Re: [Pw_forum] 'outdir'

If you already happy with your final structures, and want to go ahead with your scf calculations (required anyways), then maybe NO. However, if you want to restart the calculations, YES. On Thu, Mar 23, 2017 at 3:37 PM, Nkosinathi Malaza wrote: > Hi All, > > The files

[Pw_forum] crystal structure for cu2se

Hi All, Please can anyone share the crystal structure (..xsf, .cif etc anything standard) for low and high temperature phases of Cu2Se? The .cif file I got from the following link, shows that Cu atoms are too close. http://rruff.geo.arizona.edu/AMS/minerals/Berzelianite Thanks for your help,

[Pw_forum] problem with el-ph calculation: lambda.x run

Hello All, We encounter some problem while trying to calculate el-ph coupling calculation and getting T_c with QE 4.3.2 (checked other versions as well). The system is simple graphene. Till 6th step in example07, things look okay (at least the output files look similar to that of Al case, as in

[Pw_forum] problem with el-ph calculation: lambda.x run

Hello All, We encounter some problem while trying to calculate el-ph coupling calculation and getting T_c with QE 4.3.2 (checked other versions as well). The system is simple graphene. Till 6th step in example07, things look okay (at least the output files look similar to that of Al case, as in

[Pw_forum] CIF to PWSCF

c On Thu, Oct 25, 2012 at 4:02 PM, Yue-Wen Fang wrote: > one way is to write a script to convert them! > i usually use castep in Materials Studio to convert the CIF files. > > Best! > >\fgff\\ftR > 2012/10/24 Ben Palmer >> >> Hi, >> >> I'm new to pwscf and I'm trying to find the relaxed

[Pw_forum] Relaxed Graphene Nanoribbon

Your unit cell is wrong visualize your structure in xcrysden and correct the CELL_PARAMETERS. Best regards, Mousumi On Mon, May 9, 2011 at 6:36 AM, swapnil chandratre < swapnil.chandratre at gmail.com> wrote: > Hi, > > I have prepared an input file for a porous graphene nanoribbon, can

[Pw_forum] Ni LDA relativistic potential

Dear All, Am searching for a good LDA relativistic pseudopotentials for Ni. Can any of you please help? Thanks and best regards, Mousumi Upadhyay Kahaly -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] Ni and Pt: LDA relativistic potential

Dear All, Am searching for two LDA relativistic pseudopotentials (like Au.rel-pz-rrkjus.UPF, as in PWSCF pseudo page) for Ni and Pt. Can any of you please help? Thanks and best regards, Mousumi Upadhyay Kahaly -- next part -- An HTML attachment was scrubbed... URL: