[Pw_forum] Queries regarding fixed-spin moment phonon calculations and DFPT+U

Dr. Subhradip Ghosh Associate Professor Department of Physics Indian Institute of Technology Guwahati,Assam-781039 India E-mail:subhra at

[Pw_forum] Smearing and tot_magnetization

_ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > Dr. Subhradip Ghosh Associate Professor Department of Physics Indian Institute of Technology

[Pw_forum] Fixed spin moment method & Phonon calculation

tate value. Help in this regard would be useful. Subhradip **** Dr. Subhradip Ghosh Assistant Professor Department of Physics Indian Institute of Technology G

[Pw_forum] Silent Calculations

fine, >> the ones >> used in the phonon calculations correspond to GaAs instead >> of AlAs. >> >> Regards, >> >> Miguel >> >> -- >> >> Miguel Mart?nez Canales >>Dto. F?sica de la Materia

[Pw_forum] warning in q2r.x

Subhradip Dr. Subhradip Ghosh Assistant Professor Department of Physics Indian Institute of Technology Guwahati,Assam-781039 India

[Pw_forum] Exceptionally large charge density cut-off

Dal Carso used USPP for Ni and Mn in Ni2MnGa phonons (PRB 68, 134104 (2003)). This is bit strange as to why USPP would fail for phonons. In that case, the applicability of USPP would be really limited. > Subhradip Ghosh wrote: > >> [..] I find that phonon frequencies at Gamma and

[Pw_forum] Exceptionally large charge density cut-off

uch a behavior. What could be the possible reason? Subhradip Dr. Subhradip Ghosh Assistant Professor Department of Physics Indian Institute of Technology Guw

[Pw_forum] symmetry operation # not compatible with FFT grid

rning: symmetry > operation # N not allowed?) > > To get rid of this message you can choose manually > nr1,nr2, nr3 in &system or increase ecutrho. > > Bests, > Eyvaz. > > --- Subhradip Ghosh wrote: > >> I am trying to run self-consistent calculations on a >>

[Pw_forum] symmetry operation # not compatible with FFT grid

how to get rid of it? I ran calculations with c/a=0.9 and c/a=1-the warning didn't ocuur. But it is coming up with c/a=1 and c/a=1.2. Subhradip Dr. Subhradip Ghosh Assistant Prof

[Pw_forum] partial phonon DOS

o time to check it for the last > chance. > > Hopefully, the code will be incorporated into Espresso > in the next future. > > Bests, > Eyvaz. > > --- Subhradip Ghosh wrote: > >> Sometime ago, Eyvaz mentioned that he has submitted >> his code to calculate >

[Pw_forum] partial phonon DOS

Sometime ago, Eyvaz mentioned that he has submitted his code to calculate partial phonon DOS. Has it been incorporated in the present version of espresso? Regards, Subhradip Dr. Subhradip Ghosh

[Pw_forum] [Fwd: paramagnetic structure]

been done within espresso. Regards, Subhradip > Subhradip Ghosh wrote: >> Dear Davide, >> >> All I wanted to know is the following thing: How does espresso capture >> the >> randomness in local moments in paramagnetic phase? > > Ah, that's

[Pw_forum] [Fwd: paramagnetic structure]

Dear Davide, All I wanted to know is the following thing: How does espresso capture the randomness in local moments in paramagnetic phase? Subhradip > Subhradip Ghosh wrote: >> Dear Davide, >> >> Thanks for the reply. >> I guess I understand that a calculation ca

[Pw_forum] [Fwd: paramagnetic structure]

cs' which nobody interprets in the literal sense! Nevertheless, let me be more specific. How does espresso simulate a paramagnetic state for a system having unpaired spins ( a system which does not have closed shells). Thanks. Subhradip > Subhradip Ghosh wrote: >> I would lik

[Pw_forum] [Fwd: paramagnetic structure]

I would like to know how the latest version of espresso can be used to do paramagnetic calculation? Would nspin=1 be enough? Thanks in advance. Subhradip Dr. Subhradip Ghosh Assistant Professor

[Pw_forum] Error while relaxation

Subhradip *** Subhradip Ghosh Post doctoral Fellow Department of Materials Science & Engineering University of Illinois at Ur

[Pw_forum] Feedback on new PWSCF

able to compile this program -- Could it be because of the fact that I am not using a Intel C compiler? Subhradip *** Subhradip Ghosh Post

[Pw_forum] Error during relaxation

(etot_conv_thr) and now I am using a higher tolerance (10^{-7} a.u.). The previous one worked but this one stops. Can somebody explain the connection? Thanks, Subhradip *** Subhradip Ghosh Post doctoral

[Pw_forum] compilation error on IBM

radip *** Subhradip Ghosh Post doctoral Fellow Department of Materials Science & Engineering University of Illinois at Urbana-