def test_kpts(self,kw={}): start,end,step = kw.get('start'),kw.get('end'),kw.get('step') is_login_node,kw = run_vasp.clean_parse(kw,'is_login_node',False) kw.pop('start');kw.pop('end');kw.pop('step') kpts = Kpoints() kpts_list = set() kppa_list = [] for kppa in range(start,end,step): kpts.automatic_density(structure=read_vasp(self.poscar),kppa=kppa) if tuple(kpts.kpts[0]) not in kpts_list: kpts_list.add(tuple(kpts.kpts[0])) kppa_list.append(kppa) idx = 0 for kppa in kppa_list: _kw = kw.copy() if 'style' not in _kw: _kw.update({'kppa':kppa,'style':'auto','job_name':'test_kpts'+str(idx),'NSW':0}) prep_vasp.prep_single_vasp(poscar=self.poscar,kw=_kw) idx += 1 for i in range(idx): run_vasp.run_single_vasp(job_name='test_kpts'+str(i),is_login_node=is_login_node) kpts_res = [] for ii in range(len(kppa_list)): EV = ExtractValue(data_folder='test_kpts'+str(ii)) kpts_res.append([kppa_list[ii],EV.get_energy(),EV.get_cpu_time()]) with open('test_kpts.txt','w') as f: f.writelines('KPTS\tEnergy\tcpu_time\n') for line in kpts_res: f.writelines(str(line[0])+'\t'+str(line[1])+'\t'+str(line[2])+'\n')
def test_encut(self,kw={}): start,end,step = kw.get('start'),kw.get('end'),kw.get('step') is_login_node,kw = run_vasp.clean_parse(kw,'is_login_node',False) kw.pop('start');kw.pop('end');kw.pop('step') _kw = kw.copy() prep_vasp.write_potcar(poscar=self.poscar,kw=_kw) with open('POTCAR') as f: lines = f.readlines() en_line = [i for i in lines if 'ENMAX' in i] enmax = max([float(i.split()[2].replace(';','')) for i in en_line]) remove('POTCAR') idx = 0 for en in np.arange(start*enmax,end*enmax,step): _kw = kw.copy() _kw.update({'ENCUT':int(en),'job_name':'test_encut'+str(idx),'NSW':0}) prep_vasp.prep_single_vasp(poscar=self.poscar,kw=_kw) idx += 1 for i in range(idx): run_vasp.run_single_vasp(job_name='test_encut'+str(i),is_login_node=is_login_node) encut_list = [] encut = np.arange(start*enmax,end*enmax,step) for ii in range(len(encut)): EV = ExtractValue(data_folder='test_encut'+str(ii)) encut_list.append([encut[ii],EV.get_energy(),EV.get_cpu_time()]) with open('test_encut.txt','w') as f: f.writelines('ENMAX\tEnergy\tcpu_time\n') for line in encut_list: f.writelines(str(line[0])+'\t'+str(line[1])+'\t'+str(line[2])+'\n')