In this example, silicon in the diamond structure (space group number of 227) with the lattice constant of 10.30 Bohr, cutoff energy of 16 Ry (GMAX=4, GMAXP=8), and nonshifted 8 x 8 x 8 k-point, is used as an example of the SCF calculation of solid with the band gap.
0 0 0 0 0 0 : I_CTRL(1:6) (DUMMY) 4.00 8.00 1 2 2 : GMAX, GMAXP, NTYP, NATM, NATM2 227 2 : NUM_SPACE_GROUP TYPE_BRAVIS_LATTICE 10.30 10.30 10.30 90.00 90.00 90.00 : A B C ALPHA BETA GAMMA 08 08 08 1 1 1 : N1 N2 N3 M1 M2 M3 0 0 : NCORD NINV : IWEI IMDTYP ITYP 0.00d0 0.00d0 0.00d0 1 1 1 0.25d0 0.25d0 0.25d0 1 1 1 14 0.50 28.09 6 1 0.2 : TYPE 1IATOMN,ALFA,AMION,ILOC,IVAN 0 0 0 0 0 : ICOND INIPOS INIVEL ININOS INIACC 0 1 : IPRE IPRI 20 20 0 84200.00 0 : NMD1 NMD2 LAST_ITER CPUMAX IFSTOP 6 1 : WAY_MIX MIX_WHAT 0 20 0.60 : ITER_START KBXMIX MIX_ALPHA 0.20 0.30 0.20 0.20 0.20 : DTIM1 DTIM2 DTIM3 DTIM4 DTIM 300.00 4 1 0.50D-09 : DTIO IMDALG IEXPL EDELTA 0.0002 0.50D+03 0 : WIDTH FORCCR ISTRESS ggapbe 1 : XCTYPE KSPIN 2.00 : DESTM 102 : NBZTYP 4 4 4 : DUMMY 4 4 4 : DUMMY 8 : KEG 1 : NEXTST 0 : DUMMY 2 : IMSD 0 : EVALUATE_EKO_DIFF 2 : NPDOSAO 1 2 -15.00 5.00 0.20 501 2.400 0.20 0.20 14 0 0.00 : SM_N DOPPING
#$ -S /bin/sh #$ -cwd #$ -pe fillup 6 #$ -N Si #disable OPENMP parallelism OMP_NUM_THREADS=1 # execuable of the STATE code ln -fs ../../src/STATE # pseudopotential data ln -fs ${HOME}/STATE/gncpp/pot.Si_pbe1 fort.37 # launch STATE mpirun -np $NSLOTS ./STATE < nfinp_1 >nfout_1