#ibest = 17 ###################TEMP ONLY !!!!!!!!!!!!!!!!!!!!! writeEnergiesOszicar(dirsfull) writefermi(dirsfull) #skip so don't have to read it every time writedirnames(dirsfull) writeNkIBZ(dirsfull) #writeNk(dirsfull) writeElConverge(dirsfull) writeElSteps(dirsfull) writeCPUtime(dirsfull) parts = enerparts(dirsfull) dets = getdata(dirsfull,'detL') #supercell volume in terms of unit cell volume dets = [float(dets[i]) for i in range(len(dets))] NkfullBZ = getdata(dirsfull,'detM') #Nk without symmetry reduction lattypes = getdata(dirsfull,'lattype') ms = array(getms(dirsfull),dtype = int) filesstructselect = sorted([f for f in os.listdir(os.getcwd())]) #os.chdir(mainDir) file = open(tempdir+'energies','r') energies = nstrip(file.readlines()) file.close() os.system('mv %s %s' % ('energies', 'energies'+structi)) file = open(tempdir+'efermi','r') efermis = nstrip(file.readlines()) file.close() os.system('mv %s %s' % ('efermi', 'efermi'+structi))
[mmax, ibest] = getibest(dirs) print 'energy of structure 1, multiplier %i, index %i used as ebest' % (mmax, ibest) writeEnergiesOszicar(dirs) # writefermi(dirs) #skip if don't want to read it every time writedirnames(dirs) writeNkIBZ(dirs) #writeNk(dirs) writeElConverge(dirs) writeElSteps(dirs) writeCPUtime(dirs) parts = enerparts(dirs) dets = getdata(dirs,'detL') #supercell volume in terms of unit cell volume dets = [float(dets[i]) for i in range(len(dets))] NkfullBZ = getdata(dirs,'detM') #Nk without symmetry reduction lattypes = getdata(dirs,'lattype') ms = array(getms(dirs),dtype = int) ################# summary ################# outfile = open('vary_n.csv','w') outfile.write('Struct_m,n_mesh,energy,efermi,Natoms,energy/atom,energy err,fermi err,el converged,el steps,NIBZ,cputime(min\n') #os.chdir(mainDir) file = open(maindir+'names','r') names = nstrip(file.readlines()) file.close() file = open(maindir+'energies','r') energies = nstrip(file.readlines()) file.close() file = open(maindir+'efermi','r') efermis = nstrip(file.readlines()) file.close()