print "New real lattice"
reallatt = 2 * np.pi**np.linalg.inv(np.transpose(reciplatt))
print reallatt
pos.write_poscar('POSCAR')
# [descriptor, scale, latticevecs, reciplatt, natoms, postype, positions] = km.readposcar('POSCAR0',path) #
# print 'lattice from aconvasp --sprim < POSCAR0 > POSCAR'
## print 'lattice from aconvasp --sprim < POSCAR0 > POSCAR'
# print latticevecs
# print
# print 'reciprocal lattice vectors'
# print reciplatt
# print
# reciplatt = np.array((pos.bvecs[0],pos.bvecs[1],pos.bvecs[2]))
# print reciplatt
## print 'bvecs'
## print pos.bvecs
## print pos.bvecs[1,:]
# [mesh_ns, irrat] = km.svmesh(N,pos.bvecs)
[mesh_ns, irrat] = km.svmesh(N, reciplatt)
km.writekpts_vasp(maindir, dir, 'KPOINTS', mesh_ns) #correct kmesh
print mesh_ns, 's/v method'
# if len(irrat)>0:
# print dir, irrat
print irrat
os.system('rm slurm*')
subprocess.call(['rm', 'vasp.out'])
subprocess.call(['rm', 'OUTCAR'])
# subprocess.call(['sbatch', 'vaspjob'])
os.chdir(maindir)
print 'Done'
if testfile in os.listdir(dir):
# print
print
print dir + '========================='
# mirdir = aflowdir+dir+'/'
path = maindir + dir + '/'
print path
os.chdir(path)
# os.system('cp %sKPOINTS .' % maindir)
# os.system('cp %sINCAR .' % maindir)
# os.system('cp %sPOTCAR .' % maindir)
os.system('cp ../../KPOINTS .') #standard files 2 levels up
os.system('cp ../../INCAR .')
os.system('cp ../../POTCAR .')
if vaspexec == 'vasp533mod':
km.writekpts_vasp(maindir, dir + '/', 'KPOINTS',
Nkppra) #correct 2 lines
nameadd = 'mod'
elif vaspexec == 'vasp533':
nameadd = 'clean'
km.writejobfile(maindir, dir + '/', 'vaspjob', nameadd, vaspexec)
# if len(irrat)>0:
# print dir, irrat
# print irrat
os.system('rm slurm*')
# os.system('cp POSCAR.orig POSCAR') #in case aflow setup went too far.
km.aflow2poscar(path) #generates POSCAR from aflow.in. A
subprocess.call(['rm', 'vasp.out'])
subprocess.call(['rm', 'OUTCAR'])
subprocess.call(['sbatch', 'vaspjob'])
os.chdir(maindir)
#km.checkq('bch') #loops for days
if testfile in os.listdir(dir):
# print
print
print dir + '========================='
# mirdir = aflowdir+dir+'/'
path = maindir+dir+'/'
print path
os.chdir(path)
# os.system('cp %sKPOINTS .' % maindir)
# os.system('cp %sINCAR .' % maindir)
# os.system('cp %sPOTCAR .' % maindir)
os.system('cp ../../KPOINTS .') #standard files 2 levels up
os.system('cp ../../INCAR .')
os.system('cp ../../POTCAR .')
if vaspexec == 'vasp533mod':
km.writekpts_vasp(maindir,dir+'/','KPOINTS',Nkppra) #correct 2 lines
nameadd = 'mod'
elif vaspexec == 'vasp533':
nameadd = 'clean'
km.writejobfile(maindir,dir+'/','vaspjob',nameadd,vaspexec)
# if len(irrat)>0:
# print dir, irrat
# print irrat
os.system('rm slurm*')
# os.system('cp POSCAR.orig POSCAR') #in case aflow setup went too far.
km.aflow2poscar(path) #generates POSCAR from aflow.in. A
subprocess.call(['rm', 'vasp.out'])
subprocess.call(['rm', 'OUTCAR'])
subprocess.call(['sbatch', 'vaspjob'])
os.chdir(maindir)
#km.checkq('bch') #loops for days
print "New real lattice"
reallatt = 2*np.pi**np.linalg.inv(np.transpose(reciplatt))
print reallatt
pos.write_poscar('POSCAR')
# [descriptor, scale, latticevecs, reciplatt, natoms, postype, positions] = km.readposcar('POSCAR0',path) #
# print 'lattice from aconvasp --sprim < POSCAR0 > POSCAR'
## print 'lattice from aconvasp --sprim < POSCAR0 > POSCAR'
# print latticevecs
# print
# print 'reciprocal lattice vectors'
# print reciplatt
# print
# reciplatt = np.array((pos.bvecs[0],pos.bvecs[1],pos.bvecs[2]))
# print reciplatt
## print 'bvecs'
## print pos.bvecs
## print pos.bvecs[1,:]
# [mesh_ns, irrat] = km.svmesh(N,pos.bvecs)
[mesh_ns, irrat] = km.svmesh(N,reciplatt)
km.writekpts_vasp(maindir,dir,'KPOINTS',mesh_ns) #correct kmesh
print mesh_ns, 's/v method'
# if len(irrat)>0:
# print dir, irrat
print irrat
os.system('rm slurm*')
subprocess.call(['rm', 'vasp.out'])
subprocess.call(['rm', 'OUTCAR'])
# subprocess.call(['sbatch', 'vaspjob'])
os.chdir(maindir)
print 'Done'
