October 2015 Archives by thread
Starting: Thu Oct 1 09:19:57 CEST 2015
Ending: Sat Oct 31 19:45:51 CET 2015
Messages: 297
- [Pw_forum] Hybrid calculations using PAWs
Kai Trepte
- [Pw_forum] regarding to calculate oxidation state
Giuseppe Mattioli
- [Pw_forum] DFT+U
paresh rout
- [Pw_forum] Nickel Silicide
Paolo Giannozzi
- [Pw_forum] calculation stopped without saying even error
Krishnaiah Kallamadi
- [Pw_forum] PHonon Raman Spectra error
Raymond Gasper
- [Pw_forum] How to do clean stop during running job
Venkataramana Imandi
- [Pw_forum] pdos-up different from pdos-down for AFM systems
Juliana Morbec
- [Pw_forum] Cohesive energy of bulk Iridium
Venkataramana Imandi
- [Pw_forum] NiZn ferrite - magnetic moment
chaitanya varma
- [Pw_forum] Good values for Dispersion interactions parameters
Venkataramana Imandi
- [Pw_forum] Irregular phonon dispersion
Cameron Foss
- [Pw_forum] Total potential under Berry phase electric field
Mostafa Youssef
- [Pw_forum] How to set occupations numbers under OCCUPATIONS card
Venkataramana Imandi
- [Pw_forum] Non linear Uout=f( Uin) Self consistent Hubbard U determination
Youssef
- [Pw_forum] Species wise resolution of band structure
Aditya Putatunda
- [Pw_forum] Fwd: Postdoc opportunities in Barcelona
Layla Martin-Samos
- [Pw_forum] How to perform density of states calculation
Vishal Gupta
- [Pw_forum] About Xspectra using USPP
Huang, Xu
- [Pw_forum] About gipaw USPP for Xspectra
Huang, Xu
- [Pw_forum] Topological phase with parity
Mohsen Modaresi
- [Pw_forum] convergence NOT achieved after 100 iterations: stopping (even for a relaxed structure from VASP)
Masood Yousaf
- [Pw_forum] Local Potential
Nkosinathi Malaza
- [Pw_forum] help for calculating Hubbard parameter
Farzad Molani
- [Pw_forum] MD5 check sum
Mohamad Moadeli
- [Pw_forum] Convergence NOT achieved for Sr2MnMoO6 using PAW pp
Shuai
- [Pw_forum] Fwd: entropy for CNT molecules
gangotri dey
- [Pw_forum] PDOS output for spin-orbit calculation
Henry J Seeley
- [Pw_forum] no minima energy and Illegal instruction: 4
Abdullah N. Albarakati
- [Pw_forum] U parameter for d and f simultaneously
Juliana Morbec
- [Pw_forum] Esm bc2 SCF Convergence issue
paresh rout
- [Pw_forum] Huge dispersion energy
Venkataramana Imandi
- [Pw_forum] How to create a supercell
sapna bondwal
- [Pw_forum] slab Ewald sum quantum espresso
Niels R. Walet
- [Pw_forum] starting magnetization in DFT+U calculation
Krishnaiah Kallamadi
- [Pw_forum] ESM implementation
Niels Walet
- [Pw_forum] Antiferromagnetic configurations for A0.75B0.25C
bamidele ibrahim
- [Pw_forum] filling the single state (A1g) in DFT+U calculation
Yusuf Zuntu
- [Pw_forum] Problem with PAW vs. USP
Vic Bermudez
- [Pw_forum] what exactly occupations represent in .out file?
Krishnaiah Kallamadi
- [Pw_forum] quantum espresso latest version installation
Sridhar Sadasivam
- [Pw_forum] need help to learn Quantum Espresso
rojib raj
- [Pw_forum] visualization of spin polarized systems
Jaret Qi
- [Pw_forum] LDA, Normconserving Pseudo potentials for Zinc, sulphur and europium in QE
Winfred Mulwa
- [Pw_forum] PWscf_ERROR_5010 PLEASE_HELP
Mofrad, Amir Mehdi (MU-Student)
- [Pw_forum] Fermi Surface
John Shin
- [Pw_forum] Calculation of electrical properties
fataneh bostan afroz
- [Pw_forum] MD with manual velocities and printing of updated velocities
Venkataramana Imandi
- [Pw_forum] SCF Calculation
Mofrad, Amir Mehdi (MU-Student)
- [Pw_forum] imaginary frequency at extended Q point
潭影空人心
- [Pw_forum] command line for pwo2xsf.sh
Jaret Qi
- [Pw_forum] DFT+U with static homogeneous finite electric field or Uniaxial tensile strain
Yusuf Zuntu
- [Pw_forum] Molecular Dynamics
fadwa fad
- [Pw_forum] WARNING: info= 18 for Hessian
Manoj Narayanan
- [Pw_forum] SCF_Calculation_Zeolite
Mofrad, Amir Mehdi (MU-Student)
- [Pw_forum] Cohesive energy Potassium
SAHIDA KURESHI
- [Pw_forum] Fw: visualizing structures in xcrysden
Jaret Qi
- [Pw_forum] Na3Bi calculation failure
Kane O'Donnell
- [Pw_forum] command line for pwo2xsf.sh (Jaret Qi)
Jaret Qi
- [Pw_forum] Using Quantum_Espresso-5.1.2
amosleff at gmail.com
- [Pw_forum] Charge accumulation and depletion
Jaret Qi
- [Pw_forum] Geometry (Structural) Optimization
Mofrad, Amir Mehdi (MU-Student)
- [Pw_forum] Phonon calculation with soc
Maedeh Zahedifar
- [Pw_forum] IR_RAMAN Spectra
Mofrad, Amir Mehdi (MU-Student)
- [Pw_forum] problems computing cholesky
邵德喜
- [Pw_forum] Partial Charge Density in QE
Vipul Shivaji Ghemud
- [Pw_forum] Ionization in QE
Vipul Shivaji Ghemud
- [Pw_forum] Compilation stops while compiling bz_form.f90 in hpc
Venkataramana Imandi
- [Pw_forum] phonon and soc
Maedeh Zahedifar
- [Pw_forum] No symmetry found
efi dwi indari
- [Pw_forum] convergence for CaMg2
adwait mevada
- [Pw_forum] Disk_io error using MPI
Cameron Foss
- [Pw_forum] compilation error
Venkataramana Imandi
- [Pw_forum] Charge is wrong : smearing is needed
efi dwi indari
- [Pw_forum] KS band with xmgr files disagrees with ps file
liubi at mail.ustc.edu.cn
- [Pw_forum] Negative value of polarization for doped BaTiO3
Deepashri Saraf
- [Pw_forum] how to calculate phonon
潭影空人心
- [Pw_forum] How to calculate phonon continually after reducing tr2_ph
潭影空人心
- [Pw_forum] QE-GPU installation help
Dr. NG Siu Pang
- [Pw_forum] [pw_forum] SCDFT codes
김민재
- [Pw_forum] incompatible nr1x or nr2x
Jaret Qi
- [Pw_forum] TDDFT
fataneh bostan afroz
- [Pw_forum] charge density
Jiqiang Li
- [Pw_forum] calculation does not converge
lung Fermin
- [Pw_forum] structural deformation at particular temperature in CPMD
Raj kamal
- [Pw_forum] phonon with soc
Maedeh Zahedifar
- [Pw_forum] Phonon_calculation_CRASH
Mofrad, Amir Mehdi (MU-Student)
- [Pw_forum] Raman and IR spectra
Gul Rahman
- [Pw_forum] Problem with "nmix_ph" in ph.x
Vic Bermudez
- [Pw_forum] QE-GPU 14.10.0 with intel compliers
Dr. NG Siu Pang
- [Pw_forum] Parallel Execution
Mofrad, Amir Mehdi (MU-Student)
- [Pw_forum] Segmentation Fault (11)
Pulkit Garg
- [Pw_forum] Imaginary frequency in phonon spectrum calculation
潭影空人心
- [Pw_forum] Inquiry about graphite phonon dispersion with vdW corrections
yijun ge
- [Pw_forum] How to add air pressure on adsorption calculation using Pwscf
李睿
- [Pw_forum] QE-GPU 14.10.0 with intel compilers
Dr. NG Siu Pang
- [Pw_forum] ph.x problem
Maedeh Zahedifar
- [Pw_forum] phonon calculation not converge
Xiaolin Xu
- [Pw_forum] Problem with scf convergence on Al Fe system
tobita kazuki
- [Pw_forum] MD
fadwa fad
- [Pw_forum] Where can I find the displacement vector for each atom in dynamic matrix file?
liyincumt at gmail.com
- [Pw_forum] norm conserving fully relativistic pseudopotentials needed
Rajdeep Banerjee
- [Pw_forum] Silicon HSE - Valence band level
DHIRENDRA VAIDYA
- [Pw_forum] plotband.f90
Suza W
- [Pw_forum] atomic layers
Safa Alzaim
- [Pw_forum] Poorman wannier approach
paresh rout
- [Pw_forum] Test on the WF phase in QE
Samuel Poncé
Last message date:
Sat Oct 31 19:45:51 CET 2015
Archived on: Wed Feb 28 11:13:07 CET 2018
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