* Hydrogen terminated Au(111) surface [#a734259b] This tutorial explains how to analyze the electronic structure of a surface by using Au(111) slab with the bottom surface terminated by hydrogen. ** SCF calculation [#tb8cd26e] To obtain the self-consistent charge density, electronic optimization is performed. - Input file (nfinp_scf) 0 0 0 0 0 0 : I_CTROL (DUMMY) 6.00 20.00 2 6 6 : GMAX GMAXP NTYP NATM NATM2 1 0 : NUM_SPAC_GROUP BRAVIS_LATTICE_TYPE Cartesian 5.498778336527 0.000000000000 0.000000000000 -2.749389168264 4.762081729212 0.000000000000 0.000000000000 0.000000000000 85.304940510023 12 12 1 1 1 1 : NK1 NK2 NK3 MK1 MK2 MK3 1 0 : NCORD NINV : IWEI IMDTYP ITYP 0.000000000000 0.000000000000 8.979467422108 1 0 1 0.000000000000 3.174721152808 4.489733711054 1 0 1 0.000000000000 -3.174721152808 0.000000000000 1 0 1 0.000000000000 0.000000000000 -4.489733711054 1 0 1 0.000000000000 3.174721152808 -8.979467422108 1 0 1 0.000000026956 -3.174721183174 -10.610158124432 1 1 2 79.00 0.50 12.0107 1 1 0.0 : IATOMN ALFA AMION ILOC IVAN ZETA1 1.00 0.50 12.0107 1 1 0.0 : IATOMN ALFA AMION ILOC IVAN ZETA1 0 0 0 0 0 : ICOND INIPOS INIVEL ININOS INIACC 0 1 : IPRE IPRI 200 200 0 80000.00 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 200.00 2 1 1.0D-12 : DTIO IMDALG IEXPL EDELTA -0.0010 1.00D-03 0 : WIDTH FORCCR ISTRESS rev-vdW-DF2 1 : XCTYPE KSPIN 2.00 : DESTM 101 : NBZTYP 4 4 4 : DUMMY 4 4 4 : DUMMY 48 : KEG 1 : NEXTST 0 : DUMMY 2 : IMSD 0 : EVALUATE_EKO_DIFF 0 : NPDOSAO 0 0.000 : SM_N DOPING - Execution mpirun -np 24 < nfinp_scf > nfout_scf ** PDOS (AOLDOS) calculation [#jb76cbfe] Then densities of state projected onto the atomic orbitals (PDOS/AOLDOS) are calculated by using the following input file: - Input file (nfinp_aoldos) 0 0 0 0 0 0 : I_CTROL (DUMMY) 6.00 20.00 2 6 6 : GMAX GMAXP NTYP NATM NATM2 1 0 : NUM_SPAC_GROUP BRAVIS_LATTICE_TYPE Cartesian 5.498778336527 0.000000000000 0.000000000000 -2.749389168264 4.762081729212 0.000000000000 0.000000000000 0.000000000000 85.304940510023 12 12 1 1 1 1 : NK1 NK2 NK3 MK1 MK2 MK3 1 0 : NCORD NINV : IWEI IMDTYP ITYP 0.000000000000 0.000000000000 8.979467422108 1 0 1 0.000000000000 3.174721152808 4.489733711054 1 0 1 0.000000000000 -3.174721152808 0.000000000000 1 0 1 0.000000000000 0.000000000000 -4.489733711054 1 0 1 0.000000000000 3.174721152808 -8.979467422108 1 0 1 0.000000026956 -3.174721183174 -10.610158124432 1 1 2 79.00 0.50 12.0107 1 1 0.0 : IATOMN ALFA AMION ILOC IVAN ZETA1 1.00 0.50 12.0107 1 1 0.0 : IATOMN ALFA AMION ILOC IVAN ZETA1 14 0 0 0 0 : ICOND INIPOS INIVEL ININOS INIACC 0 1 : IPRE IPRI 200 200 0 80000.00 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 200.00 2 1 1.0D-12 : DTIO IMDALG IEXPL EDELTA -0.0010 1.00D-03 0 : WIDTH FORCCR ISTRESS rev-vdW-DF2 1 : XCTYPE KSPIN 2.00 : DESTM 101 : NBZTYP 4 4 4 : DUMMY 4 4 4 : DUMMY 48 : KEG 1 : NEXTST 0 : DUMMY 2 : IMSD 0 : EVALUATE_EKO_DIFF 6 : NPDOSAO 1 2 3 4 5 6 -15.00 5.00 0.20 501 : EPDOS(1) EPDOS(2) EPDOS(3) NPDOSE 2.2 0.3 : RAD WIDTH FOR TYPE 1 0.7 0.3 : RAD WIDTH FOR TYPE 2 0.2 12 : DR NR 0 0.000 : SM_N DOPING Here to calculate PDOS/AOLDOS by a postprocess, ICOND is set to 14 14 0 0 0 0 : ICOND INIPOS INIVEL ININOS INIACC NPDOSAO (Number of Atomic orbitals for PDOS) > 0 6 : NPDOSAO followed by the atomic indices for which PDOS are calculated 1 2 3 4 5 6 Then minimum energy (EPDOS(1)), maximum energy (EPDOS(2)), width for Gaussian broadening (EPDOS(3)) (in eV), and energy mesh -15.00 5.00 0.20 501 : EPDOS(1) EPDOS(2) EPDOS(3) NPDOSE Cutoff radii (RAD) for the atomic orbitals and smearing width (WIDTH) in the Bohr radius 2.2 0.3 : RAD WIDTH FOR TYPE 1 0.7 0.3 : RAD WIDTH FOR TYPE 2 Width (DR) and number of grids (NR) for the radial integration 0.2 12 : DR NR Note that EPSDOS(3) is used only when &OTHERS GAUSSDOS &END is written in the input file for the calculation of density of states with the Gaussian smearing. - Execution mpirun -np 24 < nfinp_aoldos > nfout_aoldos - Analysis PDOS/AOLDOS is printed by the keyword "AO_LDOS" in the output file as AO_LDOS: atm spn energy s px py pz dzz dxx-yy dxy dyz dzx s+p+d eg t2g AO_LDOS: 1 1 -15.00 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 AO_LDOS: 1 1 -14.96 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 AO_LDOS: 1 1 -14.92 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 ... PDOS/AOLDOS can be extracted by using the state2pdos.pl script as state2pdos.pl nfout_aoldos then the following messages are printed make dos data file :: 0001 make dos data file :: 0002 make dos data file :: 0003 make dos data file :: 0004 make dos data file :: 0005 make dos data file :: 0006 meaning that the dos data are printed to files 0001, 0002, ... 0006. The data are given in the above files in the following order (column-wise): Energy s px py pz dzz dxx-yy dxy dyz dzx s p d Finally plot the data using for e.g., gnuplot or xmgrace. Alternatively, you can perform SCF and AOLDOS calculation in the same run, simply setting NPDOSAO > 0 and other AOLDOS related parameters in the SCF calculations by using the following input file (nfinp_scf+aoldos) 0 0 0 0 0 0 : I_CTROL (DUMMY) 6.00 20.00 2 6 6 : GMAX GMAXP NTYP NATM NATM2 1 0 : NUM_SPAC_GROUP BRAVIS_LATTICE_TYPE Cartesian 5.498778336527 0.000000000000 0.000000000000 -2.749389168264 4.762081729212 0.000000000000 0.000000000000 0.000000000000 85.304940510023 12 12 1 1 1 1 : NK1 NK2 NK3 MK1 MK2 MK3 1 0 : NCORD NINV : IWEI IMDTYP ITYP 0.000000000000 0.000000000000 8.979467422108 1 0 1 0.000000000000 3.174721152808 4.489733711054 1 0 1 0.000000000000 -3.174721152808 0.000000000000 1 0 1 0.000000000000 0.000000000000 -4.489733711054 1 0 1 0.000000000000 3.174721152808 -8.979467422108 1 0 1 0.000000026956 -3.174721183174 -10.610158124432 1 1 2 79.00 0.50 12.0107 1 1 0.0 : IATOMN ALFA AMION ILOC IVAN ZETA1 1.00 0.50 12.0107 1 1 0.0 : IATOMN ALFA AMION ILOC IVAN ZETA1 0 0 0 0 0 : ICOND INIPOS INIVEL ININOS INIACC 0 1 : IPRE IPRI 200 200 0 80000.00 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 200.00 2 1 1.0D-12 : DTIO IMDALG IEXPL EDELTA -0.0010 1.00D-03 0 : WIDTH FORCCR ISTRESS rev-vdW-DF2 1 : XCTYPE KSPIN 2.00 : DESTM 101 : NBZTYP 4 4 4 : DUMMY 4 4 4 : DUMMY 48 : KEG 1 : NEXTST 0 : DUMMY 2 : IMSD 0 : EVALUATE_EKO_DIFF 6 : NPDOSAO 1 2 3 4 5 6 -15.00 5.00 0.20 501 : EPDOS(1) EPDOS(2) EPDOS(3) NPDOSE 2.2 0.3 : RAD WIDTH FOR TYPE 1 0.7 0.3 : RAD WIDTH FOR TYPE 2 0.2 12 : DR NR 0 0.000 : SM_N DOPING