[Wien] Formation energy

Hi How to calculate formation energy of a compound using Wien2k? Best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] error in DOS

the command line ??? > > On 12/21/20 9:30 PM, abderrazek khireddine wrote: > > Hi, > > When calculating DOS, sometimes i facing a following problem: > > for Commandline: *x tetra -p > > * > > * > > * > > covered volume (%) 0.000E+000 &g

Re: [Wien] error in DOS

Hi, When calculating DOS, sometimes i facing a following problem: for Commandline: *x tetra -p * covered volume (%) 0.000E+000 LEGAL END TETRA 3.8u 0.0s 0:03.91 99.4% 0+0k 0+248io 0pf+0w Here all values are zero or covered volume (%) 100. LEGAL END TETRA 4.3u 0.0s

[Wien] error in DOS

Hi, When calculating DOD, sometimes i facing a following problem: for Commandline: *x tetra -p * covered volume (%) 0.000E+000 LEGAL END TETRA 3.8u 0.0s 0:03.91 99.4% 0+0k 0+248io 0pf+0w Here all values are zero or covered volume (%) 100. LEGAL END TETRA 4.3u 0.0s

Re: [Wien] {Wien] Fermi levell

a supercell. Be a scientist! > > --- > Prof Laurence Marks > "Research is to see what everyone else has seen, and to think what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu > > On Sat, Oct 24, 2020, 12:35 abderrazek khireddine > wr

Re: [Wien] {Wien] Fermi levell

2k gives different (better) results than the LMTO code. >> >> _ >> Professor Laurence Marks >> "Research is to see what everybody else has seen, and to think what >> nobody else has thought", Albert Szent-Gyorgi >> www.numis.northwestern.edu >>

Re: [Wien] {Wien] Fermi levell

k what nobody > else has thought", Albert Szent-Gyorgi > www.numis.northwestern.edu > > On Sat, Oct 24, 2020, 07:58 abderrazek khireddine > wrote: > >> Firstly, thank you for the answer. >> Secondly, the structure (Sr2ZnP2) is correct, this compound was >> s

Re: [Wien] {Wien] Fermi levell

Firstly, thank you for the answer. Secondly, the structure (Sr2ZnP2) is correct, this compound was synthesized by "‏Dereck K Wilson et al" , he said that it is semiconductor with small gap, here is the reference for Wilson's article.

[Wien] Fwd: Fermi level!

Yes, I've used TEMP again, same problem. -- Forwarded message - من: Peter Blaha ‪Date: الجمعة، 23 أكتوبر، 2020 17:45‬ Subject: Re: Fermi level! To: abderrazek khireddine Did you use TEMP instead of TETRA ??? PS: Please use the mailing list for questions, not my personal

Re: [Wien] Thermoelectric properties

Hello, I am facing a problem and need your help. I want to calculate thermoelectric property using BoltzTrap , but I have got this problem: "sh: 1: gather_energy.p1: not found" and "sh: 1: x_trans: not found" at last "can't read file//.../case.trace."

[Wien] Thermoelectric properties

Hello, I am facing a problem and need your help. I want to calculate thermoelectric property using BoltzTrap , but I have got this problem: "sh: 1: gather_energy.p1: not found" and "sh: 1: x_trans: not found" at last ___ Wien mailing list

Re: [Wien] Thermoelectric properties

esden > ____ > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von > abderrazek khireddine [aalar...@gmail.com] > Gesendet: Samstag, 3. November 2018 10:11 > An: A Mailing list for WIEN2k users > Betreff: [Wien] Thermoelectric prope

[Wien] Thermoelectric properties

Hi how calculated the properties thermoelectric by wien2k? بتاريخ 30‏/10‏/2018 10:04، كتب "Peter Blaha" : The symmetry operations listed in case.outputkgen have no meaning. They are a leftover from an ancient version. Use the ones in case.struct (or case.outputs or case.outputsgroup) On