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'