[Pw_forum] calculation of hydrogen temperature using cp.x

Dear sir.I have being working on temperature of hydrogen using cp.x .I used  tutorial work  by Giovanni Borghi on espresso -5.0 when i used the parameters on the tutorial it gives me error such pseudo_dir='/home/giovanni/./espresso/pseudo/', and outdir='./temp/', but when i change it

[Pw_forum] How can I vary temperature for band structure calculations

Hello Quantum espresso users, I am sorry to bother you this time around, and I hope you will help me out. I have been using QE for quite some time, and I know the procedures of using the pw.x along with bands.x as well as plotbands.x to obtain the band structures of any system when the temperature

[Pw_forum] How to build a supercell with Xcrysden

Dear all,Still on the previous subject matter, I will appreciate if anyone can please tell me the procedure of using Xcrysden to build a supercell for hexagonal structure.Thanks you all.Adeniji Rasaki Idowu ___ Pw_forum mailing list Pw_forum@pwscf.org

[Pw_forum] (no subject)

Dear Giovanni,I appreciated your corrections you made for me on what i send.Sir, i have used visualization software with xcrysden at 2x2x2 but i changed the pseudopotential of Mg but it gave me error as shown below  %%   

[Pw_forum] ZHEGV ERROR

Dear All, I tried to build a supercell with VESTA for MgB2 and I was have this error. %%     task #        0     from cdiaghg : error #      129     diagonalization (ZHEGV*) failed

[Pw_forum] (no subject)

Dear All, I tried to build a supercell with VESTA for MgB2 and I was have this error. %%     task #        0     from cdiaghg : error #      129     diagonalization (ZHEGV*) failed

[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] Fw: Calculation of celldom1and celldom3 of TaB2

On Tuesday, March 17, 2015 7:55 AM, tomy tunde <rskaden...@yahoo.com> wrote: | Sir, I calculated celldom1 and celldom3 of TaB2 this does not converge please sir I need your assistance sirThanksAdeniji RasakiFunaab Abeokuta Sent from Yahoo Mail on A

[Pw_forum] CALCULATION OF CELLDOM1 AND CELLDOM3 OF TaB2

Sirl calculated celldom1 and celldom3 for TaB2 but does not converge Please i want you to assist me in the calclation.Thanks ADENIJI RASAKIFUNAAB ABEOKUTANIGERIA TaB2.scf.in Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org

[Pw_forum] Calculation of celldom1and celldom3 of TaB2

Sir, I calculated celldom1 and celldom3 of TaB2 this does not converge please sir I need your assistance sir Thanks Adeniji Rasaki Funaab Abeokuta Sent from Yahoo Mail on Android ___ Pw_forum mailing list Pw_forum@pwscf.org

[Pw_forum] using of dft

Sir I am working on CaB2 and BeB2 .I cannot get celldom(3) for CaB2 . For BeB2 i cannot get BeB2.band.in Please i need assistant on the two problems Thanks. ADENIJI RASAKI IDOWU -- next part -- An HTML attachment was scrubbed... URL:

[Pw_forum] (no subject)

-- Sent from my Nokia phone

[Pw_forum] (no subject)

Dear Sir, ?I need your help on how to calculate celldom(1) and celldom(3) for ZnB2 and Mg(1-x)Zn(x)B2 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140622/04fd366a/attachment.html