In [1]:

    

import sys
sys.path.append('/home/aksenov/Simulation_wrapper/siman')
import header
from classes import Structure
from calc_manage import add_loop


st = Structure()

st.read_xyz('xyz/Li2CoPO4F.pnma.xyz', rprimd = [[0,0,-11]]) #provide missing primitive vectors

header.PATH2POTENTIALS = '/home/aksenov/scientific_projects/PAW_PBE_VASP' #path to VASP POTENTIALS

add_loop('Li2CoPO4F', 'static', 1, input_st = st, it_folder = 'test') #create INCAR and POSCAR in test folder


    

    




-- Warning! xyz file is broken, not enough lines 

Only these primitive vectors were found in xyz :
 [[ 10.547   0.      0.   ]
 [  0.      6.448   0.   ]] 
I take rest from *rprimd* 

-- Warning! rprimd gives negative volume, I exchange vectors 2 and 3 

Final rprimd = 
 [[ 10.547   0.      0.   ]
 [  0.      0.    -11.   ]
 [  0.      6.448   0.   ]] 

-- check_kpoints(): Kpoint   mesh is:  [3, 3, 5] 

-- check_kpoints(): The actual k-spacings are  [ 0.2   0.19  0.19] 

-- Attention! ngkpt =  [3, 3, 5]  is adopted from struct_des which you provided for it  Li2CoPO4F  and kspacing =  0.235 


Calculation ('Li2CoPO4F', 'static', 1) successfully created

 







    
Out[1]:





'Li2CoPO4F'