September 2016 Archives by date

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Starting: Thu Sep 1 09:08:42 CEST 2016
Ending: Fri Sep 30 19:51:30 CEST 2016
Messages: 280

• [Pw_forum] How to set the parameters to generater the fake H?   Q.J.Wang
• [Pw_forum] Potential alignment in charged defect supercell   毛飞
• [Pw_forum] ZGEMM or MATMUL for MPI environment   Filippo SPIGA
• [Pw_forum] Band Despression   Santosh Chiniwar
• [Pw_forum] a literature of the linear response theory   wangwei
• [Pw_forum] a literature of the linear response theory   Nicola Marzari
• [Pw_forum] Problem with MPI parallelization: Error in routine zsqmred   Jan Oliver Oelerich
• [Pw_forum] Problem with MPI parallelization: Error in routine zsqmred   Paolo Giannozzi
• [Pw_forum] Restarting phonon calculation with images, possibility of changing the number of images   Thomas Brumme
• [Pw_forum] Band Despression   Santosh Chiniwar
• [Pw_forum] Band Despression   Francesco Pelizza
• [Pw_forum] Band Despression   Stefano de Gironcoli
• [Pw_forum] Problem with MPI parallelization: Error in routine zsqmred   Filippo SPIGA
• [Pw_forum] Restarting phonon calculation with images, possibility of changing the number of images   Thomas Brumme
• [Pw_forum] lda+U abinitio U   Lorenzo Paulatto
• [Pw_forum] Restarting phonon calculation with images, possibility of changing the number of images   Ye Luo
• [Pw_forum] Order of optimization parameters   mohammadreza hosseini
• [Pw_forum] errors testing espresso 5.4.0   Fabricio Cannini
• [Pw_forum] strange population analysis result, in PW v 5.4   Yi Wang
• [Pw_forum] Band Despression   Santosh Chiniwar
• [Pw_forum] Conversion of alat to bhor of CELL_PARAMETERS   Mohammed Ghadiyali
• [Pw_forum] Conversion of alat to bhor of CELL_PARAMETERS   Andrew Supka
• [Pw_forum] Band Dispresion   Santosh Chiniwar
• [Pw_forum] Band Despression   Santosh Chiniwar
• [Pw_forum] Band Despression   Andrew Supka
• [Pw_forum] Band Dispresion   Francesco Pelizza
• [Pw_forum] Calculation of Gibbs free energy for NO2 gas   Rolly Ng
• [Pw_forum] About using plotproj.x   Abdullah N. Albarakati
• [Pw_forum] lda+U abinitio U   Federico Iori
• [Pw_forum] About using plotproj.x   stefano de gironcoli
• [Pw_forum] errors testing espresso 5.4.0   Filippo SPIGA
• [Pw_forum] About using plotproj.x   Abdullah N. Albarakati
• [Pw_forum] lda+U abinitio U   Matteo Cococcioni
• [Pw_forum] errors testing espresso 5.4.0   Paolo Giannozzi
• [Pw_forum] errors testing espresso 5.4.0   Paolo Giannozzi
• [Pw_forum] lda+U abinitio U   Lorenzo Paulatto
• [Pw_forum] pwscf could not find wavefunction   Paolo Giannozzi
• [Pw_forum] strange population analysis result, in PW v 5.4   Paolo Giannozzi
• [Pw_forum] Constrained CPMD   Jalil Mahdizadeh
• [Pw_forum] problem with compilation the 5.4.0 version   Uri Argaman
• [Pw_forum] strange population analysis result, in PW v 5.4   Yi Wang
• [Pw_forum] errors testing espresso 5.4.0   Fabricio Cannini
• [Pw_forum] errors testing espresso 5.4.0   Paolo Giannozzi
• [Pw_forum] errors testing espresso 5.4.0   Fabricio Cannini
• [Pw_forum] problem with compilation the 5.4.0 version   Paolo Giannozzi
• [Pw_forum] Band Dispresion   Dae Kwang Jun
• [Pw_forum] Problem In Creating Contour 3D   efi dwi indari
• [Pw_forum] Problem In Creating Contour 3D   Manu Hegde
• [Pw_forum] Kind of Stress tensor   Mahdi Faghihnasiri
• [Pw_forum] Problem with charged defect calculation   毛飞
• [Pw_forum] FW: About using plotproj.x 2   Abdullah N. Albarakati
• [Pw_forum] Problem with charged defect calculation   Mostafa Youssef
• [Pw_forum] errors testing espresso 5.4.0   Filippo SPIGA
• [Pw_forum] Convergence or band-gap problem in orthorhombic CsPbBr3   Christoph Wolf(신소재공학과)
• [Pw_forum] Convergence or band-gap problem in orthorhombic CsPbBr3   Federico Iori
• [Pw_forum] Negative Phonon Dispersion after geometry optimization twice.   Mohammed Ghadiyali
• [Pw_forum] Negative Phonon Dispersion after geometry optimization twice.   Nicola Marzari
• [Pw_forum] Negative Phonon Dispersion after geometry optimization twice.   Mohammed Ghadiyali
• [Pw_forum] Negative Phonon Dispersion after geometry optimization twice.   Nicola Marzari
• [Pw_forum] atomic position and cell parameters clarification   Lorenzo Pedrazzetti
• [Pw_forum] atomic position and cell parameters clarification   Paolo Giannozzi
• [Pw_forum] Is it possible to separate the phonon calculation from the el-ph calculation and use the GRID technique for phonons?   Thomas Brumme
• [Pw_forum] ask for test runs for installation   Yu, Tao
• [Pw_forum] Is it possible to separate the phonon calculation from the el-ph calculation and use the GRID technique for phonons?   Lorenzo Paulatto
• [Pw_forum] ask for test runs for installation   Filippo Spiga
• [Pw_forum] Convergence or band-gap problem in orthorhombic CsPbBr3   Christoph Wolf(신소재공학과)
• [Pw_forum] Net charge   Barnali Bhattacharya
• [Pw_forum] Dipole moment in presence of an external finite electric field   Barnali Bhattacharya
• [Pw_forum] Convergence or band-gap problem in orthorhombic CsPbBr3   Prasenjit Ghosh
• [Pw_forum] Possibility of obtaining l-dependent potentials from 'atomic'/'ld1'   Ari P Seitsonen
• [Pw_forum] Convergence or band-gap problem in orthorhombic CsPbBr3   Federico Iori
• [Pw_forum] Error in routine diropn   mohammadreza hosseini
• [Pw_forum] Convergence or band-gap problem in orthorhombic CsPbBr3   Christoph Wolf(신소재공학과)
• [Pw_forum] errors testing espresso 5.4.0   Fabricio Cannini
• [Pw_forum] errors testing espresso 5.4.0   Paolo Giannozzi
• [Pw_forum] testing HSE for BCC Fe   Daniel Stoeffler
• [Pw_forum] testing HSE for BCC Fe   Stefano de Gironcoli
• [Pw_forum] testing HSE for BCC Fe   Paolo Giannozzi
• [Pw_forum] testing HSE for BCC Fe   Paolo Giannozzi
• [Pw_forum] testing HSE for BCC Fe   Daniel Stoeffler
• [Pw_forum] testing HSE for BCC Fe   Daniel Stoeffler
• [Pw_forum] testing HSE for BCC Fe   dario rocca
• [Pw_forum] testing HSE for BCC Fe   Giuseppe Mattioli
• [Pw_forum] testing HSE for BCC Fe   Nicola Marzari
• [Pw_forum] testing HSE for BCC Fe   dario rocca
• [Pw_forum] testing HSE for BCC Fe   Daniel Stoeffler
• [Pw_forum] Inconsistency between DOS and Band structure   Ullah, Habib
• [Pw_forum] Inconsistency between DOS and Band structure   Pietro Delugas
• [Pw_forum] Inconsistency between DOS and Band structure   Ullah, Habib
• [Pw_forum] Inconsistency between DOS and Band structure   Pietro Delugas
• [Pw_forum] Inconsistency between DOS and Band structure   Ullah, Habib
• [Pw_forum] errors testing espresso 5.4.0   Fabricio Cannini
• [Pw_forum] errors testing espresso 5.4.0   Paolo Giannozzi
• [Pw_forum] streaming DFT course   Nicola Marzari
• [Pw_forum] External E-field Calculation for Bulk   Mohammad Abu Raihan Miah
• [Pw_forum] External E-field Calculation for Bulk   Mostafa Youssef
• [Pw_forum] different computing cores lead to different results when calculating phonon spectrum by ph.x   XIAOMING ZHANG
• [Pw_forum] different computing cores lead to different results when calculating phonon spectrum by ph.x   Paolo Giannozzi
• [Pw_forum] External E-field Calculation for Bulk   Mohammad Abu Raihan Miah
• [Pw_forum] different computing cores lead to different results when calculating phonon spectrum by ph.x   XIAOMING ZHANG
• [Pw_forum] different computing cores lead to different results when calculating phonon spectrum by ph.x   Axel Kohlmeyer
• [Pw_forum] can not install parallel run of QE   Yu, Tao
• [Pw_forum] can not install parallel run of QE   Paolo Giannozzi
• [Pw_forum] can not install parallel run of QE   Filippo SPIGA
• [Pw_forum] different computing cores lead to different results when calculating phonon spectrum by ph.x   Paolo Giannozzi
• [Pw_forum] can not install parallel run of QE   Yu, Tao
• [Pw_forum] can not install parallel run of QE   Yu, Tao
• [Pw_forum] can not install parallel run of QE   Hüseyin Yasin Uzunok
• [Pw_forum] Image charge interaction   Ilya Ryabinkin
• [Pw_forum] can not install parallel run of QE   Rolly Ng
• [Pw_forum] can not install parallel run of QE   Paolo Giannozzi
• [Pw_forum] 2013 intel mkl library seems not to work with the 5.4 version of QE   Uri Argaman
• [Pw_forum] 2013 intel mkl library seems not to work with the 5.4 version of QE   Paolo Giannozzi
• [Pw_forum] Total energy of solvated molecules   Oliviero Andreussi
• [Pw_forum] Image charge interaction   Nicola Marzari
• [Pw_forum] atomic position problem with ibrav=1   Elad Segev
• [Pw_forum] Image charge interaction   Lorenzo Paulatto
• [Pw_forum] atomic position problem with ibrav=1   Lorenzo Paulatto
• [Pw_forum] error while executing quantum expresso program   Roshan Jose
• [Pw_forum] error while executing quantum expresso program   nazari at iasbs.ac.ir
• [Pw_forum] Image charge interaction   Ilya Ryabinkin
• [Pw_forum] Image charge interaction   Thomas Brumme
• [Pw_forum] Image charge interaction   Ilya Ryabinkin
• [Pw_forum] Image charge interaction   Giuseppe Mattioli
• [Pw_forum] Image charge interaction   Giuseppe Mattioli
• [Pw_forum] Image charge interaction   Thomas Brumme
• [Pw_forum] Image charge interaction   Ilya Ryabinkin
• [Pw_forum] Fwd: Error in Hybrid Exc calculations   Debnath Talukdar
• [Pw_forum] Image charge interaction   Giuseppe Mattioli
• [Pw_forum] Fwd: Error in Hybrid Exc calculations   Giuseppe Mattioli
• [Pw_forum] Image charge interaction   Thomas Brumme
• [Pw_forum] Image charge interaction   Ilya Ryabinkin
• [Pw_forum] Image charge interaction   Oliviero Andreussi
• [Pw_forum] Assistance with the Work Function of Mo(100) covered with ZrO2   Omamuyovwi Akemu
• [Pw_forum] Running Environ with pw.x   Rolly Ng
• [Pw_forum] espresso-6.0-beta hybrid ACE   Biswajit Santra
• [Pw_forum] segmentation fault XSpectra and GIPAW   V.Sokolov
• [Pw_forum] Running Environ with pw.x   Oliviero Andreussi
• [Pw_forum] Running Environ with pw.x   Rolly Ng
• [Pw_forum] Running Environ with pw.x   Oliviero Andreussi
• [Pw_forum] MPIR_Get_contextid_sparse_group(1318): Too many communicators   Ilya Ryabinkin
• [Pw_forum] MPIR_Get_contextid_sparse_group(1318): Too many communicators   Ilya Ryabinkin
• [Pw_forum] MPIR_Get_contextid_sparse_group(1318): Too many communicators   Ilya Ryabinkin
• [Pw_forum] espresso-6.0-beta hybrid ACE   Paolo Giannozzi
• [Pw_forum] segmentation fault XSpectra and GIPAW   Paolo Giannozzi
• [Pw_forum] Generating full BZ electronic velocities from the irreducible wedge velocities   Vahid Askarpour
• [Pw_forum] wannier90.x executable   Kapildeb Dolui
• [Pw_forum] wannier90.x executable   stefano de gironcoli
• [Pw_forum] "restart" mode does not work in QE.5.4.0   Faride Hajiheidari
• [Pw_forum] "restart" mode does not work in QE.5.4.0   Paolo Giannozzi
• [Pw_forum] "restart" mode does not work in QE.5.4.0   Faride Hajiheidari
• [Pw_forum] plotting imaginary dielectric function   Muhammad Adnan Saqlain
• [Pw_forum] absorption spectrum   Muhammad Adnan Saqlain
• [Pw_forum] plotting imaginary dielectric function   Andrea Ferretti
• [Pw_forum] plotting imaginary dielectric function   Muhammad Adnan Saqlain
• [Pw_forum] plotting imaginary dielectric function   Andrea Ferretti
• [Pw_forum] espresso-6.0-beta hybrid ACE   Biswajit Santra
• [Pw_forum] ESM error in espresso 5.4.0   Nkosinathi Malaza
• [Pw_forum] FRET Energy Transfer Calculation   Kanak Datta
• [Pw_forum] espresso-6.0-beta hybrid ACE   Paolo Giannozzi
• [Pw_forum] espresso-6.0-beta hybrid ACE   Biswajit Santra
• [Pw_forum] espresso-6.0-beta hybrid ACE   Biswajit Santra
• [Pw_forum] ESM error in espresso 5.4.0   Paolo Giannozzi
• [Pw_forum] espresso-6.0-beta hybrid ACE   Paolo Giannozzi
• [Pw_forum] 2D E(Kx,ky) data and contour plots using plot_2d   Tapas Dutta
• [Pw_forum] calculation of absorption spectrum   Muhammad Adnan Saqlain
• [Pw_forum] calculation of absorption spectrum   Federico Iori
• [Pw_forum] wannier90.x executable   Nicola Marzari
• [Pw_forum] 18th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods - ICTP, Trieste, Italy (12-14 January 2017)   peressi at ts.infn.it
• [Pw_forum] calculation of absorption spectrum   Muhammad Adnan Saqlain
• [Pw_forum] Mismatch in symmetry operations for diamond   Vahid Askarpour
• [Pw_forum] Mismatch in symmetry operations for diamond   Paolo Giannozzi
• [Pw_forum] [Pw_Forum] Parallel execution and configuration issues   Konrad Gruszka
• [Pw_forum] Advanced Workshop on High-Performance & High-Throughput Materials Simulations using Quantum ESPRESSO   Ivan Girotto
• [Pw_forum] Mismatch in symmetry operations for diamond   Vahid Askarpour
• [Pw_forum] segmentation fault XSpectra and GIPAW   Lorenzo Paulatto
• [Pw_forum] Mismatch in symmetry operations for diamond   Vahid Askarpour
• [Pw_forum] segmentation fault XSpectra and GIPAW   Lori 91
• [Pw_forum] Running Environ with pw.x   Rolly Ng
• [Pw_forum] [Pw_Forum] Parallel execution and configuration issues   stefano de gironcoli
• [Pw_forum] Mismatch in symmetry operations for diamond   Paolo Giannozzi
• [Pw_forum] [Pw_Forum] Parallel execution and configuration issues   Axel Kohlmeyer
• [Pw_forum] Mismatch in symmetry operations for diamond   Vahid Askarpour
• [Pw_forum] External E-field Calculation for Bulk   Mohammad Abu Raihan Miah
• [Pw_forum] segmentation fault XSpectra and GIPAW   Lori 91
• [Pw_forum] [Pw_Forum] Parallel execution and configuration issues   Konrad Gruszka
• [Pw_forum] [Pw_Forum] Parallel execution and configuration issues   nicola varini
• [Pw_forum] segmentation fault XSpectra and GIPAW   Lorenzo Paulatto
• [Pw_forum] segmentation fault XSpectra and GIPAW   Lori 91
• [Pw_forum] segmentation fault XSpectra and GIPAW   Lorenzo Paulatto
• [Pw_forum] segmentation fault XSpectra and GIPAW   Lori 91
• [Pw_forum] [Pw_Forum] Parallel execution and configuration issues   Kirk
• [Pw_forum] Parallel Processing Problem   Kanak Datta
• [Pw_forum] errors testing espresso 5.4.0   Fabricio Cannini
• [Pw_forum] errors testing espresso 5.4.0   Fabricio Cannini
• [Pw_forum] errors testing espresso 5.4.0   Paolo Giannozzi
• [Pw_forum] errors testing espresso 5.4.0   Fabricio Cannini
• [Pw_forum] compilation error   Uttam Paliwal
• [Pw_forum] compilation error   Paolo Giannozzi
• [Pw_forum] Parallel Processing Problem   Paolo Giannozzi
• [Pw_forum] segmentation fault XSpectra and GIPAW   Davide Ceresoli
• [Pw_forum] mixed supercells   Lorenzo Pedrazzetti
• [Pw_forum] mixed supercells   Lorenzo Paulatto
• [Pw_forum] mixed supercells   Jess Wellendorff
• [Pw_forum] mixed supercells   Giuseppe Mattioli
• [Pw_forum] mixed supercells   Lorenzo Pedrazzetti
• [Pw_forum] segmentation fault XSpectra and GIPAW   Lori 91
• [Pw_forum] problem with bands.x   Abdullah N. Albarakati
• [Pw_forum] problem with bands.x   Paolo Giannozzi
• [Pw_forum] problem with bands.x   Abdullah N. Albarakati
• [Pw_forum] Running Environ with pw.x   Oliviero Andreussi
• [Pw_forum] compilation error   Uttam Paliwal
• [Pw_forum] mixed supercells   Giovanni Cantele
• [Pw_forum] compilation error   Paolo Giannozzi
• [Pw_forum] compilation error   Uttam Paliwal
• [Pw_forum] Error in routine bfgs (1): dE0s is positive which should never happen   Alaska Subedi
• [Pw_forum] Error in routine bfgs (1): dE0s is positive which should never happen   Paolo Giannozzi
• [Pw_forum] Atomic position   Taiwo Oginni
• [Pw_forum] Atomic position   Manu Hegde
• [Pw_forum] orbital dependent dos   sudipta
• [Pw_forum] orbital dependent dos   Manu Hegde
• [Pw_forum] Atomic position   Máximo Ramírez
• [Pw_forum] Atomic position   Taiwo Oginni
• [Pw_forum] Error in routine bfgs (1): dE0s is positive which should never happen   Alaska Subedi
• [Pw_forum] orbital dependent dos   sudipta
• [Pw_forum] Error in routine bfgs (1): dE0s is positive which should never happen   Paolo Giannozzi
• [Pw_forum] premature termination of neb.x   Francesco Pelizza
• [Pw_forum] Error in routine bfgs (1): dE0s is positive which should never happen   Alaska Subedi
• [Pw_forum] premature termination of neb.x   Paolo Giannozzi
• [Pw_forum] premature termination of neb.x   Francesco Pelizza
• [Pw_forum] Fwd: Skutterudite   Taiwo Oginni
• [Pw_forum] Lower limit of target pressure   Subhodip Chatterjee
• [Pw_forum] Skutterudite   Pascal Boulet
• [Pw_forum] Lower limit of target pressure   Paolo Giannozzi
• [Pw_forum] Skutterudite   Paolo Giannozzi
• [Pw_forum] premature termination of neb.x   Paolo Giannozzi
• [Pw_forum] Environ failed with graphene   Rolly Ng
• [Pw_forum] Conversion of total energy to stress tensor   Afshin Arjangmehr
• [Pw_forum] Unknown Symmetry Error in ph.x.   Mohammed Ghadiyali
• [Pw_forum] Unknown Symmetry Error in ph.x.   Andrea Dal Corso
• [Pw_forum] Conversion of total energy to stress tensor   Afshin Arjangmehr
• [Pw_forum] problem with ph.x in calculating x-point phonon   Abdullah N. Albarakati
• [Pw_forum] Unknown Symmetry Error in ph.x.   Mohammed Ghadiyali
• [Pw_forum] Lower limit of target pressure   Subhodip Chatterjee
• [Pw_forum] Conversion of total energy to stress tensor   Lorenzo Paulatto
• [Pw_forum] Conversion of total energy to stress tensor   Afshin Arjangmehr
• [Pw_forum] error during vc-relaxation   Himani Mishra
• [Pw_forum] error during vc-relaxation   Paolo Giannozzi
• [Pw_forum] error during vc-relaxation   Himani Mishra
• [Pw_forum] supercell and vacuum   Lorenzo Pedrazzetti
• [Pw_forum] how to consider disordered crystal structure   Neha Bothra
• [Pw_forum] supercell and vacuum   Stefano de Gironcoli
• [Pw_forum] supercell and vacuum   Stefano de Gironcoli
• [Pw_forum] supercell and vacuum   Dae Kwang Jun
• [Pw_forum] supercell and vacuum   Jess Wellendorff
• [Pw_forum] Lower limit of target pressure   Subhodip Chatterjee
• [Pw_forum] Lower limit of target pressure   Paolo Giannozzi
• [Pw_forum] how to consider disordered crystal structure   mimam at ictp.it
• [Pw_forum] Lower limit of target pressure   Subhodip Chatterjee
• [Pw_forum] Lower limit of target pressure   Paolo Giannozzi
• [Pw_forum] Lower limit of target pressure   Subhodip Chatterjee
• [Pw_forum] supercell and vacuum   Daniele Stradi
• [Pw_forum] supercell and vacuum   Daniele Stradi
• [Pw_forum] Lower limit of target pressure   Paolo Giannozzi
• [Pw_forum] error during vc-relaxation   Paolo Giannozzi
• [Pw_forum] pw2casino utility with IBM compilers   Kayahan Saritas
• [Pw_forum] pw2casino utility with IBM compilers   Paolo Giannozzi
• [Pw_forum] Pw_forum Digest, Vol 110, Issue 28   Neha Bothra
• [Pw_forum] pw2casino utility with IBM compilers   Paolo Giannozzi
• [Pw_forum] HSE+MD in QE   jiayu dai
• [Pw_forum] Increasing the FFT grid spacing/ using wavefunction to provide initial charge density   Muhich Christopher
• [Pw_forum] Relativistic PAW potential   Ryky Nelson
• [Pw_forum] coordinate system for forces when positions are in "crystal" coordinates   Murray Daw
• [Pw_forum] coordinate system for forces when positions are in "crystal" coordinates   Giovanni Cantele
• [Pw_forum] coordinate system for forces when positions are in "crystal" coordinates   Paolo Giannozzi
• [Pw_forum] Increasing the FFT grid spacing/ using wavefunction to provide initial charge density   Lorenzo Paulatto
• [Pw_forum] second call: A problem in calculating x phonons   Abdullah N. Albarakati
• [Pw_forum] second call: A problem in calculating x phonons   Mamindla Ramesh
• [Pw_forum] HSE+MD in QE   Giuseppe Mattioli
• [Pw_forum] second call: A problem in calculating x phonons   Abdullah N. Albarakati

Last message date: Fri Sep 30 19:51:30 CEST 2016
Archived on: Wed Feb 28 11:16:20 CET 2018

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