ABINIT Discussion Forums

4x4x4 = 64 - how many processors do you want to use? In most cases as you displace atoms you will break symmetry and use all of the k-points (of course nkpt will change for each displacement case...) let's consider following example: 3x3x3 supercell of Nb3Sn. First, i tried to make a run with ideal...

Hello, abinit users! I am trying to calculate phonons using PAW formalism and abinit. Because it is not implemented [yet] i am falling back to phonopy code m . The methodics is relatively straight-forward, program generates supercells with distorted atom positions and takes calculated forces as inpu...

Hi, I just tried to make Nb with only 5 electrons and failed in the same way you did--I think the "high" occupations are coming from the 4s and 4p states, which are actually quite close to the 5s and 5p states in Nb. I really doubt that it is possible to make an accurate Nb PAW set with o...

Responce calculations for q/=Gamma stopped with following error: -P-0000 - newkpt: read input wf with ikpt,npw= 76 7556, make ikpt,npw= 10 7556 -P-0000 - newkpt: read input wf with ikpt,npw= 77 7522, make ikpt,npw= 11 7522 -P-0000 leave_test : synchronization done... newkpt: loop on k-points done in...

Additionally, during a RF calculation for Gamma point i get strange error from rhofermi3: scfcv3, nstep= 200 scfcv3, nstep= 200 scfcv3, nstep= 200 scfcv3, nstep= 200 rhofermi3 : ERROR - Not yet allowed within PAW ! -P-0000 -P-0000 leave_new : decision taken to exit ... Calculations with q/=0 are cur...

Hello, abinit users! I am trying to do a responce calculation with PAW potentials. Converging density is quickly done but the problem occurs when i try to converge wavefunctions using iscf -3 # 2. converge responce to d/dk iscf1 -3 kptopt1 2 rfphon1 0 rfelfd1 2 tolwfr1 1.0d-22 # 3. responce to Q=0 g...

Hello, abinit users. I am trying to create PAW dataset for Nb with five electros (4d4, 5s1 and 5p0 states handled in valence). Therefore i am using atompaw v. 2.3 with following setup: Nb 41 LDA-PW scalarrelativistic loggrid 5 5 4 0 0 0 ! f-orbital? 1 0 2 ! 1s2 2 0 2 ! 2s2 2 1 6 ! 2p6 3 0 2 ! 3s2 3 ...