[Pw_forum] Phonons in CsCl type structured materials....

Dear all, I want to calculate phonon dispersion in CsCl type structured materials. How to generate k-points, which are to be used in matdyn.in file ?? Thanks in advance. -- Mr. Shyam G Khambholja, Research student, Depratment of Physics, Sardar Patel University, Gujarat -- next part

[Pw_forum] cohesive energy

Hello all, scf calculation can give us total energy. but how to calculate cohesive energy of elements like aluminium from total energy ? thanks in advance -- Mr. Shyam G Khambholja Research student, Depratment of Physics, Sardar Patel University, Gujarat -- next part

[Pw_forum] Pw_forum Digest, Vol 40, Issue 20

replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. Re: Pw_forum Digest, Vol 40, Issue 19 (matteo calandra) > 2. cohesive energy (Shyam Khambholja) > 3. Re: Quest

[Pw_forum] optical properties

Can we calculate optical properties using pwscf ? -- Mr. Shyam G Khambholja Reseach student, Depratment of Physics, Sardar Patel University, Gujarat Cell No. : +91 999 888 3867 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_f

[Pw_forum] Installation error

Dear all, I am trying to install quantum espresso on 64 bit hp work station. But executables are not being generated. I am getting following error. /usr/include/bits/stdio.h: In function ?memstat_?: /usr/include/bits/stdio.h:38: error: nested function ?vprintf? declared ?extern? /usr/include/bi

[Pw_forum] Pw_forum Digest, Vol 70, Issue 18

nstall to my system which is more compatible to > it.As am also learnt siesta - 3.1 for the study of electronic structure and > magnetic properties of carbon system but now am shifted to quantum > Esspresso for the same.Is the code of Quantum espresso is easy to learn and > my decision of shif

[Pw_forum] phonon frequencies ....

Dear users, while calculating phonon frequencies at high pressure, some modes in optical branches disappear. can anybody tell me why this happen ? or is it my calculation error ? Thanks & regards, Dr. Shyam G Khambholja, Indus University Gujarat India -- next part -- An

[Pw_forum] phonon modes at high pressure

Dear Hui Wang Sir, Its true but in my case, something went wrong. i want to know the route of the error, if somebody has this kind of experience. Thanks Dr. Shyam G Khambholja, Cell No. : +91 999 888 3867 -- next part -- An HTML attachment was scrubbed... URL: http://

[Pw_forum] convergence not achieved

Dear all, I am doing total energy calculation for a system having two atoms per unit cell. When doing it I am getting converged total energies upto lattice constant a=7 bohr. When doing calculation for higher values of a=8 bohr, I am getting following message. convergence not achieved.

[Pw_forum] regarding bulk modulus

Hi all, I have performed total energy calculation for Al as a function of lattice parameter. then i fit those data to murnaghan equation of state and got bulk modulus. when i use method of hydrostatic strain and got bulk modulus, it is much smaller than the one obtained by fitting E-a curv

[Pw_forum] Regarding accuracy in total energy

Dear all, I want to calculate total energy of compounds with accuarcy upto tenth digit after decimal point. what should I need to edit ? with thanks, -- Mr. Shyam G Khambholja, Research student, Depratment of Physics, Sardar Patel University, Gujarat -- next part -- An HT

[Pw_forum] total energy

Thank you Dr. Stefano. I need it for calculation of themodynamic properties. -- Mr. Shyam G Khambholja, Research student, Depratment of Physics, Sardar Patel University, Gujarat Cell No. : +91 999 888 3867 -- next part -- An HTML attachment was scrubbed... URL: http://ww

[Pw_forum] total energy

Thank you Prof. Stefano and others, I need accuracy up to that level to calculate thermal properties at low temperatures. also, i need it to calculate thermal properties numerically. also, I have done a try, in which I interpolated calculated total energies, upto 10 digits, bur it gave me errors

[Pw_forum] total energy

no, neither using qha nor md, but using mean field potential approach or quasi harmonic debye model. -- Mr. Shyam G Khambholja, Research student, Depratment of Physics, Sardar Patel University, Gujarat -- next part -- An HTML attachment was scrubbed... URL: http://www.d

[Pw_forum] about temperature effect

Dear all, I am trying to work out pressure-volume relation for metallic alloys at higher temperatures to find out thermodynamic properties like thermal expansion etc.. How to include effect of temperature in scf calculation. Thanks in advance. -- Shyam G Kh

[Pw_forum] About phonon dispersion

Dear all, I want to compute phonon dispersion curves for nickel. when running q2r.in file, I am getting following message. reading grid info from file ni.dyn0 reading force constants from file ni.dyn1 Dielectric tensor not found.