def get_num_valence(self):
"""
Get number of valence electrons by reading POSCAR and POTCAR.
Since POTCAR is large, reading POTCAR may take a while.
"""
#...Read POSCAR file and get number of atoms of each species
try:
self.poscar
except:
self.poscar = poscar.POSCAR()
self.poscar.read(self.path+'/POSCAR')
num_atoms = copy.copy(self.poscar.num_atoms)
#...Read POTCAR file and get number of electrons of each species
try:
self.potcar
except:
self.potcar = potcar.read_POTCAR(self.path+'/POTCAR')
valences = self.potcar['valence']
#...Total num of valence electrons
nel = 0
for i,n in enumerate(num_atoms):
nel += n *valences[i]
return nel
def get_num_valence(self):
"""
Get number of valence electrons by reading POSCAR and POTCAR.
Since POTCAR is large, reading POTCAR may take a while.
"""
#...Read POSCAR file and get number of atoms of each species
try:
self.poscar
except:
self.poscar = poscar.POSCAR()
self.poscar.read(self.path + '/POSCAR')
num_atoms = copy.copy(self.poscar.num_atoms)
#...Read POTCAR file and get number of electrons of each species
try:
self.potcar
except:
self.potcar = potcar.read_POTCAR(self.path + '/POTCAR')
valences = self.potcar['valence']
#...Total num of valence electrons
nel = 0
for i, n in enumerate(num_atoms):
nel += n * valences[i]
return nel
def check_POTCAR():
#=======================================================================
if __name__ == '__main__':
args= docopt(__doc__)
pitch= float(args['-p'])
leven= args['--even']
_spin_polarized= args['--spin-polarize']
_break_symmetry= args['--break-symmetry']
_metal= args['--metal']
poscar_fname= args['POSCAR']
print ' Pitch of k points = {0:5.1f}'.format(pitch)
poscar= poscar.POSCAR()
poscar.read(poscar_fname)
potcar= potcar.read_POTCAR()
species= potcar['species']
encut= max(potcar['encut'])
valences= potcar['valence']
a1= poscar.h[:,0]
a2= poscar.h[:,1]
a3= poscar.h[:,2]
al= poscar.afac
natms= poscar.num_atoms
print " species:",species
print " encut:",encut
print " valences:",valences
print " natms:",natms
ntot= 0
nele= 0
for i in range(len(natms)):
ntot= ntot +natms[i]
nele= nele +natms[i]*int(valences[i])
if _spin_polarized:
nbands= int(nele/2 *1.8)
else:
nbands= int(nele/2 *1.4)
if nbands < 50:
nbands= nele
l1= al *math.sqrt(a1[0]**2 +a1[1]**2 +a1[2]**2)
l2= al *math.sqrt(a2[0]**2 +a2[1]**2 +a2[2]**2)
l3= al *math.sqrt(a3[0]**2 +a3[1]**2 +a3[2]**2)
print ' Length of each axes:'
print ' l1 = {0:10.3f}'.format(l1)
print ' l2 = {0:10.3f}'.format(l2)
print ' l3 = {0:10.3f}'.format(l3)
k1= determine_num_kpoint(l1,pitch,leven)
k2= determine_num_kpoint(l2,pitch,leven)
k3= determine_num_kpoint(l3,pitch,leven)
print ' Number of k-points: {0:2d} {1:2d} {2:2d}'.format(k1,k2,k3)
ndiv= [k1,k2,k3]
write_KPOINTS(_KPOINTS_name,_KPOINTS_type,ndiv)
write_INCAR(_INCAR_name,encut,nbands)
file.close()
if __name__ == '__main__':
args= docopt(__doc__)
pitch= float(args['--pitch'])
dpath= args['--pot-dir']
dpath= os.path.expanduser(dpath)
print ' Pitch of k points = {0:5.1f}'.format(pitch)
posc= poscar.POSCAR()
posc.read()
potc= potcar.read_POTCAR()
species= potc['species']
encut= max(potc['encut'])
valences= potc['valence']
a1= posc.h[:,0]
a2= posc.h[:,1]
a3= posc.h[:,2]
al= posc.afac
cell = [a1*al,a2*al,a3*al]
natms= posc.num_atoms
print " species:",species
print " encut:",encut
print " valences:",valences
print " natms:",natms
ntot= 0
