[Pw_forum] APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)

Dear all, I am doing a relax calculation on TiO2:Er, the calculation stops with the above named error. Please somebody to help me. Where did i go wrong? Attached is the input as well as the output files. Kind regards Mulwa Winfred. D Phil Student, Computational Material Science Group, University

[Pw_forum] (no subject)

I need help on pseudopotential for MgB2 attach with input file MgB2.scf.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Enquiry about Electrostatic Potential Energy

Dear All, I am trying to calculate the electrostatic potential energy by qunatum espresso. My parameters for pp.in file is written below. outdir='/home/likewise-open/ICN/ksong/Documents/6QLBi2Se3_halfrdipole/tmp', plot_num=11 filplot = '6QLBi2Se3_halfr.pot' / iflag=3,

Re: [Pw_forum] APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)

The most likely explanation, I think, is "not enough RAM memory". Note that you are running on a single processor. Paolo On Wed, Jul 15, 2015 at 9:17 AM, Winfred Mulwa wrote: > Dear all, > I am doing a relax calculation on TiO2:Er, the calculation stops with the >

Re: [Pw_forum] (no subject)

Dear unknown User Please sign always the posts to this forum with name and scientific affiliation. > I need help on pseudopotential What kind of help? Regards Giuseppe On Wednesday, July 15, 2015 07:25:00 AM tomy tunde wrote: > I need help on pseudopotential for MgB2 attach with input file

Re: [Pw_forum] no scf started for huge system

Short and precise. Thank you -Original message- From: Stefano de Gironcoli  Sent: Saturday 11th July 2015 5:08 To: PWSCF Forum Subject: Re: [Pw_forum] no scf started for huge system No.  stefano  (sent from my phone) On 10 Jul 2015, at 16:42,

Re: [Pw_forum] Enquiry about Electrostatic Potential Energy

from PP/Doc/INPUT_PP.txt, output_format=3 produces XCrysDen compatible output EITHER as a 2D plot OR as a 3D plot BUT with a user-supplied 3D region. To specify the latter, nx,ny,nz must be given in input ( namelist). So either specify the values of nx, ny, nz you need or use instead

[Pw_forum] request for INPUT file description as pdf or doc files

Hi Can i get PW.X, Ph.X, CP.X, etc  input file descriptions which are given in below links http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PH.html

[Pw_forum] Bizarre (and rather unexpected) absolute magnetization?

Dear PWscf users, I am in the process of doing some LDA+U calculations on binary systems, and discovered a peculiar behaviour with Ru-based binary systems. I have been using the PAW pseudopotential Ru.pbe-spn-kjpaw_psl.0.3.0.UPF - it is not in the standard set, but available from THEOS under

Re: [Pw_forum] no scf started for huge system

On Wed, Jul 15, 2015 at 12:07 PM, Ludwig, Stephan < stephan.lud...@pi1.physik.uni-stuttgart.de> wrote: > Short and precise. > just a litle bit longer: the cutoff to be used depends almost esclusively upon the kind of pseudopotentials that are present in the system Paolo -- Paolo Giannozzi,

[Pw_forum] Unexpected error occurred in stress calculation with DFT+U+J0 and PAW

Dear all, I am running a relaxation calculation job using espresso-5.1.2 with DFT+U+J0 and PAWs for a system which contains Mn. >From pwscf, when the calculation reached stress calculation, I got the reply, " entering subroutine stress ... iatw = 10 natw = 5" and jobs

Re: [Pw_forum] Unexpected error occurred in stress calculation with DFT+U+J0 and PAW

Likely, the calculation of stress with DFT+U+J0 and PAW is not implemented. It is not that simple to "fix the issue": it may take some serious effort. Paolo On Wed, Jul 15, 2015 at 6:23 PM, Takenaka, Hiroyuki < htaken...@carnegiescience.edu> wrote: > Dear all, > > I am running a relaxation

[Pw_forum] charge density unit

Dear all, I searched the forum for charge density unit and I found: === Dong-Hee Lim wrote: >* I was just wondering what unit of charge density is used in Quantum *>* Espresso and Xcrysden viewer. * the viewer just visualizes.

Re: [Pw_forum] charge density unit

Sure it is: things like this do not change all the time! Paolo On Wed, Jul 15, 2015 at 10:14 PM, Mohamad Moadeli < mohammad.moadd...@gmail.com> wrote: > Dear all, > > I searched the forum for charge density unit and I found: > > === > >

Re: [Pw_forum] charge density unit

Thank you so much regards, Mohammad On Thu, Jul 16, 2015 at 12:50 AM, Paolo Giannozzi wrote: > Sure it is: things like this do not change all the time! Paolo > > On Wed, Jul 15, 2015 at 10:14 PM, Mohamad Moadeli < > mohammad.moadd...@gmail.com> wrote: > >> Dear all, >>