[ase-users] ase-vasp calculation problem

Mon Jun 22 13:56:07 CEST 2020

Hi everyone，
I have some python scripts which are based on modules of ASE and use VASP to caculate continuously （adjust the number of electrons according to result obtain by last VASP caculation and then start next vasp caculation）. The scripts worked well when use one core to caculate parallel. But when I use more than one cores to run the scripts parrall, it just could finish the first VASP calculation and then it caused errors like this. 

The parameters of caculator settings are as follows：
calc = Vasp(setups='recommended',
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; gga = 'RP',
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; xc = 'PBE',
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; kpts = (3,6,1),
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ispin = 1, 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; encut = 400,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; prec = "accurate",
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ismear = 2, 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; sigma = 0.1, 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; nelm = 100, 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ibrion = 2,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; isif = 0,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; nsw = 0, 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ediff = 1E-5,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; algo = "All", 

&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; # Parameters for quicker Convergence
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; nbands = 432, 
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; npar = 8, &nbsp;
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; lreal = "A",

&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; lvtot = True,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; lvhar = True,

&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;&nbsp;# Solvation
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; lsol =True,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; eb_k = 78.4,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; lambda_d_k =3.00,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; nc_k = .0025, # default

&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; tau = 0)

Are there any parallel tags like 'command= ‘mpirun -np 24’' in ase-vasp calculator settings?
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