Hello all, I have gone through all the archived discussion about cohesive energy calculation.

I am trying to calculate the cohesive energy of Ti which is 4.85eV. But I am getting 5.23 eV which is closer. But I have found from a previous discussion here ( https://www.mail-archive.com/users@lists.quantum-espresso.org/msg11410.html ) <https://www.mail-archive.com/users@lists.quantum-espresso.org/msg11410.html> that, the final magnetization should be 2 Bohr mag/ cell at the end of calculation for Ti and smearing contribution of energy should be 0.0Ry. But I am getting to get 3.83 Bohr mag/cell and a significant smearing contribution = -0.03295688 Ry. Anyone help me to sort this. what should I change in the input? here is my input, &control calculation = 'scf' restart_mode = 'from_scratch' pseudo_dir = '/work/shared/s-tih/pseudo/' prefix = 'Tifree_deg1_50_8k_1' wf_collect = .true. tstress = .true. tprnfor = .true. forc_conv_thr = 1.0d-6 verbosity = 'high' / &system ibrav = 1 celldm(1) = 20 nat = 1 ntyp = 1 ecutwfc = 50 //( I have performed convergence study. But since degauss is reduced to 0.01, i increased ecut) ecutrho = 400 nspin = 2 starting_magnetization(1) = 1 // I think, the final magnetisation should be 2 bohr mag/ cell at the end of calculation. nosym = .true /// I hope this is enough to break the symmetry nbnd = 100 occupations = 'smearing', smearing='mp', degauss=0.01D0 / &electrons diagonalization = 'cg' mixing_beta = 0.7d00 conv_thr = 1.0d-8 // I used even higher convergence since smearing is reduced. / ATOMIC_SPECIES Ti 47.8670 Ti.pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS (crystal) Ti 0.5 0.5 0.5 K_POINTS {automatic} 8 8 5 0 0 0 I don't really know this is the correct way to post a reply. All input is welcome. Thanks & Regards, *------------------------------------------------------------------------------------------------------* Ajmalghan MUTHALI Post doctorate researcher Laboratoire ICB UMR 6303 CNRS-Université de Bourgogne 9 Avenue Alain Savary, BP 47870 F-21078 DIJON Cedex, France Tel: +33-(0)7.69.28.19.91 Email : ajmalghan.muth...@u-bourgogne.fr

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