[QE-users] Supercell for big G-type antiferromagnetic unit cell

. Tarek Hammad. ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural

[QE-users] Contradicted results of Thermo_pw code

o overcome this contradiction? Thanks a lot for you help in advance. -- Dr. Tarek Hammad Helwan University Faculty of Sciences Physics Department Helwan - Egypt.___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its conc

[QE-users] problems writing file

    problems writing file". Then, the calculations stopped with CRASH. Would you please help me? Kind regards Dr. Tarek Hammad. ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating eff

[QE-users] atomic positions/coordinates for single molecule

Dear all How can I obtain the atomic coordinates for single molecules??? for solid state, It is well known for me. Thanks a lot in advance. Tarek Hammad. ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns

[QE-users] problem with inversion

RMO   what='scf_bands',  emax_input=10.5792,  nbnd_bands=20,  / -- and     calculation = 'scf',     prefix = 'sio2',     pseudo_dir = '/home/tarek/software/q-e-qe-6.6/pseudo', !   verbosity = 'law', /     ibrav = 6,     a = 4.17970,     c = 2.66691e+00     nat = 6

Re: [QE-users] Target and calculated pressures

, what do you think?? kind regards. On ٢١‏/١‏/٢٠٢٤ ١٢:٠٥, Mpayami via users wrote: Dear Dr. Tarek Hammad Hi. According to your report, the result is correct. The early pressures are different from the target one because the lattice constants are not appropriate to the target pressure. So they vary

[QE-users] Target and calculated pressures

cycle is fairly different than than the target pressure until the last cycle!. I so much need your opinion. Thanks a lot in advance Kind regards Dr. Tarek Hammad. ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its

[QE-users] Fortran runtime error: Disk quota exceeded

-- Please, I would not like to restart from the beginning? I need your advise please. Thanks a lot for your help. Dr. Tarek Hammad

[QE-users] Job termination

    2//" ./ in namelist I used : "restart_mod" = restart max_seconds = 4.32e+05./ / /the execution time was set to be 10 days. / /What can I do to save the time and not to repeat again the calculations!./ /Thanks a lot for your help in advance.

[QE-users] Fwd: [External Email] absence of DOS above Fermi level

Forwarded Message Subject:Re: [QE-users] [External Email] absence of DOS above Fermi level Date: Fri, 19 Nov 2021 19:16:05 +0200 From: Tarek Hammad To: Hari Paudyal via users Dear Hari Thanks a lot for your help. I attached the two plots of DOS

Re: [QE-users] [External Email] absence of DOS above Fermi level

Dear Hari I will be so glad if you comment on the the plots you asked me before to send you. Your opinion and others will be important for me. Please, check the last two e-mails I sent you. Thanks a lot for your help. Dr. Tarek Hammad. On ١٩‏/١١‏/٢٠٢١ ٤:٢٨ م, Hari Paudyal via users wrote

Re: [QE-users] [External Email] absence of DOS above Fermi level

Dear Hari Thanks a lot for your help. I attached the two plots of DOS. The dos_win.png was for wien2k while the second file was for QE. Kind regards Tarek Hammad. On ١٩‏/١١‏/٢٠٢١ ٤:٢٨ م, Hari Paudyal via users wrote: Can you share your qe and wein2k plots? Best, Hari On Thu, Nov 18

Re: [QE-users] [External Email] absence of DOS above Fermi level

for this discrepancy to remove my miss understanding. Kind regards Dr. Tarek Hammad. On ١‏/١١‏/٢٠٢١ ١٠:١٣ م, Hari Paudyal via users wrote: Dear Dr. Tarek Hammad, Is "nbnd = 278" enough to describe the bands above the Fermi level? Also, maybe, "emax=15" has constrained your calculati

[QE-users] absence of DOS above Fermi level

, nscf,  and dos files besides the dos_plot. Thanks a lot in advance for your help. Dr. Tarek Hammad calculation = "scf" pseudo_dir = "/lfs01/workdirs/hlwn019u1/pseudo" prefix = "NdFeB" / a = 8.77600e+00 c

Re: [QE-users] Invalid MIT-MAGIC-COOKIE-1 key

with no problem. Sorry for bothering you so much but you have to know that I am not familiar with QE since I use other codes and this is the first time to ask a question. I apologize and I am ready not to ask once again. My kind regards Tarek Hammad. On ١٩‏/٤‏/٢٠٢١ ١١:٤٢ م, Lorenzo Paulatto wrote

[QE-users] Invalid MIT-MAGIC-COOKIE-1 key

the input file the path to the outdir ??? If I did not, the calculations are crashed!!! Thanks a lot for your help Dr. Tarek Hammad. ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso