## 計算例: graphene †

ウルトラソフト擬ポテンシャルC_pbe1で計算する。

### 入力ファイル †

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 †

\$ 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 †

※ 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 †

#### 計算条件 †

• STATE 5.6.0
• Norm-conserving pseudopotential
• energy cutoff: $$8^2$$ Ry, $$20^2$$ Ry

 Bohr単位 Å単位 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

Last-modified: 2017-11-30 (木) 20:22:39 (688d)