June 2014 Archives by thread
Starting: Sun Jun 1 05:33:02 CEST 2014
Ending: Mon Jun 30 20:21:20 CEST 2014
Messages: 281
- [Pw_forum] Reg: To calculate EOS using Quantum espresso.
Peram sreenivasa reddy
- [Pw_forum] Reg: q is not a vector in the dense grid.
Peram sreenivasa reddy
- [Pw_forum] Questions about the relax/vc-relax calculation
Shuai
- [Pw_forum] how to judge movement of HOMO and LUMO
Rajdeep Banerjee
- [Pw_forum] Regarding the Error of Namelists.....
siddheshwar chopra
- [Pw_forum] Xcrysden display incorrect structure (when using angstrom units)
Surender
- [Pw_forum] projwfc / ZHEEV parameter
Osmair Vital Osmair
- [Pw_forum] H2 can NOT be absopted on FeO(111) surface
Jian XU
- [Pw_forum] Two questions on a La2O3 slab: (1) inconsistent energy results; (2) "maximum number of steps has been reached"
noon at seas.ucla.edu
- [Pw_forum] Help in making my first input file..
siddheshwar chopra
- [Pw_forum] Postdoc position immediately available
Melissa Pasquinelli
- [Pw_forum] Fwd: Re: Re: GIPAW memory problem?
Aleksander Jaworski
- [Pw_forum] Raman activity of two dimensional semiconductors.
ruixiang fei
- [Pw_forum] pwscf restart problem
manchugh at iitk.ac.in
- [Pw_forum] exited signal p (killed)
toufik esssakhri
- [Pw_forum] Fwd: Full LDA+U calculation on orbitals with different orbital angular momentum l
simone marocchi
- [Pw_forum] electron-phonon recovering modus
nicvok
- [Pw_forum] Compiling error in ubuntu
zafar rasheed
- [Pw_forum] Using Intel Fortran, C++ complier- parallel, serial versions - reg.,
Muthu V
- [Pw_forum] help
Anik Shrivastava
- [Pw_forum] QE capabilities Inquiry
chad mckee
- [Pw_forum] Problem in VC-relaxation with fixed atomic positions
Marcos Veríssimo Alves
- [Pw_forum] QE v5.1 problem with projwfc.x when using rVV10 functional
Jin Chang
- [Pw_forum] R: Fermi energy
DELLACA' Valentina (CRF)
- [Pw_forum] xcrysden
Tommaso Francese
- [Pw_forum] regarding iotk error
kulwinder kaur
- [Pw_forum] Mos2 spin orbital coupling
pourya
- [Pw_forum] GaAs: band gap with HSE is too large
Jerónimo Peralta
- [Pw_forum] DFT+U: different oxidation states on the same element (charge ordering)
Mauro Sgroi
- [Pw_forum] Finite Difference in PHonon
weeliat
- [Pw_forum] Questions about qe-gpu
Lijuan He
- [Pw_forum] ARPES study of topological insulators using XSpectra
koushik pal
- [Pw_forum] projwfc.x error with noncollinear+spin orbit+U
S Bhattacharjee
- [Pw_forum] Help in understanding recursive running of i/p file..
siddheshwar chopra
- [Pw_forum] Density of States
Uri Argaman
- [Pw_forum] scf convergence is hard to reach with DFT+U+SOC using QE5.0
Fpzheng
- [Pw_forum] Anatase ibrav regarding
Suresh A
- [Pw_forum] Parameters for Dispersion Correction
Valentina Cantatore
- [Pw_forum] Quantum Espresso Installation Problem
manchugh at iitk.ac.in
- [Pw_forum] Problem with Installing Quantum Espresso 5.1.
Goytia, Michael
- [Pw_forum] How to fixed the valence of atom
奥野幸洋
- [Pw_forum] Installing QE-5.0.3 with ifort- iotk error- reg.,
Muthu V
- [Pw_forum] Problem in running and saving programmes in pwgui
priya kaushik
- [Pw_forum] What is the differences in the three magnetic moments?
Pang Rui
- [Pw_forum] Transmission from PWCOND
Vladislav Borisov
- [Pw_forum] smearing contrib. (-TS)
Uri Argaman
- [Pw_forum] problem with ph.x
Yoel Friedman
- [Pw_forum] Pw_forum Digest, Vol 83, Issue 12
Anik Shrivastava
- [Pw_forum] process killed
toufik esssakhri
- [Pw_forum] Quantum ESPRESSO in the cloud on Exabyte.io.
Timur Bazhirov
- [Pw_forum] unable to download qe 5.1 source tar balls
Wesley Emeneker
- [Pw_forum] A "relax" input runs on CPU (pw.x) but not on CPU-GPU (pw-gpu.x)
Reza Behjatmanesh-Ardakani
- [Pw_forum] Composition can be replaced by a background charge?
shuai
- [Pw_forum] Nd2Fe14B Magnetization
Kurth, Michael R.
- [Pw_forum] problem in installation of quantum espresso version 5.1
Arun hcu
- [Pw_forum] the Quantum ESPRESSO prize for quantum mechanical materials modeling
Stefano Baroni
- [Pw_forum] calculation of lifetime due to anharmonic phonon–phonon interaction with QE software
JAONA RANDRIANALISOA
- [Pw_forum] virtual crystal approximation
vasudevan m.v
- [Pw_forum] problem with q2r.x
Halima Zaari
- [Pw_forum] hi
Rohollah Zare
- [Pw_forum] QE PSU tutorial: Problem with running band.in file
Goytia, Michael
- [Pw_forum] calculation of lifetime due to anharmonic phonon-phonon interaction with QE software
JAONA RANDRIANALISOA
- [Pw_forum] calculation of lifetime due to anharmonic 3rd order IFC
Prasad Matukumilli
- [Pw_forum] QE-GIPAW capabilities
Kris Harris
- [Pw_forum] Total magnetization and projwfc.x in non-collinear calculations
simone marocchi
- [Pw_forum] NSCF stops calculating
Karim Elgammal
- [Pw_forum] Error Message: Insufficient Virtual Memory
Ankita Indra
- [Pw_forum] Question on the
Pang Rui
- [Pw_forum] Magnetic moment
Manoj Narayanan
- [Pw_forum] Cena
nicola varini
- [Pw_forum] CP.x "Mean Square Displacement" units
S. Sanchez
- [Pw_forum] (no subject)
tomy tunde
- [Pw_forum] Problem in obtaining DOS
Mitul Mundra
- [Pw_forum] gamma_only and noncolin not allowed
Valentina Cantatore
- [Pw_forum] Restarting of phonon calculations
Elio Physics
- [Pw_forum] Regarding Band Structure in primitive and conventional cell
David Foster
- [Pw_forum] resolution to 1024 x 768
Abolore Musari
- [Pw_forum] error when executing q2r.x
Elio Physics
- [Pw_forum] phonon calculation with spin-orbit
Mohamad Moadeli
- [Pw_forum] problem with vc-relax
Khalid Ibne Masood Khalid
- [Pw_forum] Problem about occupation number in elph calculation
flying_lw at yeah.net
- [Pw_forum] resolution 1024 x 768
Abolore Musari
- [Pw_forum] Fermi Energy and DOS
Mitul Mundra
- [Pw_forum] different results for electron-phonon calculation for the same q-point
Florian Rittweger
- [Pw_forum] etot_conv_thr and forc_conv_thr unit
toufik esssakhri
- [Pw_forum] plotproj.x help needed
Rajdeep Banerjee
- [Pw_forum] Error in routine cdiaghg (3939): S matrix not positive definite
Muhammad Adnan
- [Pw_forum] Cannot relax guanine molecule
Wudmir Rojas
- [Pw_forum] Xspectra
Tommy
- [Pw_forum] "NaN" occupation numbers in el-ph calculation output file
flying_lw at yeah.net
- [Pw_forum] phonon calculation
Masoud Avi
- [Pw_forum] Requirement of module information of quantumespresso
priya kaushik
- [Pw_forum] v5.0.2 phcg error (out of memory?)
weeliat
- [Pw_forum] Do we need to saturate the dangling bonds? and how to add vacuum?
siddheshwar chopra
- [Pw_forum] pwscf 5.1 IO open error
Yi Wang
- [Pw_forum] convergence problem
Pallavi Bothra
- [Pw_forum] Seeking guidance for calculating lattice parameter.
raj hajra
- [Pw_forum] SCF input file for 2D graphene sheet
Cameron Foss
- [Pw_forum] question on constraint magnetic moment calculation
Pang Rui
- [Pw_forum] about kind of ibrav, cell parameters and thermo_pw.
Mutlu COLAKOGULLARI
- [Pw_forum] Problem with vc-relax with pz pseudo potentials.
Khalid Ibne Masood Khalid
- [Pw_forum] disk_io and related problem
Valentina Cantatore
- [Pw_forum] Linear response method for J
Pietro Bonfa'
- [Pw_forum] Volume collapses when using vc-relax
Michael Ruggiero
- [Pw_forum] QE-GPU v14.06.0 has been released!
Filippo Spiga
- [Pw_forum] job doesnot complete for CP md
Ravi Kiran
Last message date:
Mon Jun 30 20:21:20 CEST 2014
Archived on: Wed Feb 28 11:13:00 CET 2018
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