Hi everybody I want to calculate the cohesive energy of Titanium for that i need to calculate the energy of an isolated atom previously in the forum somebody has suggested me to do spin polarisation calculation for the isolated atom. I have written an input file accordingly some one can see and tell me if my input script is true. I have read the forum archives on this topic but they are not exactly answering my question. Can somebody please help me. * Input file for isolated atom *
&control calculation = 'scf', restart_mode='from_scratch', outdir='/home/sai/temp', prefix='titanium' pseudo_dir='/home/sai/softwares/espresso-4.0.1/pseudo/', tstress = .TRUE., tprnfor = .TRUE., / &system ibrav=1 celldm(1)=20, nat=1, ntyp=1 ecutwfc=25, ecutrho=250, occupations='smearing', smearing='mv', degauss=0.010000 nspin=2 starting_magnetization(1)=0.2 / &electrons conv_thr=1.D-8, diagonalization='david', mixing_mode='plain', mixing_beta= 0.7, / ATOMIC_SPECIES Ti 47.867 Ti.pbe-sp-van_ak.UPF ATOMIC_POSITIONS (crystal) Ti 0.00000000 0.00000000 0.00000000 K_POINTS GAMMA -- U.Saibabu PhD student, Deformation mechanisms modeling group, Materials engineering department, IISc Bangalore, India. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090911/2fcb49ec/attachment.htm
