Hi Everyone, I've been using a few of the supplied PPs and one kindly suggested/sent to me by Derek/Cyrille. I've used these to try to calculate the bulk modulus. First, I used nspin = 1 and with the latest PP ended with a bulk modulus of 268GPa. I then repeated with noncolin=.true. and lspinorb=.true. and I was expecting a different result, but at the end it gave me 268GPa again. I was just wondering whether I'd missed something in my input script, or whether I'd made any obvious errors?
This is one of my nspin=1 input files: &CONTROL restart_mode='from_scratch', calculation=scf, etot_conv_thr=1.0E-7, forc_conv_thr=1.0D-6, nstep=200, prefix="7ca5bad5d48c", pseudo_dir="/gpfs/bb/bxp912/pseudopotentials/", outdir="/gpfs/bb/bxp912/scratch/", / &SYSTEM ibrav=14, celldm(1)=5.36800113, celldm(2)=1, celldm(3)=1, celldm(4)=0, celldm(5)=0, celldm(6)=0, nat=2, ntyp=1, ecutwfc=600, ecutrho=2400, occupations='smearing', smearing='mv', degauss=0.1, / &ELECTRONS diagonalization='david', mixing_mode='plain', mixing_beta=0.7, conv_thr=1.0D-7, / &IONS ion_dynamics='bfgs', / &CELL cell_dynamics='bfgs', press=0.0, cell_factor=2.0, / ATOMIC_SPECIES Cr 51.9961 Cr.pbe-us_norel_cyrille.UPF ATOMIC_POSITIONS crystal Cr 0.0000000000 0.0000000000 0.0000000000 Cr 0.5000000000 0.5000000000 0.5000000000 K_POINTS automatic 8 8 8 1 1 1 And this is one of my noncolin input files: &CONTROL restart_mode='from_scratch', calculation=scf, etot_conv_thr=1.0E-7, forc_conv_thr=1.0D-6, nstep=200, prefix="c7700ccaacf", pseudo_dir="/gpfs/bb/bxp912/pseudopotentials/", outdir="/gpfs/bb/bxp912/scratch/", / &SYSTEM ibrav=14, celldm(1)=5.4753116928, celldm(2)=1, celldm(3)=1, celldm(4)=0, celldm(5)=0, celldm(6)=0, nat=2, ntyp=1, ecutwfc=400, ecutrho=1200, occupations='smearing', smearing='mv', degauss=0.1, noncolin=.true., lspinorb=.true., starting_magnetization(1)=0.7, starting_magnetization(2)=-0.4, / &ELECTRONS diagonalization='david', mixing_mode='plain', mixing_beta=0.7, conv_thr=1.0D-7, / &IONS ion_dynamics='bfgs', / &CELL cell_dynamics='bfgs', press=0.0, cell_factor=2.0, / ATOMIC_SPECIES Cr 51.9961 Cr.pbe-us_norel_cyrille.UPF ATOMIC_POSITIONS crystal Cr 0.0000000000 0.0000000000 0.0000000000 Cr 0.5000000000 0.5000000000 0.5000000000 K_POINTS automatic 8 8 8 1 1 1 All the best, Ben