* Bader charge analysis [#va4ae2b5]
[[Henkelman Group:http://theory.cm.utexas.edu/henkelman/code/bader/]]が配布しているプログラムを利用してBader電荷の計算を行う。
** グラフェン [#ed3f7d01]
以下ではノルム保存擬ポテンシャルC_pbe6TMを用いる。
*** SCF計算 [#be50a39b]
0 0 0 0 0 0
8.0000 20.0000 1 2 2 : GMAX, GMAXP, NTYP, NATM, NATM2
191 0 : number of space group, type of bravis lattice
4.655538364 4.655538364 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
101 : 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
*** 実空間の電荷密度 [#u873fbb8]
icond=9として再計算して実空間の電荷密度nfchgt_r.dataを作成する。
*** Gaussian cube fileの作成 [#a3d3331c]
/home/hamada/STATE/tools/ChargeUtil/chg2cubeを用いて電荷密度をGaussian cube形式に変換する。
$ chg2cube
Enter the name of the STATE input file> your_input_file_name
Enter the name of the charge density file> nfchgt_r.data
Enter the prefix for output file(s)> charge
reading nfchgt_r.data...done.
# of data in nfchgt_r.data : 1
data #1 : ispin : 1 : ilevel: 1
Creating charge.cube...done.
Program successfully ended
*** Bader電荷の計算 [#i8ab8f23]
$ bader charge.cube
GRID BASED BADER ANALYSIS (Version 0.95a 02/26/16)
OPEN ... charge.cube
GAUSSIAN-STYLE INPUT FILE
FFT-grid: 30 x 30 x 128
CLOSE ... charge.cube
RUN TIME: 0.03 SECONDS
CALCULATING BADER CHARGE DISTRIBUTION
0 10 25 50 75 100
PERCENT DONE: **********************
REFINING AUTOMATICALLY
ITERATION: 1
EDGE POINTS: 23177
REASSIGNED POINTS: 969
ITERATION: 2
CHECKED POINTS: 9850
REASSIGNED POINTS: 0
RUN TIME: 0.15 SECONDS
CALCULATING MINIMUM DISTANCES TO ATOMS
0 10 25 50 75 100
PERCENT DONE: **********************
RUN TIME: 0.01 SECONDS
WRITING BADER ATOMIC CHARGES TO ACF.dat
WRITING BADER VOLUME CHARGES TO BCF.dat
NUMBER OF BADER MAXIMA FOUND: 6
SIGNIFICANT MAXIMA FOUND: 6
VACUUM CHARGE: 0.0205
NUMBER OF ELECTRONS: 8.00003
$ cat ACF.dat
# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 2.3277690 1.3439380 0.0000000 3.9020033 1.0751426 65.2790699
2 0.0000000 2.6878760 0.0000000 4.0774900 1.2120244 69.3785643
--------------------------------------------------------------------------------
VACUUM CHARGE: 0.0205
VACUUM VOLUME: 240.7492
NUMBER OF ELECTRONS: 8.0000
CHARGEに各原子の電荷が表示される。単位胞内の２つの炭素原子は等価なのに電荷に偏りが生じているのは、電荷密度のグリッドが粗いためと考えられる。
*** カットオフ依存性 [#g65fcc10]
エネルギーカットオフを増加させて（電荷密度のグリッドを細かくして）電荷分布の収束性を調べる。
|gmaxp |CENTER: 20|CENTER: 30|CENTER: 40|CENTER: 50|CENTER: 60|CENTER: 70|CENTER: 80|CENTER: 90|CENTER: 100|h
|grid-X|CENTER: 30|CENTER: 48|CENTER: 60|CENTER: 80|CENTER: 90|CENTER: 108|CENTER:120|CENTER:144|CENTER:150|
|grid-Y|CENTER: 30|CENTER: 48|CENTER: 60|CENTER: 80|CENTER: 90|CENTER: 108|CENTER:120|CENTER:144|CENTER:150|
|grid-Y|CENTER:128|CENTER:192|CENTER:256|CENTER:320|CENTER:384|CENTER: 450|CENTER:512|CENTER:576|CENTER:640|
|炭素原子1の電荷|3.902|3.934|3.945|3.956|3.960|3.965|3.967|3.971|3.972|
|炭素原子2の電荷|4.077|4.044|4.034|4.022|4.019|4.014|4.011|4.008|4.007|
|電荷の偏り|0.175|0.110|0.088|0.066|0.059|0.049|0.044|0.037|0.035|
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