March 2017 Archives by author

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Starting: Wed Mar 1 01:36:47 CET 2017
Ending: Fri Mar 31 20:41:10 CEST 2017
Messages: 233

• [Pw_forum] A system with zero total magnetization and -1 total charge   Mortaza Aghtar
• [Pw_forum] vdW correction bilayers TMDC   Sohail Ahmad
• [Pw_forum] Induced dipole   Oliviero Andreussi
• [Pw_forum] Error in routine iosys (1):   Oier Arcelus
• [Pw_forum] RV: Error cannot remap grid on k-point list   Oier Arcelus
• [Pw_forum] Irreducible Representation for a list of q-points   Vahid Askarpour
• [Pw_forum] Overlap integral for periodic part of eigenfunction   Vahid Askarpour
• [Pw_forum] Overlap integral for periodic part of eigenfunction   Vahid Askarpour
• [Pw_forum] atomic displacements in phonon calculations   Azadi, Sam
• [Pw_forum] atomic displacements in phonon calculations   Azadi, Sam
• [Pw_forum] atomic displacements in phonon calculations   Azadi, Sam
• [Pw_forum] atomic displacements in phonon calculations   Azadi, Sam
• [Pw_forum] Hybrid calculation with ACE in QE v.6.1   Taylor Barnes
• [Pw_forum] Hybrid calculation with ACE in QE v.6.1   Taylor Barnes
• [Pw_forum] Do STM simulations work with spin-orbit coupling?   Tom Berlijn
• [Pw_forum] Machinery behind QE pw computation   Sitangshu Bhattacharya
• [Pw_forum] Monolayer WSe2 band structure related problems   Anindya Bose
• [Pw_forum] Monolayer WSe2 band structure related problems   Anindya Bose
• [Pw_forum] Monolayer WSe2 band structure related problems   Anindya Bose
• [Pw_forum] Monolayer WSe2 band structure related problems   Anindya Bose
• [Pw_forum] Monolayer WSe2 related problems   Anindya Bose
• [Pw_forum] Band Structure related Query   Anindya Bose
• [Pw_forum] Monolayer WSe2 band structure related problems   Thomas Brumme
• [Pw_forum] tetrahedra occupations   Thomas Brumme
• [Pw_forum] Monolayer WSe2 related problems   Thomas Brumme
• [Pw_forum] Monolayer WSe2 band structure related problems   Giovanni Cantele
• [Pw_forum] Monolayer WSe2 band structure related problems   Giovanni Cantele
• [Pw_forum] Monolayer WSe2 band structure related problems   Giovanni Cantele
• [Pw_forum] Cutoff and K_Points Convergence Test   Giovanni Cantele
• [Pw_forum] Error in routine iosys (1):   Giovanni Cantele
• [Pw_forum] Convergence issue: spin-orbit + spin + electric field   Giovanni Cantele
• [Pw_forum] Kpoints using tpiba_b for egde stages calculations (re-posting)   Giovanni Cantele
• [Pw_forum] Electronic band structure calculation of Si using supercell   Giovanni Cantele
• [Pw_forum] Electronic band structure calculation of Si using supercell   Giovanni Cantele
• [Pw_forum] possible filename inconsistency between ph.x and q2r.x ????   Giovanni Cantele
• [Pw_forum] possible filename inconsistency between ph.x and q2r.x ????   Giovanni Cantele
• [Pw_forum] possible filename inconsistency between ph.x and q2r.x ????   Giovanni Cantele
• [Pw_forum] Structure shrinks in SCF output file   Anand Chandra
• [Pw_forum] Absolute energy values   Anand Chandra
• [Pw_forum] PBESol for 2D material   Andrey Chibisov
• [Pw_forum] Error in Turbo_lanczos.x to calculate the adsorption coefficiency   LEUNG Clarence
• [Pw_forum] 答复: Error in Turbo_lanczos.x to calculate the adsorption coefficiency   LEUNG Clarence
• [Pw_forum] Error in Ph.x for calculation Raman spectrum   LEUNG Clarence
• [Pw_forum] How to choose the sample_bias in STM simulation?   LEUNG Clarence
• [Pw_forum] Documentation on atomic velocities   LEUNG Clarence
• [Pw_forum] Problem in surface relaxation of (1 1 2)   LEUNG Clarence
• [Pw_forum] nscf run of GGA+U   Matteo Cococcioni
• [Pw_forum] Band Energy?   BARRETEAU Cyrille
• [Pw_forum] Error in routine potinit (1): starting and expected charges differ   Sunetra Das
• [Pw_forum] Induced dipole   Alexandra Davila
• [Pw_forum] 62 atom interface relaxation   Cameron Foss
• [Pw_forum] PHonon calculation in amorphous cell   Louis Fry-Bouriaux
• [Pw_forum] vc-relax restart from interrupted run   Louis Fry-Bouriaux
• [Pw_forum] 62 atom interface relaxation   Louis Fry-Bouriaux
• [Pw_forum] Phonon axsf does not move in XCrysden   Louis Fry-Bouriaux
• [Pw_forum] Phonon axsf does not move in XCrysden   Louis Fry-Bouriaux
• [Pw_forum] Kpoints using tpiba_b   Mohammed Ghadiyali
• [Pw_forum] Kpoints using tpiba_b for egde stages calculations (re-posting)   Mohammed Ghadiyali
• [Pw_forum] Kpoints using tpiba_b for egde stages calculations (re-posting)   Mohammed Ghadiyali
• [Pw_forum] Absolute energy values   Vipul Shivaji Ghemud
• [Pw_forum] nscf run of GGA+U   Paolo Giannozzi
• [Pw_forum] nscf run of GGA+U   Paolo Giannozzi
• [Pw_forum] atomic displacements in phonon calculations   Paolo Giannozzi
• [Pw_forum] atomic displacements in phonon calculations   Paolo Giannozzi
• [Pw_forum] nscf run of GGA+U   Paolo Giannozzi
• [Pw_forum] Structure shrinks in SCF output file   Paolo Giannozzi
• [Pw_forum] Band Energy?   Paolo Giannozzi
• [Pw_forum] QE 6.1 and PLUMED 2   Paolo Giannozzi
• [Pw_forum] QE 6.0 compilation problem   Paolo Giannozzi
• [Pw_forum] turbo-TDDFT & ACE   Paolo Giannozzi
• [Pw_forum] Error in ph.x calculation: eigenvectors not orthogonal   Paolo Giannozzi
• [Pw_forum] report an error   Paolo Giannozzi
• [Pw_forum] Hybrid calculation with ACE in QE v.6.1   Paolo Giannozzi
• [Pw_forum] Hybrid calculation with ACE in QE v.6.1   Paolo Giannozzi
• [Pw_forum] __OPENMP flag in QE   Paolo Giannozzi
• [Pw_forum] Problem with PP in version 6.0   Paolo Giannozzi
• [Pw_forum] Bug report (QE 6.1): Hybrid functional + Gamma-trick   Paolo Giannozzi
• [Pw_forum] vc-md calculation   Paolo Giannozzi
• [Pw_forum] RV: Error cannot remap grid on k-point list   Paolo Giannozzi
• [Pw_forum] Errors in test-suite qe-6.0 and qe-6.1 how bad ?   Paolo Giannozzi
• [Pw_forum] possible filename inconsistency between ph.x and q2r.x ????   Paolo Giannozzi
• [Pw_forum] How to correctly use Wyckoff potition and crystal_sg in QE?   Paolo Giannozzi
• [Pw_forum] GWW issue   Paolo Giannozzi
• [Pw_forum] Error in pw.x with QE 5.4 version   Paolo Giannozzi
• [Pw_forum] Bug report (QE 6.1): Hybrid functional + Gamma-trick   Paolo Giannozzi
• [Pw_forum] Regarding the description of tot_charge   Paolo Giannozzi
• [Pw_forum] How to download a QE snapshot from SVN repository   Paolo Giannozzi
• [Pw_forum] gk_sort igk(ig) versus igk_k(ig, ik) possible bug in old versions of wfck2r.f90?   Stefano de Gironcoli
• [Pw_forum] ph.x - electron-phonon + soc   Sylwia Golab
• [Pw_forum] fully-relativistic electron-phonon calculations with ph.x   Sylwia Golab
• [Pw_forum] QE 6.1 and PLUMED 2   Neven Golenić
• [Pw_forum] Error running bands.x / dos.x   Sunny Gupta
• [Pw_forum] Band Structure related Query   Manu Hegde
• [Pw_forum] ph.x run on GRID including drho_star for d3q.x calculation   Min Hong
• [Pw_forum] ph.x run on GRID including drho_star for d3q.x calculation   Min Hong
• [Pw_forum] GWW issue   Manoar Hossain
• [Pw_forum] Phonon axsf does not move in XCrysden   Huang, Xu
• [Pw_forum] Error in Turbo_lanczos.x to calculate the adsorption coefficiency   Timrov Iurii
• [Pw_forum] 答复: Error in Turbo_lanczos.x to calculate the adsorption coefficiency   Timrov Iurii
• [Pw_forum] folder corresponding to outdir is empty   Kajal Jindal
• [Pw_forum] folder corresponding to outdir is empty   Kajal Jindal
• [Pw_forum] "Too many g vector" error in vc-relax   Mohammadreza Karamad
• [Pw_forum] "Too many g vector" error in vc-relax   Mohammadreza Karamad
• [Pw_forum] Hybrid calculation with ACE in QE v.6.1   Mohammed Khalafalla
• [Pw_forum] Hybrid calculation with ACE in QE v.6.1   Mohammed Khalafalla
• [Pw_forum] problem with PWgui-6.0   Tone Kokalj
• [Pw_forum] problem with PWgui-6.0 (Tone Kokalj)   Tone Kokalj
• [Pw_forum] Phonon axsf does not move in XCrysden   Tone Kokalj
• [Pw_forum] Phonon axsf does not move in XCrysden   Tone Kokalj
• [Pw_forum] Single molecules under high pressure-reg   Yedu Kondalu
• [Pw_forum] Single molecules under high pressure-reg   Yedu Kondalu
• [Pw_forum] Atomic positions of atoms in hybrid perovskite CH3NH3PbI3 ?   Saurabh Kumar
• [Pw_forum] __OPENMP flag in QE   Ye Luo
• [Pw_forum] __OPENMP flag in QE   Ye Luo
• [Pw_forum] Compiling QE 6.1 with Intel   Ye Luo
• [Pw_forum] DFT+U+SOC   FARAH MARSUSI
• [Pw_forum] LDA+U PDOS   FARAH MARSUSI
• [Pw_forum] 'outdir'   Nkosinathi Malaza
• [Pw_forum] 'outdir'   Nkosinathi Malaza
• [Pw_forum] QE 6.0 compilation problem   Michel Marcondes
• [Pw_forum] Single molecules under high pressure-reg   Nicola Marzari
• [Pw_forum] Single molecules under high pressure-reg   Nicola Marzari
• [Pw_forum] NEB first_last_opt   Giuseppe Mattioli
• [Pw_forum] NEB first_last_opt   Giuseppe Mattioli
• [Pw_forum] using the stress tensor to compute cell gradients   Jessica McKinley
• [Pw_forum] Atomic positions of atoms in hybrid perovskite   Eduardo Menendez
• [Pw_forum] Atomic positions of atoms in hybrid perovskite CH3NH3PbI3 ?   Andrius Merkys
• [Pw_forum] Cutoff and K_Points Convergence Test   Mofrad, Amir Mehdi (MU-Student)
• [Pw_forum] Band Energy?   Ryky Nelson
• [Pw_forum] Band Energy?   Ryky Nelson
• [Pw_forum] Band Energy?   Ryky Nelson
• [Pw_forum] Band Energy?   Ryky Nelson
• [Pw_forum] Compiling QE 6.1 with Intel   Carlo Nervi
• [Pw_forum] Problem while compiling QE v5.3.0 with ELPA   Rolly Ng
• [Pw_forum] Problem while compiling QE v5.3.0 with ELPA   Rolly Ng
• [Pw_forum] Failed to explicit offload QE on Intel Xeon Phi 7120P (KNC)   Rolly Ng
• [Pw_forum] bug found in pwi2xsf.f90   Huu Chuong Nguyën
• [Pw_forum] NEB first_last_opt   Aleksandra Oranskaia
• [Pw_forum] QE 6.0 compilation problem   Bramha Pandey
• [Pw_forum] nscf run of GGA+U   Lorenzo Paulatto
• [Pw_forum] atomic displacements in phonon calculations   Lorenzo Paulatto
• [Pw_forum] Band Energy?   Lorenzo Paulatto
• [Pw_forum] Single molecules under high pressure-reg   Lorenzo Paulatto
• [Pw_forum] ph.x run on GRID including drho_star for d3q.x calculation   Lorenzo Paulatto
• [Pw_forum] ph.x run on GRID including drho_star for d3q.x calculation   Lorenzo Paulatto
• [Pw_forum] Overlap integral for periodic part of eigenfunction   Lorenzo Paulatto
• [Pw_forum] Overlap integral for periodic part of eigenfunction   Lorenzo Paulatto
• [Pw_forum] Problem executing file with "ibrav = -12" (with a negative number)   Lorenzo Paulatto
• [Pw_forum] PAW and core electrons   Lorenzo Paulatto
• [Pw_forum] PAW and core electrons   Lorenzo Paulatto
• [Pw_forum] Phonon axsf does not move in XCrysden   Lorenzo Paulatto
• [Pw_forum] Phonon axsf does not move in XCrysden   Lorenzo Paulatto
• [Pw_forum] Pw_forum Digest, Vol 116, Issue 24   Lorenzo Paulatto
• [Pw_forum] possible filename inconsistency between ph.x and q2r.x ????   Lorenzo Paulatto
• [Pw_forum] possible filename inconsistency between ph.x and q2r.x ????   Lorenzo Paulatto
• [Pw_forum] possible filename inconsistency between ph.x and q2r.x ????   Lorenzo Paulatto
• [Pw_forum] How to keep the magnetic moment   Lorenzo Paulatto
• [Pw_forum] Zero Point Energy   Francesco Pelizza
• [Pw_forum] About output of PDOS calculations of CeO2   Phanikumar Pentyala
• [Pw_forum] QE-GPU (Submitting calculations)   Phanikumar Pentyala
• [Pw_forum] About OCCUPATIONS options in relax calculations   Phanikumar Pentyala
• [Pw_forum] QE 6.0 compilation problem   Arles V. Gil Rebaza
• [Pw_forum] pseudo potential for Cs   Arles V. Gil Rebaza
• [Pw_forum] Error in ph.x calculation: eigenvectors not orthogonal   Pablo García Risueño
• [Pw_forum] Bands.x writing empty .rap file   Rojas Solorzano, Tomas
• [Pw_forum] Pulay Stress   Umesh Roy
• [Pw_forum] Documentation on atomic velocities   Ilya Ryabinkin
• [Pw_forum] Documentation on atomic velocities   Ilya Ryabinkin
• [Pw_forum] Documentation on atomic velocities   Ilya Ryabinkin
• [Pw_forum] Regarding the description of tot_charge   Kondaiah Samudrala
• [Pw_forum] turbo-TDDFT & ACE   Biswajit Santra
• [Pw_forum] IR+Raman modes in phonon calculations   Deepashri Saraf
• [Pw_forum] Structure shrinks in SCF output file   Saurav Sarma
• [Pw_forum] Structure shrinks in SCF output file   Saurav Sarma
• [Pw_forum] Monolayer WSe2 band structure related problems   Ari P Seitsonen
• [Pw_forum] Problem while compiling QE v5.3.0 with ELPA   Ari P Seitsonen
• [Pw_forum] Monolayer WSe2 band structure related problems   Ari P Seitsonen
• [Pw_forum] Error in Ph.x for calculation Raman spectrum   Ari P Seitsonen
• [Pw_forum] how to do optimization with the lattice parameters in-plane being fixed   Ari P Seitsonen
• [Pw_forum] Compiling QE 6.1 with Intel   Ari P Seitsonen
• [Pw_forum] vc-relax   Ari P Seitsonen
• [Pw_forum] Bug report (QE 6.1): Hybrid functional + Gamma-trick   Hosung Seo
• [Pw_forum] writing format of lambda_m in write_ns_nc   Mahmoud Payami Shabestari
• [Pw_forum] Compiling QE 6.1 with Intel   Mahmoud Payami Shabestari
• [Pw_forum] (no subject)   Pradip Shelke
• [Pw_forum] Error in pw.x with QE 5.4 version   Pradip Shelke
• [Pw_forum] Download a QE snapshot from SVN repository.   Nam Tran
• [Pw_forum] How to download a QE snapshot from SVN repository   Nam Tran
• [Pw_forum] problem with PWgui-6.0   Muthu V
• [Pw_forum] problem with PWgui-6.0   Muthu V
• [Pw_forum] problem with PWgui-6.0 (Tone Kokalj)   Muthu V
• [Pw_forum] problem with PWgui-6.0 (Tone Kokalj)   Muthu V
• [Pw_forum] Errors in test-suite qe-6.0 and qe-6.1 how bad ?   Thibaut VERY
• [Pw_forum] Single molecules under high pressure-reg   Vincenzo Verdolino
• [Pw_forum] regarding issues in installation process of the quantum espresso in win 10, 64 bit   Mahesh Verma
• [Pw_forum] report an error   Shaofeng Wang
• [Pw_forum] Atomic positions of atoms in hybrid perovskite CH3NH3PbI3 ?   Christoph Wolf
• [Pw_forum] f77 ERROR MESSAGE   Haydee Martinez Zavala
• [Pw_forum] f77 ERROR MESSAGE   Haydee Martinez Zavala
• [Pw_forum] Pw_forum Digest, Vol 116, Issue 24   Yusuf Zuntu
• [Pw_forum] pseudo potential for Cs   alberto
• [Pw_forum] Fwd: Query in PWCOND calculation   amzf5
• [Pw_forum] How to correctly use Wyckoff potition and crystal_sg in QE?   balabi
• [Pw_forum] Problem with PP in version 6.0   gangotri dey
• [Pw_forum] Pulay Stress   stefano de gironcoli
• [Pw_forum] Customized version of QEv6.1   nisihara225 at gmail.com
• [Pw_forum] vc-relax   mohammadreza hosseini
• [Pw_forum] Problem executing file with "ibrav = -12" (with a negative number)   hqtst42
• [Pw_forum] gk_sort igk(ig) versus igk_k(ig, ik) possible bug in old versions of wfck2r.f90?   aritz leonardo
• [Pw_forum] Documentation on atomic velocities   luisen
• [Pw_forum] Documentation on atomic velocities   luisen
• [Pw_forum] Documentation on atomic velocities   luisen
• [Pw_forum] nscf run of GGA+U   rezvan molavi
• [Pw_forum] nscf run of GGA+U   rezvan molavi
• [Pw_forum] Large number of bands - Cholesky error   nicvok
• [Pw_forum] Electronic band structure calculation of Si using supercell   phs157144
• [Pw_forum] Electronic band structure calculation of Si using supercell   phs157144
• [Pw_forum] folder corresponding to outdir is empty   dario rocca
• [Pw_forum] Fwd: Query in PWCOND calculation   Sindhu ss
• [Pw_forum] 'outdir'   mousumi uk
• [Pw_forum] MPI-Abort error - reg   chaitanya varma
• [Pw_forum] vc-md calculation   ade wale
• [Pw_forum] got kind of crazy phonon frequency   wangwy13
• [Pw_forum] nscf run of GGA+U   project way
• [Pw_forum] tetrahedra occupations   project way
• [Pw_forum] PAW and core electrons   eugenia wetrowa
• [Pw_forum] PAW and core electrons   eugenia wetrowa
• [Pw_forum] QE version for windows   zhizhichangjiuye
• [Pw_forum] PBESol for 2D material   Максим Арсентьев
• [Pw_forum] PBESol for 2D material   Максим Арсентьев
• [Pw_forum] PBESol for 2D material   Максим Арсентьев
• [Pw_forum] how to do optimization with the lattice parameters in-plane being fixed   朱林光
• [Pw_forum] How to keep the magnetic moment   毛飞

Last message date: Fri Mar 31 20:41:10 CEST 2017
Archived on: Wed Feb 28 11:16:22 CET 2018

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