* 計算例: graphene [#x561467b] ** 入力ファイル [#obf45c46] 0 0 0 0 0 0 6.0000 20.0000 1 2 2 : GMAX, GMAXP, NTYP, NATM, NATM2 191 0 : number of space group, type of bravis lattice 4.45 4.45 20.000 90.0 90.0 120.0 : a, b, c, alpha, beta, gamma 24 24 1 1 1 1 : knx, kny, knz, k-point shift 0 0 : NCORD, NINV, : IWEI, IMDTYP, ITYP 0.6666666666 0.3333333333 0.0000000000 1 1 1 0.3333333333 0.6666666666 0.0000000000 1 1 1 6 0.1500 12.0107 1 1 0.d0 : TYPE 1IATOMN, ALFA, AMION, ILOC, IVAN 0 0 0 0 0 : ICOND 0-MD, 1-CONT.MD, 2-WAVE FN, 3-WAVE FN CONT., iconstpw 0 1 : IPRE, IPRI 200 200 0 3600.00 0 : NMD1, NMD2, iter_last, CPUMAX, ifstop 3 1 : Simple=1, Broyd2=3, Blugel=6, 1:charge, 2:potential mix. 0 20 0.8 : starting mixing, kbxmix, alpha 0.60 0.50 0.60 0.70 1.00 : DTIM1, DTIM2, DTIM3, DTIM4, dtim_last 30.00 2 1 0.10D-08 1.d-06 : DTIO, IMDALG, IEXPL, EDELTA -0.0010 0.10D+02 0 : WIDTH, FORCCR, ISTRESS ggapbe 1 : XCTYPE, nspin 1.00 3 : destm, n_stm 102 : NBZTYP 0-SF, 1-BK, 2-SC, 3-BCC, 4-FCC, 5-DIA, 6-HEX 0 0 0 : NKX, NKY, NKZ 0 0 0 : NKX2, NKY2, NKZ2 8 : NEG 1 : NEXTST(MB) 0 : 0; random numbers, 1; matrix diagon 2 0 0 0(MB) : imsd, i_2lm, i_sd2another, wksz for phase 0 : evaluation of eko difference.0 = no ,1 = yes 0 : npdosao 0 0.0 : SM_N, DOPPING ** 計算結果 [#g1447106] $ grep ETOT nfout_1|grep "[0-9]" ETOT: 1 -5.58714314 0.5587E+01 0.4308E-01 ETOT: 2 -9.24014737 0.3653E+01 0.2322E-01 ETOT: 3 -10.82400163 0.1584E+01 0.1293E-01 ETOT: 4 -11.71324639 0.8892E+00 0.5702E-02 ETOT: 5 -12.10929036 0.3960E+00 0.2814E-02 ETOT: 6 -12.19471985 0.8543E-01 0.3358E-02 ETOT: 7 -12.19733028 0.2610E-02 0.3249E-02 ETOT: 8 -12.19657019 0.7601E-03 0.2855E-02 ETOT: 9 -12.19861225 0.2042E-02 0.5194E-03 ETOT: 10 -12.19863903 0.2678E-04 0.3802E-03 ETOT: 11 -12.19873605 0.9702E-04 0.2334E-03 ETOT: 12 -12.19878516 0.4911E-04 0.1097E-03 ETOT: 13 -12.19879625 0.1109E-04 0.2206E-04 ETOT: 14 -12.19879679 0.5347E-06 0.7946E-05 ETOT: 15 -12.19879691 0.1228E-06 0.3639E-05 ETOT: 16 -12.19879699 0.7568E-07 0.1727E-05 ETOT: 17 -12.19879699 0.3948E-08 0.1112E-05 ETOT: 18 -12.19879699 0.2091E-08 0.1232E-06 ETOT: 19 -12.19879699 0.5624E-10 0.3864E-07 ETOT: 20 -12.19879699 0.1907E-10 0.1352E-07 ETOT: 21 -12.19879699 0.4263E-10 0.5135E-08 ETOT(Q) + SM_energy = -12.1987969912400 9.04532372836560 ** 状態密度 [#r396fa2a] #ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/graph/dos_graphene.png,center,nolink) ※ kメッシュ数を6の倍数にしないとkメッシュがK点を通らずギャップが閉じないことに注意。 ** 格子定数の決定 [#b00ff09f] *** 計算条件 [#x813d6f7] - STATE 5.6.0 - Norm-conserving pseudopotential - energy cutoff: $8^2$ Ry, $20^2$ Ry #ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/graph/energy_gra_pbe.png,center,nolink) #ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/graph/energy_gra_vdw-df.png,center,nolink) #ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/graph/energy_gra_optb86b.png,center,nolink) #ref(http://www-cp.prec.eng.osaka-u.ac.jp/puki_state/graph/energy_gra_rev-vdw-df2.png,center,nolink) ~ ||Bohr単位|Å単位|h |PBE |4.655538364|2.463604984| |vdW-DF1 |4.663851051|2.468003869| |rev-vdW-DF2|4.655149797|2.463399363| |optB86b-vdW|4.653886324|2.462730762| |Expt.||2.46|