A. SCF run and bandstructure calculation # Silicon scf run with si.scf.in &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , wf_collect = .false. , outdir = '/home/jyhuang/WS_QE/scratch/' , wfcdir = '/home/jyhuang/WS_QE/scratch/' , pseudo_dir = '/home/jyhuang/WS_QE/pseudo/' , prefix = 'Si' , / &SYSTEM ibrav = 2, celldm(1) = 10.7, nat = 2, ntyp = 1, ecutwfc = 32.0 , ecutrho = 320. , / &ELECTRONS / ATOMIC_SPECIES Si 28.08600 Si.vbc.UPF ATOMIC_POSITIONS alat Si 0.000000000 0.000000000 0.000000000 Si 0.250000000 0.250000000 0.250000000 K_POINTS automatic 4 4 4 1 1 1 mpirun --mca btl_tcp_if_include "eth0,10.42.0.0/10" -H dell-m4800 -np 4 --map-by core /opt/QE520_omp/pw.x si.scf.dell-m4800.out (4 mpi processes, 2 threads-per mpi process, effective 8 cores) --> PWSCF : 0.43s CPU 0.25s WALL This run was terminated on: 9:43:43 15Sep2015 mpirun --mca btl_tcp_if_include "eth0,10.42.0.0/10" -H dell-t7500 -np 6 --map-by core /opt/QE520_omp/pw.x si.scf.dell-t7500.out (6 mpi processes, 1 thread-per mpi process, effective 6 cores) --> PWSCF : 0.29s CPU 0.38s WALL This run was terminated on: 9:41: 4 15Sep2015 mpirun --mca btl_tcp_if_include "eth0,10.42.0.0/10" -H dell-m4800,dell-t7500 -np 5 --map-by core /opt/QE520_omp/pw.x si.scf.out (5 mpi processes, 2 threads-per mpi process, effective 10 cores) --> PWSCF : 3.08s CPU 2.86s WALL This run was terminated on: 10:14:22 15Sep2015 ls /home/jyhuang/WS_QE/scratch/ -> Si.save Si.wfc1 Si.wfc2 Si.wfc3 Si.wfc4 # Check final total energy grep ! si.scf.out | awk '{print $5}' -> -15.83708499 Ry B. NSCF run # Silicon nscf run with si.nscf.in &CONTROL calculation = 'nscf' , restart_mode = 'from_scratch' , wf_collect = .false. , outdir = '/home/jyhuang/WS_QE/scratch/' , wfcdir = '/home/jyhuang/WS_QE/scratch/' , pseudo_dir = '/opt/QE512_ompi/pseudo/' , prefix = 'Si' , / &SYSTEM ibrav = 2, celldm(1) = 10.7, nat = 2, ntyp = 1, ecutwfc = 32. , ecutrho = 320. , nbnd = 8, exxdiv_treatment = 'gygi-baldereschi' , / &ELECTRONS / ATOMIC_SPECIES Si 28.00000 Si.vbc.UPF ATOMIC_POSITIONS crystal Si 0.000000000 0.000000000 0.000000000 Si 0.250000000 0.250000000 0.250000000 K_POINTS 3 0.000000000 0.000000000 0.000000000 1.000000000 1.000000000 0.000000000 0.000000000 2.000000000 0.500000000 0.500000000 0.500000000 3.000000000 mpirun -np 4 --bind-to core /opt/QE520_omp/pw.x si.nscf.out --> PWSCF : 0.25s CPU 0.18s WALL C. Nscf bandstructure calculation si.bands.in mpirun -np 4 --bind-to core /opt/QE520_omp/pw.x si.bands.out # collect the band results for plotting mpirun -np 4 --bind-to core /opt/QE520_omp/bands.x < bands.in > bands.out # verify the content of file bands.out and band.dat, notice the value of the valence band maximum at Γ cat band.dat | grep "0.000000 0.000000 0.000000" -A 1 # Prepare the bandstructure plot in .xmgr .ps /opt/QE520_omp/plotband.x input file > band.dat Range: -5.6680 16.4950eV Emin, Emax > -6.0 10. output file (xmgr) > si.bands.xmgr output file (ps) > si.bands.ps Efermi > 6.337 deltaE, reference E (for tics) 1.0, 6.337 xmgrace si.bands.xmgr # Edit file si.pp rho.in to define outdir and then run the postprocessing code (pp.x) to extract the charge density (plotnum=0) /opt/QE520_omp/pp.x < si.pp_rho.in # run plotrho.x produce the charge density plot on the (110) plane /opt/QE520_omp/plotrho.x input file > Si.rho.dat output file > Si.rho.ps Logarithmic scale (y/n)? > n min, max, # of levels > 0 0.09 6 D. Convergence test # SCF convergence w.r.t. Ecut (kinetic energy cutoff) bash run_si_Ecut_test.sh xmgrace si.etot_vs_ecut # SCF convergence w.r.t. k-points bash run_si_eos.sh xmgrace si.etot_vs_alat