Re: [Pw_forum] Units for celldm(1)

On 29/01/18 07:29, Krishnendu Mukherjee wrote: >  In that case, for the pw.x input what should be the unit of celldm(1)? Dear Krisjnendu, celldm(1) is always in bohr units. Jowever, there are otehr ways to specify the crystal lattice: 1. you can specify the crystallographic coonstant A in

[Pw_forum] Units for celldm(1)

Dear experts, I have developed a 3*3*3 supercell for Zr using Vesta. I find the units of the XYZ positions of Zr is in Angstrom. In that case, for the pw.x input what should be the unit of celldm(1)? Thanks, Best regards, Krishnendu -- Dr. Krishnendu Mukherjee, Principal Scientist,

Re: [Pw_forum] the unit of N(Ef) in the output of lambda.x

Dear all, After reading through the related source codes, I think I have got the solution. The unit of N(Ef) in electron phonon calculations is states/Ry. Thank you very much. Bests Yuewen 2018-01-28 19:56 GMT+09:00 Yue-Wen Fang : > Dear all, > > In the example03 of

Re: [Pw_forum] Error in DOS calculation ( Spin orbit coupling )

You have a total of 36 electrons. This means 18 bands without spin-orbit and 36 bands with spin-orbit for the valence states. Your scf.out specifies 44 bands in total (36 valence+8 conduction). But in your nscf.in, you specify nbnd=26. Maybe if you leave out the nbnd in nscf.in, you avoid this

[Pw_forum] Error in DOS calculation ( Spin orbit coupling )

Dear experts, I intend to calculate electronic structure of GaN in spin orbit condition. I have performed SCF calculation. BUt when I ran the nscf calculation, Error popped out indicating bad fermi energy. Could you please help me out what is wrong here. My scf input: calculation = "scf"

[Pw_forum] the unit of N(Ef) in the output of lambda.x

Dear all, In the example03 of PHonon, the output is: lambda = 0.290653 ( 0.290650) = 394.512K N(Ef)= 1.338761 at degauss=0.005 lambda = 0.433066 ( 0.431806) = 354.413K N(Ef)= 1.881758 at degauss=0.010 lambda = 0.423533 ( 0.420938) = 342.551K N(Ef)= 2.123243 at