In [1]:

    

from siman import header
from siman.SSHTools import SSHTools
from siman.calc_manage import add, res
from siman.database import write_database, read_database
from siman.set_functions import read_vasp_sets
from siman.calc_manage import smart_structure_read, complete_run
%matplotlib inline
read_database() # read saved database if available
print(header.PATH2POTENTIALS)


    

    




Reading ./project_conf.py
/hdd/home/aksenov/scientific_projects/PAW_PBE_VASP

In [2]:

    

#for windows:
header.ssh_object = SSHTools()
header.ssh_object.setup(user="aksenov",host="10.30.99.214",pkey="/home/aksenov/.ssh/id_rsa")

header.varset['static'].potdir = {3:'Li'} #subfolders with required potentials


    

In [3]:

    

st = smart_structure_read(input_geo_file = 'Li.POSCAR')
header.warnings = 'yY'

add('Li', 'static', 1, up = 'up2', input_st = st, it_folder = 'Li', run = 1, cluster = 'sd')
#complete_run(header.close_run)


    

    




-- check_kpoints(): Kpoint   mesh is:  [9, 9, 9] 

-- check_kpoints(): The actual k-spacings are  [ 0.23  0.23  0.23] 

-- POSCAR was written to /hdd/home/aksenov/Simulation_wrapper/siman/tutorials/test/Li//Li.static/1.POSCAR 

-- Attention! ngkpt =  [9, 9, 9]  is adopted from struct_des which you provided for it  Li  and kspacing =  0.235 


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

 

rm: cannot remove ‘PROCAR’: No such file or directory
rm: cannot remove ‘RUNNING’: No such file or directory 

-- To read results use  res_loop('Li', ['static'], [1], show = 'fo'  )     # , on 2019-06-27   ; possible options for show: fit, fo, fop, en, mag, magp, smag, maga, occ, occ1, mep, mepp 







    
Out[3]:





'Li'

In [5]:

    

res('Li', 'static', 1, up = 'up2')

if 1:
    write_database()


    

    




Warning! TOO FEW BANDS!!!


Warning! TOO FEW BANDS!!!
 



Max. F. tot  (meV/A) = 
[0]; 

-- db['Li.static.1']             | Im-3m |  -3.1414   |  -1.5707   |3.00;3.00;3.00|  27.0  |  35 | 11854,11854,11854  | 2  | 0.000  |   1,10, 10   |  4  | 48| 0.0 |  -0| -3.1  

Database has been successfully updated

In [ ]: