August 2017 Archives by date

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Starting: Tue Aug 1 07:20:55 CEST 2017
Ending: Thu Aug 31 23:54:09 CEST 2017
Messages: 215

• [Pw_forum] Error in routine   Ubaid Mohd
• [Pw_forum] 答复: How to get absorption coefficient   LEUNG Clarence
• [Pw_forum] B3LYP - (k+q) points   Alexandra Davila
• [Pw_forum] How to get absorption coefficient   Timrov Iurii
• [Pw_forum] 答复: How to get absorption coefficient   LEUNG Clarence
• [Pw_forum] Pw_forum Digest, Vol 120, Issue 27   surender at iitk.ac.in
• [Pw_forum] B3LYP - (k+q) points   Lorenzo Paulatto
• [Pw_forum] XDM stress dependent on k-point parallelization?   Malte Sachs
• [Pw_forum] XDM stress dependent on k-point parallelization?   Alberto Otero de la Roza
• [Pw_forum] phonon accuracy and ecutrho for ultrasoft pseudopotential   balabi
• [Pw_forum] symmetry notation in phonon calculations   Uri Argaman
• [Pw_forum] phonon accuracy and ecutrho for ultrasoft pseudopotential   Nicola Marzari
• [Pw_forum] computing different energies (dispersion/electron attraction/repulsion/polarization) from total QE energy   gangotri dey
• [Pw_forum] WSe2 monolayer related problems   Anindya Bose
• [Pw_forum] valence configuration of Co psp   Marton
• [Pw_forum] Re%3A Relax keeping orthogonality&In-Reply-To=<CAG%2BGtJdcGvTsy3XytO1Oq2Gnrj6OWi0nWZVqh%2B6z%3DToB%2Bmxxvg%40mail.gmail.com>   elchatz at auth.gr
• [Pw_forum] computing different energies (dispersion/electron attraction/repulsion/polarization) from total QE energy   Evren Ataman
• [Pw_forum] valence configuration of Co psp   毛飞
• [Pw_forum] Re%3A Relax keeping orthogonality&In-Reply-To=<CAG%2BGtJdcGvTsy3XytO1Oq2Gnrj6OWi0nWZVqh%2B6z%3DToB%2Bmxxvg%40mail.gmail.com>   Lorenzo Paulatto
• [Pw_forum] Compiling QE-6.0 on IOLENGTH=4 machine   Vahid Askarpour
• [Pw_forum] How to get absorption coefficient   Timrov Iurii
• [Pw_forum] Format problem in projwfc.x?   Reinaldo Pis Diez
• [Pw_forum] Format problem in projwfc.x?   Paolo Giannozzi
• [Pw_forum] How to ascertain simulation completion   Rajesh
• [Pw_forum] Error in routine lambda (6): inconsistent DOS(Ef) read   Isaiah Moses
• [Pw_forum] Format problem in projwfc.x?   Reinaldo Pis Diez
• [Pw_forum] GPU Version   Kopinjol Baishya
• [Pw_forum] GPU Version   stefano de gironcoli
• [Pw_forum] Total & absolute magnetization in 2-atom unit cell and corresponding supercell   Raji Abdulrafiu
• [Pw_forum] Operating system error: Cannot allocate memory   Uttam Paliwal
• [Pw_forum] different energy with two different processor   VineetKumar Pandey
• [Pw_forum] phonon accuracy and ecutrho for ultrasoft pseudopotential   balabi
• [Pw_forum] Operating system error: Cannot allocate memory   Lorenzo Paulatto
• [Pw_forum] (no subject)   naseem
• [Pw_forum] Cholesky failed in aceupdate.   Riemann Derakhshan
• [Pw_forum] vc-relax convergence   Manu Hegde
• [Pw_forum] vc-relax convergence   stefano de gironcoli
• [Pw_forum] vc-relax convergence   Manu Hegde
• [Pw_forum] vc-relax convergence   stefano de gironcoli
• [Pw_forum] vc-relax convergence   Giuseppe Mattioli
• [Pw_forum] electron-phonon   Nadeem Natt
• [Pw_forum] vc-relax convergence   Manu Hegde
• [Pw_forum] vc-relax convergence   Giuseppe Mattioli
• [Pw_forum] S matrix not positive definite   2lgy
• [Pw_forum] vc-relax convergence   Manu Hegde
• [Pw_forum] Magnetization in 2-atom unit cell/corresponding supercell*   Raji Abdulrafiu
• [Pw_forum] Total & absolute magnetization in 2-atom unit cell and corresponding supercell   Mostafa Youssef
• [Pw_forum] Magnetization in 2-atom unit cell/corresponding supercell*   Ricardo Afonso
• [Pw_forum] SCF calculations for molecules in electric fields are not converged   Jibiao Li
• [Pw_forum] cp.x and the autocorrelation function of dipoles   Christoph Wolf(신소재공학과)
• [Pw_forum] electron_phonon   Nadeem Natt
• [Pw_forum] How to get the usual ~2.4 eV band gap of ZnO with HSE06?   Tan Hengxin
• [Pw_forum] Magnetization in 2-atom unit cell/corresponding supercell   Raji Abdulrafiu
• [Pw_forum] Conversion of del(E)/V to P(stress)   Afshin Arjangmehr
• [Pw_forum] Conversion of del(E)/V to P(stress)   Nicola Marzari
• [Pw_forum] SCF calculations for molecules in electric fields are not converged   Mostafa Youssef
• [Pw_forum] Magnetization in 2-atom unit cell/corresponding supercell   Ricardo Afonso
• [Pw_forum] Conversion of del(E)/V to P(stress)   Afshin Arjangmehr
• [Pw_forum] SCF calculations for molecules in electric fieldsare not converged   Jibiao Li
• [Pw_forum] SCF calculations for molecules in electric fieldsare not converged   Mostafa Youssef
• [Pw_forum] Raman Intensity Comparing monolayer MoS2 and monolayer MoTe2   James Johns
• [Pw_forum] about q-path for matdyn calculation   surender at iitk.ac.in
• [Pw_forum] Open shell system calculations   Iryna Zaporozhets
• [Pw_forum] Open shell system calculations   stefano de gironcoli
• [Pw_forum] Open shell system calculations   Iryna Zaporozhets
• [Pw_forum] Open shell system calculations   stefano de gironcoli
• [Pw_forum] Open shell system calculations   stefano de gironcoli
• [Pw_forum] Open shell system calculations   Nicola Marzari
• [Pw_forum] Boltztrap   Taiwo Oginni
• [Pw_forum] Boltztrap   Taiwo Oginni
• [Pw_forum] (no subject)   Taiwo Oginni
• [Pw_forum] (no subject)   Taiwo Oginni
• [Pw_forum] PW86PBE   Adriana Cabrera R
• [Pw_forum] PW86PBE   Arles V. Gil Rebaza
• [Pw_forum] PW86PBE   Thomas Brumme
• [Pw_forum] How to get the usual ~2.4 eV band gap of ZnO with HSE06?   Prasenjit Ghosh
• [Pw_forum] How to get the usual ~2.4 eV band gap of ZnO with HSE06?   Tan Hengxin
• [Pw_forum] How to get the usual ~2.4 eV band gap of ZnO with HSE06?   Nicola Marzari
• [Pw_forum] How to get the usual ~2.4 eV band gap of ZnO with HSE06?   Tan Hengxin
• [Pw_forum] Compiling qe-6.0 with -D__WANLIB   Vahid Askarpour
• [Pw_forum] Applying temperature in simulations   Afshin Arjangmehr
• [Pw_forum] Help me to solve a problem in Charge Density Difference calculation using Quantum Espresso   Bibhas Manna
• [Pw_forum] cp.x and the autocorrelation function of dipoles   Giuseppe Mattioli
• [Pw_forum] Help me to solve a problem in Charge Density Difference calculation using Quantum Espresso   stefano de gironcoli
• [Pw_forum] Help me to solve a problem in Charge Density Difference calculation using Quantum Espresso   Bibhas Manna
• [Pw_forum] Help me to solve a problem in Charge Density Difference calculation using Quantum Espresso   Matthieu Fortin-Deschênes
• [Pw_forum] Help me to solve a problem in Charge Density Difference calculation using Quantum Espresso   stefano de gironcoli
• [Pw_forum] Help me to solve a problem in Charge Density Difference calculation using Quantum Espresso   Bibhas Manna
• [Pw_forum] Help me to solve a problem in Charge Density Difference calculation using Quantum Espresso   stefano de gironcoli
• [Pw_forum] Help me to solve a problem in Charge Density Difference calculation using Quantum Espresso   Bibhas Manna
• [Pw_forum] Namelist Error   Robert Molt
• [Pw_forum] Namelist Error   Isaiah Moses
• [Pw_forum] Namelist Error   Paolo Giannozzi
• [Pw_forum] Namelist Error   Robert Molt
• [Pw_forum] Namelist Error   Lorenzo Paulatto
• [Pw_forum] Namelist Error   Paolo Giannozzi
• [Pw_forum] Phonon parallel processing   Rajdeep Banerjee
• [Pw_forum] dexx negative with gaupbe   Aswathi Mohan
• [Pw_forum] Error in routine readpp   ahmed amine
• [Pw_forum] Error in routine readpp   Thomas Brumme
• [Pw_forum] Require help in calculating Mixing energy   sayan chaudhuri
• [Pw_forum] WORK FUNCTION FOR TRICLINIC PEROVSKITE STRUCTURE   praise olutuase
• [Pw_forum] Error in routine readpp   Tiana, Davide
• [Pw_forum] Require help in vc-relaxing of pure antimony   sayan chaudhuri
• [Pw_forum] Problem in turbo code   LEUNG Clarence
• [Pw_forum] equation of state fitting   Sunetra Das
• [Pw_forum] equation of state fitting   Stefano de Gironcoli
• [Pw_forum] equation of state fitting   Michael Mehl
• [Pw_forum] equation of state fitting   Alberto Otero de la Roza
• [Pw_forum] equation of state fitting   Lorenzo Paulatto
• [Pw_forum] equation of state fitting   Sunetra Das
• [Pw_forum] equation of state fitting   Michael Mehl
• [Pw_forum] Require help in vc-relaxing of pure antimony   Phanikumar Pentyala
• [Pw_forum] Require help in vc-relaxing of pure antimony   stefano de gironcoli
• [Pw_forum] Problem in turbo code   Timrov Iurii
• [Pw_forum] 答复: Problem in turbo code   LEUNG Clarence
• [Pw_forum] Problem in turbo code   Timrov Iurii
• [Pw_forum] 答复: Problem in turbo code   LEUNG Clarence
• [Pw_forum] Problem in turbo code   Timrov Iurii
• [Pw_forum] Require help in vc-relaxing of pure antimony   Matthieu Fortin-Deschênes
• [Pw_forum] "Input ibrav not compatible with space group number"   Yogesh Kumar
• [Pw_forum] Require help in vc-relaxing of pure antimony   sayan chaudhuri
• [Pw_forum] "Input ibrav not compatible with space group number"   Paolo Giannozzi
• [Pw_forum] SOC+Magnetization in bilayer heterostructures: Impossible to converge   David Soriano
• [Pw_forum] SrRuO3 magnetization goes to zero!   Jaret Qi
• [Pw_forum] Help me to set e1 and e2 value in pp.x   Bibhas Manna
• [Pw_forum] Help me to set e1 and e2 value in pp.x   Paolo Giannozzi
• [Pw_forum] Problem with Hubbard U correction on Zn   Tan Hengxin
• [Pw_forum] Help me to set e1 and e2 value in pp.x   Bibhas Manna
• [Pw_forum] Error during bandstructure calculatiob   Ubaid Mohd
• [Pw_forum] Problem with Hubbard U correction on Zn   Lorenzo Paulatto
• [Pw_forum] Problem with Hubbard U correction on Zn   Tan Hengxin
• [Pw_forum] Problem with Hubbard U correction on Zn   Lorenzo Paulatto
• [Pw_forum] Problem with Hubbard U correction on Zn   Tan Hengxin
• [Pw_forum] sc effective pot in atomic code   Mahmoud Payami Shabestari
• [Pw_forum] sc effective pot in atomic code   Nicola Marzari
• [Pw_forum] sc effective pot in atomic code   Mahmoud Payami Shabestari
• [Pw_forum] sc effective pot in atomic code   Lorenzo Paulatto
• [Pw_forum] "Input ibrav not compatible with space group number"   Yogesh Kumar
• [Pw_forum] Error in routine cdiaghg (337): S matrix not positive definite in position optimization of BaMgF4   Yogesh Kumar
• [Pw_forum] How to prepare the input of plotproj.x   oyxf328
• [Pw_forum] Error in routine cdiaghg (337): S matrix not positive definite in position optimization of BaMgF4   Lorenzo Paulatto
• [Pw_forum] weights of tetrahedrons   Ryky Nelson
• [Pw_forum] How to find pbe-van_ak pseudopotentials?   Huu Chuong Nguyën
• [Pw_forum] weights of tetrahedrons   Mitsuaki Kawamura
• [Pw_forum] weights of tetrahedrons   Ryky Nelson
• [Pw_forum] How to find pbe-van_ak pseudopotentials?   Lorenzo Paulatto
• [Pw_forum] (no subject)   baizid kabir
• [Pw_forum] Errors in PS-PK equation   黄志硕
• [Pw_forum] (no subject)   baizid kabir
• [Pw_forum] Errors in PS-PK equation   Lorenzo Paulatto
• [Pw_forum] Unreasonable results of Projected PDOS onto molecular orbitals   Jibiao Li
• [Pw_forum] Errors in PS-PK equation   黄志硕
• [Pw_forum] error in total energy calculation   Dhaval Satikunvar
• [Pw_forum] error in total energy calculation   Jibiao Li
• [Pw_forum] Phonon freqencies   Uttam Paliwal
• [Pw_forum] Errors in PS-PK equation   Lorenzo Paulatto
• [Pw_forum] wave function cutoff range for pseudopotentials   B S Bhushan
• [Pw_forum] wave function cutoff range for pseudopotentials   Tan Hengxin
• [Pw_forum] Errors in PS-PK equation   黄志硕
• [Pw_forum] wave function cutoff range for pseudopotentials   B S Bhushan
• [Pw_forum] Total Energy   Finite
• [Pw_forum] Total Energy   Максим Арсентьев
• [Pw_forum] Phonon freqencies   Sonu Kumar
• [Pw_forum] qsub vs. sbash for QE   Mohsen Modaresi
• [Pw_forum] How to calculate potential between two separated atoms?   Jianhui Zhai
• [Pw_forum] (no subject)   baizid kabir
• [Pw_forum] Problem in bader charge analyses   Bibhas Manna
• [Pw_forum] (no subject)   Lorenzo Paulatto
• [Pw_forum] No symmetry found in "nscf" calculation   Paolo Giannozzi
• [Pw_forum] convergence issue   Ranasinghe, Jayangani
• [Pw_forum] convergence issue   Ranasinghe, Jayangani
• [Pw_forum] convergence issue   Paolo Giannozzi
• [Pw_forum] Off diagonal elements of the dielectric function using turboEELS   Gunnar Karl Pálsson
• [Pw_forum] Error in compilation of espresso-5.4.0: ifort: error #10236: File not found: '../ELPA/src'   Vo, Trinh (398K)
• [Pw_forum] Error in Epsilon.x   Manu Hegde
• [Pw_forum] problem in vc-relax convergence   l.eslami at srbiau.ac.ir
• [Pw_forum] Difference in total energies (serial vs parallel) for calculations with hybrid functional using norm conserving pseudopotential: Possible bug   Prasenjit Ghosh
• [Pw_forum] problem in vc-relax convergence   Lorenzo Paulatto
• [Pw_forum] Off diagonal elements of the dielectric function using turboEELS   Timrov Iurii
• [Pw_forum] Difference in total energies (serial vs parallel) for calculations with hybrid functional using norm conserving pseudopotential: Possible bug   Paolo Giannozzi
• [Pw_forum] Plotting PDOS   Ubaid Mohd
• [Pw_forum] Plotting PDOS   Manu Hegde
• [Pw_forum] problem in vc-relax convergence   l.eslami at srbiau.ac.ir
• [Pw_forum] Difference in total energies (serial vs parallel) for calculations with hybrid functional using norm conserving pseudopotential: Possible bug   Prasenjit Ghosh
• [Pw_forum] problem in vc-relax convergence   Prasenjit Ghosh
• [Pw_forum] How can I get the vacuum level with HSE functional   LEUNG Clarence
• [Pw_forum] v.6.1 and v.5.40 results differ   Bogdan Yavorskyy
• [Pw_forum] v.6.1 and v.5.40 results differ   Paolo Giannozzi
• [Pw_forum] DFT   Ricardo Afonso
• [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files   Jia Chen
• [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files   Paolo Giannozzi
• [Pw_forum] error in scf total energy calculation   Dhaval Satikunvar
• [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files   Jia Chen
• [Pw_forum] Problem in ph.x (Wrong classes for C_3v)   LEUNG Clarence
• [Pw_forum] Pseudopotentials OF silicene   NEELESH GUPTA
• [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files   Paolo Giannozzi
• [Pw_forum] Band structure does not complement DOS   Omamuyovwi Akemu
• [Pw_forum] Problem in ph.x (Wrong classes for C_3v)   Pietro Delugas
• [Pw_forum] 答复: Problem in ph.x (Wrong classes for C_3v)   LEUNG Clarence
• [Pw_forum] 答复: Problem in ph.x (Wrong classes for C_3v)   Andrea Dal Corso
• [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files   Jia Chen
• [Pw_forum] error in scf total energy calculation   Yasser Fowad AlWahedi
• [Pw_forum] vc-relax analysis doubt   Ricardo Afonso
• [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files   Paolo Giannozzi
• [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files   Jia Chen
• [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files   Paolo Giannozzi
• [Pw_forum] vc-relax analysis doubt   Lorenzo Paulatto
• [Pw_forum] vc-relax analysis doubt   Ricardo Afonso
• [Pw_forum] vc-relax analysis doubt   Prasenjit Ghosh
• [Pw_forum] vc-relax analysis doubt   Lorenzo Paulatto
• [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files   Davide Ceresoli
• [Pw_forum] gipaw calculation with DFT+U missing prefix.hub files   Jia Chen
• [Pw_forum] vc-relax analysis doubt   Kevin May
• [Pw_forum] vc-relax analysis doubt   Ricardo Afonso

Last message date: Thu Aug 31 23:54:09 CEST 2017
Archived on: Wed Feb 28 11:16:24 CET 2018

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