   Paolo Giannozzi
• [Pw_forum] Effective mass calculation- Reg.   Sudha Priyanka
• [Pw_forum] QUERY RELATED TO THE FERMI ENERGY?   Dhara Raval
• [Pw_forum] Effective mass calculation- Reg.   pboulet
• [Pw_forum] Hybrid Calculation   Chemist
• [Pw_forum] Effective mass calculation- Reg.   Sudha Priyanka
• [Pw_forum] BUG in ph.x   Ronald Cohen
• [Pw_forum] Effective mass calculation- Reg.   pboulet
• [Pw_forum] BUG in ph.x   Paolo Giannozzi
• [Pw_forum] Hybrid Calculation   Manu Hegde
• [Pw_forum] Problem in post-processing and work function calculation   Hooman Yaghoobnejad Asl
• [Pw_forum] Hybrid Calculation   Paolo Giannozzi
• [Pw_forum] Hybrid Calculation   Giuseppe Mattioli
• [Pw_forum] Pw_forum Digest, Vol 125, Issue 24   Chemist
• [Pw_forum] error in bands calculations   Muhammad Jawwad Saif

Last message date: Sun Dec 31 05:57:02 CET 2017
Archived on: Wed Feb 28 11:19:02 CET 2018

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