6.2 Explanation of outline of screen file

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****                                                                ****
****  AB-INITIO MOLECULAR DYNAMICS:  CAR-PARRINELLO VANDERBILT BHS  ****
****           PROGRAM VERSION    17.0.1                            ****
****           LAST MIDIFICATION   7 -  8 - 1998                    ****
****                                                                ****
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Display of Program Name, Version and Last Update Date

プログラム名、バージョン、最終更新日の表示

 NBEG= -1 NOMORE=    120    IPRINT= 120
 READS FROM 90 WRITES ON 91
 TIME STEP =   10.0000

Time Step Size of MD

MDの時間刻み

 PARAMETERS FOR ELECTRON DYNAMICS:
 EMASS=     700.00  EMAEC=       3.00RY
 ORTHOG. WITH LAGRANGE MULTIPLIERS: EPS=  0.10E-07 MAXIT=400 JORTHO= 0
 VERLET ALGORITHM FOR ELECTRON DYNAMICS
 WITH FRICTION FRICE =  0.1000 , GREASE =  1.0000

 IONS ARE NOT ALLOWED TO MOVE

  THE WAVE FUNCTION HAS REAL NUMBERS ON THE REAL SPACE GRID.
  INIT1:  TODD = F
  INIT1:  TBUFF IPRSTA F  1

    IPRSTA = 0   MINIMUM OUTPUT 
    IPRSTA = 1   STANDARD 
    IPRSTA = 2   MORE (OK FOR MD) 
    IPRSTA = 3   EVEN MORE (NOT FOR MD) 
    IPRSTA = 4   EVEN MORE (NOT FOR MD) 
    IPRSTA = 5   ALL

    
  GC PERDEW-WANG 91 EXCAHNGE-CORRELATION IS USED

Types of Exchange-Correlation Potential

交換相関ポテンシャルの種類

  ICNST,JCNST=0  0
  INIT1:  FSUM = 12.00000000000000

 GGEN: UNIT VECTORS OF FULL SIMULATION CELL
 IN REAL SPACE:                         IN RECIPROCAL SPACE:
   20.0000    0.0000    0.0000              1.0000    0.0000    0.0000
    0.0000   20.0000    0.0000              0.0000    1.0000    0.0000
    0.0000    0.0000   20.0000              0.0000    0.0000    1.0000

Cell Vectors of the Calculation Cell

計算セルのセルベクトル

 GGEN: UNIT SPACING OF RECIPROCAL CRYSTAL PLANES :
 DLT1 =  1.000000 DLT2 =  1.000000 DLT3 =  1.000000

 GGEN: MIN NR1 =  78 MIN NR2 =  78 MIN NR3 =  78
 GGEN: MIN NR1S=  64 MIN NR2S=  64 MIN NR3S=  64

Lower Limit of the FFT-Mesh Step Size at the Specified Plane-Wave Energy Cutoff

指定されている平面波のカットオフエネルギーでのFFTメッシュ刻み数の下限

 GGEN:  # OF G VECTORS < GCUT   NG= 124025 < NGX  = 270001
 GGEN:  # OF G VECTORS < GCUTS NGS=  67522 < NGSX =  90001
 GGEN:  # OF G VECTORS < GCUTW NGWH=  8440 < NGWHX=  10251
 GGEN:  # OF G SHELLS  < GCUT  NGL=   1269 < NGLX =   3001
 GGEN:  # OF G SHELLS  < GCUT  NGSL=    847 < NGLX =   3001
 GGEN:  # OF G SHELLS  < GCUT  NGWL=    213 < NGLX =   3001

Upper Limit and Used value of the Used Array Parameter
(If smaller NGWHX is able to be used, the memory usage is efficiently reduced.)

使用されている配列パラメーターの上限と使用値

(NGWHXを小さくできるようであれば、必要メモリを効率よく抑えることができる。)

 
 GAMMA POINT SAMPLING IS ADOPTED(JKSMP=0). 
 GGEN:  # OF G VECTORS < GCUTW NGW=   8440 < NGWX =  10251

 
 INIT1: SIMULATION CELL SPACING :
 DLT1R =   20.0000 DLT2R =   20.0000 DLT3R =   20.0000

Face-to-Face Distance of the Face which Shapes Calculation Cell

計算セルを作る面の面間距離

 
 INIT1: LITTLE BOX SPACING :
 DLT1RL =    2.9630 DLT2RL =    2.9630 DLT3RL =    2.9630
 INIT1: POSSIBLE MAXIMUM RCUT OF PP :
 RCUT1 =    1.4678 RCUT2 =    1.4678 RCUT3 =    1.4678

Face to Face Distance of the Face which Shapes BOX and the Largest Cutoff Radius which is Able to be Used in PP
(The atomic sphere which is assumed by PP is needed fitting into BOX.)

BOXを作る面の面間距離とPPで使用可能な最大のカットオフ半径

(BOXに、PPで仮定される原子球が納まるようにする必要がある。)

 GGENB: UNIT VECTORS OF BOX CELL
 IN REAL SPACE:                         IN RECIPROCAL SPACE:
    2.9630    0.0000    0.0000              1.0000    0.0000    0.0000
    0.0000    2.9630    0.0000              0.0000    1.0000    0.0000
    0.0000    0.0000    2.9630              0.0000    0.0000    1.0000

Cell Vectors of BOX

BOXのセルベクトル

 
 GGENB: # OF GB VECTORS < GCUTB NGB =    400 < NGBX  =   5001
 GGENB: # OF GB SHELLS  < GCUTB NGLB=     29 < NGLBX =   3001

Initialization

 IBRAV=  1 ALAT= 20.000 OMEGA= 8000.0000
 GCUT=1519.82    GCUTS=1013.21 GCUTW= 253.30
 K-POINTS: NKPT=   1

Type of Cell Lattice, Cell Size of the a-Axis (a.u.), Volume of Cell (a.u.)
Proportion of Energy Cutoff $(G_{max}^{2}/2)$ to $(2\pi/a)^{2}$
Number of k-Point Sampling

セル格子の型、a軸方向のセルサイズ(a.u.)、セル体積(a.u.)

カットオフエネルギー $(G_{max}^{2}/2)$と$(2\pi/a)^{2}$との比

k点サンプリングの数

 
 ALATB=  2.962963 OMEGAB=   26.0123
 MESHES:
  DENSE GRID: NR1 =   108  NR2 =   108  NR3 =   108
 SPARSE GRID: NR1S=    72  NR2S=    72  NR3S=    72
    BOX GRID: NR1B=    16  NR2B=    16  NR3B=    16

Cell Size of BOX (a.u.), Volume of BOX (a.u.)
Number of Used FFT-Mesh step

BOXのセルサイズ(a.u.)、BOXの体積(a.u.)、

使用しているFFTメッシュの刻み数

 
 EXPLICIT CALCULATION OF XC

 
 ECUTW=   25.0 RYD    ECUTS=  100.0 RYD    ECUT=  150.0 RYD

Energy Cutoff

カットオフエネルギー

 
 # OF ELECTRONS=   12 # OF STATES=   24 BACKGROUND CHARGE  0.00

Electron Number, Number of Cohn-Sham Orbitals,
Ionized Charge Number of Which is Displayed in the Form of the Ratio to the Absolute Value

電子数、コーン&シャム軌道数、

イオン化の電荷数(電子電荷の絶対値との比で表示)

 
 NSPIN= 2      NUP=   12      NDOWN=   12
 OCCUPATION NUMBERS UP:
 1.0 1.0 1.0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0
 OCCUPATION NUMBERS DOWN:
 1.0 1.0 1.0 1.0 1.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0

Handling of Spins, Electron Number of Spin-UP, Electron number of Spin-Down
Default Value of Orbital Occupation Number (When NBEG=0,1, This Parameter is Not Used)

スピンの取り扱い、アップスピンの電子数、ダウンスピンの電子数

軌道占有数の初期値(NBEG=0,1のときは、これは使われない。)

 # OF ATOMIC SPECIES    1
 IS=  1
  NA=   2  ZVAL=   6  ATOMIC MASS= 16.00 GAUSSIAN RCMAX=  1.00 RATS=  1.30
 ATOMIC COORDINATES:
       9.32   9.32   9.32      10.68  10.68  10.68

Atomic Species
Electronic Number, Atomic Mass, Radius Step for Clouding Ionic Charge (a.u.), Atomic Radius
Atomic Cootdinates

原子の種類

価電子数、原子質量、イオン電荷をぼかす半径幅(a.u.)、原子球の半径を指定、

原子の座標(a.u.)

  OUT FROM INIT1
 READING PPOT FOR SPECIES IS = 1
 FROM FILE 14
 ***ERROR READING PSEUDOPOTENTIAL FILE
 FILE DOES NOT CONTAIN VERSION NUMBER
 TAKING CORRECTIVE ACTION - WILL ASSUME:
PSEUDOPOTENTIAL PROGRAM VERSION  1.1.0   DATE:  0 -  0 -    0

    ============================================================
    |  PSEUDOPOTENTIAL REPORT: VERSION  1.1.0 DATE  0- 0-   0  |
    ------------------------------------------------------------
    |                         GC PERDEW-WANG 91 EXCHANGE-CORR  |
    |  Z =   8.    ZVAL =   6.    EXFACT =  -6.00000           |
    |                            ETOT  = -31.64501             |
    |  INDEX    ORBITAL      OCCUPATION    ENERGY              |
    |    1        200           2.00       -1.76               |
    |    2        210           4.00       -0.67               |
    |  KEYPS = 3     IFPCOR = 0     RINNER =    0.0000         |
    |    NEW GENERATION SCHEME:                                |
    |    NBETA =  4     KKBETA =  241     RCLOC =    0.9000    |
    |    IBETA    L     EPSILON   RCUT                         |
    |      1       0      -1.76   1.30                         |
    |      2       0      -0.67   1.30                         |
    |      3       1      -1.76   1.30                         |
    |      4       1      -0.67   1.30                         |
    |  ALL ELECTRON CALCULATION USED SCHROEDINGER EQUATION     |
    |         **********HERMAN SKILLMAN MESH**********         |
    ============================================================

Reading of PP and Profiling of Potential

擬ポテンシャルの読み込みとポテンシャルのプロファイル

  AAINIT:  LLI LL 2  3
 
   NLINIT:  NH(IS) = 8
   1  INDV=  1   ANG. MOM=  0
   2  INDV=  2   ANG. MOM=  0
   3  INDV=  3   ANG. MOM=  1
   4  INDV=  3   ANG. MOM=  1
   5  INDV=  3   ANG. MOM=  1
   6  INDV=  4   ANG. MOM=  1
   7  INDV=  4   ANG. MOM=  1
   8  INDV=  4   ANG. MOM=  1

Number of Atomic Orbital $\beta$ function and Azimuthal quantum Number
(Beginning at the Top, $s,s,p_{x},p_{y},p_{z},p_{x},p_{y},p_{z}$)

原子軌道β関数の数と軌道量子数

(上から順に、 $s,s,p_{x},p_{y},p_{z},p_{x},p_{y},p_{z}$)

   QRADB  
  NLINIT  NH(IS),LVAL,NGLB,IS,KKBETA,LQX = 8  2  29  1  241  3
   QQ  
   BETA

              DION(INDV,INDV) 
   0.1901  -0.3298   0.0000   0.0000
  -0.3298  -0.3270   0.0000   0.0000
   0.0000   0.0000   5.2003 -39.2329
   0.0000   0.0000 -39.2329 279.1049

              QQ(INDV,INDV) 
  -0.2755  -0.1532   0.0000   0.0000
  -0.1532  -0.1189   0.0000   0.0000
   0.0000   0.0000   1.5339  -7.9584
   0.0000   0.0000  -7.9584  39.9768

 NLIN:  # OF NHSA,NHSAVB =     16     16 < NHSAX =     16

Number of Matrices $Q_{snm}$ and $D_{snm}^{(0)}$ which are Needed in the Plane-Wave Calculation

平面波計算に必要な$Q_{snm}$,$D_{snm}^{(0)}$行列の値

  OUT FROM NLINIT
  ## READING FROM FILE  90 ONLY CM  ## 
  THE VERSION NUMBER OF THE INPUT FILE 17.0.1   DATE:  7 -  8 - 1998

  CHECK 120  8440  24  2
  CHECK 0  1
  READ NDR

  FORMF: ESELF=  28.72384
  FORMF:     VPS(G=0)=  -0.0016199     RHOPS(G=0)=  -0.0007500
  FORMF: SUM_G VPS(G)=  -1.8351453 SUM_G RHOPS(G)=  -0.5391364

Calculation Result which is Associated with the Form Factor of PP

擬ポテンシャルの形状因子に関する計算結果

 RHOSPN: SPIN MOMENT OF EACH ATOM IS=  1
  4.6619  0.7998     4.6619  0.7998

Electron Number and Magnetic Moment in the Atomic Sphere

原子球内の電子数と磁気モーメント

 SUBROUTINE RHOOFR: TOTAL INTEGRATED ELECTRONIC DENSITY(UP&DOWN)
 IN G-SPACE =  6.996938    4.996399     IN R-SPACE =  6.996938    4.996399
 SUBROUTINE RHOOFR: TOTAL INTEGRATED ABSOLUTE ELECTRONIC SPIN DENSITY
 IN R-SPACE =  2.052144
  OUT FROM RHOOFR

Electron Number of Spin-Up and Spin-Down
(Values calculated by array in real space and reciprocal lattice space.)
The Value Calculated After Obtaining the Absolute Value of the Magnetic Moment at FFT Lattice point in Real space
(However, because the calculation code start to calculate without orthonomalization in the first step of NBEG=1, in other words, the calculation before performing the first step, this electron number has the potential to be inconsistent with given occupation number, but normal value should be obtained in the first step.)

アップスピンの電子数とダウンスピンの電子数
(実空間の配列から計算したものと逆格子空間のデータから計算したもの)

実空間のFFT格子点で磁気モーメントの絶対値を取ってから積分したもの。
(ただし、NBEG=-1のときの最初のステップ(1ステップ目に入る前の計算)では、 波動関数を規格直交化せずに計算を始めるために、 ここの電子数値が、与えた占有数とは、矛盾する結果になる可能性があるが、 1ステップ目の出力(次に出る電子数の出力)では、正常な値になっている はずである。)

                TOTAL ENERGY =       -31.94640150 A.U.
              KINETIC ENERGY =        14.72408621 A.U.
        ELECTROSTATIC ENERGY =       -28.38734696 A.U.
                         ESR =         0.27877971 A.U.
                       ESELF =        28.72384419 A.U.
      PSEUDOPOTENTIAL ENERGY =       -13.61434088 A.U.
  N-L PSEUDOPOTENTIAL ENERGY =         2.15488032 A.U.
 EXCHANGE-CORRELATION ENERGY =        -6.82368018 A.U.
           AVERAGE POTENTIAL =        -0.01547447 A.U.
             ENTROPIC ENERGY =         0.00000000 A.U.

Total Energy and Its Breakdown

全エネルギーとその内訳

  OUT FROM VOFRHO
  OUT FROM NEWD
  OUT FROM DFORCE
  OUT FROM NLFQ
  OUT FROM CALPHI
  OUT FROM NLFL
  OUT FROM UPDATC
  OUT FROM CALBEC
  NOMORE=120

 RHOSPN: SPIN MOMENT OF EACH ATOM IS=  1
  4.6628  0.7995     4.6628  0.7995

 SUBROUTINE RHOOFR: TOTAL INTEGRATED ELECTRONIC DENSITY(UP&DOWN)
 IN G-SPACE =  7.000000    5.000000     IN R-SPACE =  7.000000    5.000000
 SUBROUTINE RHOOFR: TOTAL INTEGRATED ABSOLUTE ELECTRONIC SPIN DENSITY
 IN R-SPACE =  2.051748

               TOTAL ENERGY =       -31.94865865 A.U.
              KINETIC ENERGY =        14.72771554 A.U.
        ELECTROSTATIC ENERGY =       -28.38681051 A.U.
                         ESR =         0.27877971 A.U.
                       ESELF =        28.72384419 A.U.
      PSEUDOPOTENTIAL ENERGY =       -13.61806074 A.U.
  N-L PSEUDOPOTENTIAL ENERGY =         2.15559249 A.U.
 EXCHANGE-CORRELATION ENERGY =        -6.82709543 A.U.
           AVERAGE POTENTIAL =        -0.01548019 A.U.
             ENTROPIC ENERGY =         0.00000000 A.U.

 EIGENVALUES(eV) AT K-POINT:  0.000 0.000 0.000  (EIGSW) 1.0000000
     -31.969306      -21.217748      -13.775030      -13.151852      -13.151852
      -7.064300       -7.064300       -0.158049        0.819068        1.022139
       1.215915        1.217368
 EIGENVALUES(eV) AT K-POINT:  0.000 0.000 0.000  (EIGSW) 1.0000000
     -30.630755      -19.350376      -12.775248      -11.226058      -11.226058
      -4.699572       -4.699571       -0.105121        1.087695        1.092025
       1.242125        1.247184

Eigenvalue (eV) Obtained by Diagonalizing Matrices $\Lambda_{ij}$ of CP Method

CP法の$\Lambda_{ij}$の行列を対角化して求めた固有値(eV単位)

 MAIN 4 : TEMPPJ,EFERMI=  0.680300       -5.88172

Fermi Level Obtained by the Eigenvalue Shown Above

上記の固有値から求められるフェルミ準位(eV)

 DLFMX(OCC)=   0.149608E+00   0.149608E+00 FOR I=   18

The Largest Differnce between Occupation Number Used when Electron Density is Calculated by CP Method and it Obtained by the Eigenvalue Shown Above and Number of KS-Orbital which Gives that Values
(The two data are the data called into account specific gravity of k-points and spins and which is not called into account it.)

CP法において、電子密度を計算するときに用いた占有数と上記の固有値から計算される占有数との差の中で最大のもの (2個のデータは、k点とスピンの比重を考慮したものとしないもの)

及び、それを与えるKS軌道の番号

 OCCUPATION AT K-POINT:  0.000 0.000 0.000  (OCCW)
       1.000000        1.000000        0.999991        0.999977        0.999977
       0.850474        0.850474        0.000222        0.000053        0.000039
       0.000029        0.000029
 OCCUPATION AT K-POINT:  0.000 0.000 0.000  (OCCW)
       1.000000        1.000000        0.999960        0.999613        0.999613
       0.149608        0.149608        0.000205        0.000036        0.000035
       0.000028        0.000028
ISS=1     0.926984E-01(   7,   8) (eV)ISS=2     0.586832E-01(  21,  13) (eV)

Occupation Number Calculated by Eigenvalue Shown Above
(If there are the specific gravity of k-points and spins, this value is normalized to 1)

上記の固有値から計算される占有数の値

(k点やスピンの比重があっても1に規格化している。)

The Data Shown Below Represents,

NFI：Number of Steps

EKINC：Kinetic Energy of Wave Function of CP Method

EKEV：Value of $E_{\varepsilon}$

TEMPP：Temperature

ETOT：Total Energy (However entropy of electron is not involved)

ECONS：ETOT + Kinetic Energy of Electron

ECONT：ETOT + Kinetic Energy of Electron + Kinetic Energy of Wave Function

FRICE：Friction against the Degree of Freedom of Wave Function

(Following example shows the convergence of electron)

FRICP：Friction against the Degree of Freedom of Atom

下記のデータは、ステップ数、CP法の波動関数の運動エネルギー、 $E_{\varepsilon}$の値、温度、

ETOT：トータルエネルギー(ただし、電子のエントロピーは含まない。)

ECONS：ETOT＋原子の運動エネルギー

ECONT：ETOT＋原子の運動エネルギー＋波動関数の運動エネルギー

FRICE：波動関数の自由度に対する摩擦(下記の例では、電子の収束を行っている。)

FRICP：原子の自由度に対する摩擦

  NFI    EKINC      EKEV   TEMPP      ETOT     ECONS     ECONT  FRICE  FRICP
    1   0.3860E-03 0.0E+00     0 -94865865 -94865865 -94827267 0.1000 0.0000
    2   0.8109E-03 0.0E+00     0 -94941719 -94941719 -94860633 0.1000 0.0000
    3   0.1026E-02 0.0E+00     0 -95004199 -95004199 -94901647 0.1000 0.0000
    4   0.8744E-03 0.0E+00     0 -95026914 -95026914 -94939475 0.1000 0.0000
    5   0.5207E-03 0.0E+00     0 -95016479 -95016479 -94964406 0.1000 0.0000
    6   0.2065E-03 0.0E+00     0 -94996696 -94996696 -94976045 0.1000 0.0000
    7   0.6873E-04 0.0E+00     0 -94987350 -94987350 -94980476 0.1000 0.0000
    8   0.9047E-04 0.0E+00     0 -94993398 -94993398 -94984351 0.1000 0.0000
    9   0.1687E-03 0.0E+00     0 -95007699 -95007699 -94990832 0.1000 0.0000
   10   0.2110E-03 0.0E+00     0 -95020356 -95020356 -94999254 0.1000 0.0000
   11   0.1884E-03 0.0E+00     0 -95026098 -95026098 -95007259 0.1000 0.0000
   12   0.1268E-03 0.0E+00     0 -95025756 -95025756 -95013079 0.1000 0.0000
   13   0.6793E-04 0.0E+00     0 -95023281 -95023281 -95016488 0.1000 0.0000
   14   0.3659E-04 0.0E+00     0 -95022039 -95022039 -95018380 0.1000 0.0000
   15   0.3194E-04 0.0E+00     0 -95023023 -95023023 -95019829 0.1000 0.0000
    .
    .
    .

    .
    .
    .
    .
    .
    .
   99   0.2701E-11 0.0E+00     0 -95030674 -95030674 -95030674 0.1000 0.0000
  100   0.2210E-11 0.0E+00     0 -95030674 -95030674 -95030674 0.1000 0.0000
  101   0.1721E-11 0.0E+00     0 -95030674 -95030674 -95030674 0.1000 0.0000
  102   0.1314E-11 0.0E+00     0 -95030674 -95030674 -95030674 0.1000 0.0000
  103   0.1036E-11 0.0E+00     0 -95030674 -95030674 -95030674 0.1000 0.0000
  104   0.8731E-12 0.0E+00     0 -95030674 -95030674 -95030674 0.1000 0.0000
  105   0.7727E-12 0.0E+00     0 -95030674 -95030674 -95030674 0.1000 0.0000
  106   0.6784E-12 0.0E+00     0 -95030674 -95030674 -95030674 0.1000 0.0000
  107   0.5633E-12 0.0E+00     0 -95030674 -95030674 -95030674 0.1000 0.0000
  108   0.4373E-12 0.0E+00     0 -95030674 -95030674 -95030674 0.1000 0.0000
  109   0.3265E-12 0.0E+00     0 -95030674 -95030674 -95030674 0.1000 0.0000
  110   0.2486E-12 0.0E+00     0 -95030674 -95030674 -95030674 0.1000 0.0000
  111   0.2050E-12 0.0E+00     0 -95030674 -95030674 -95030674 0.1000 0.0000
  112   0.1839E-12 0.0E+00     0 -95030674 -95030674 -95030674 0.1000 0.0000
  113   0.1677E-12 0.0E+00     0 -95030674 -95030674 -95030674 0.1000 0.0000
  114   0.1442E-12 0.0E+00     0 -95030674 -95030674 -95030674 0.1000 0.0000
  115   0.1134E-12 0.0E+00     0 -95030674 -95030674 -95030674 0.1000 0.0000
  116   0.8410E-13 0.0E+00     0 -95030674 -95030674 -95030674 0.1000 0.0000
  117   0.6288E-13 0.0E+00     0 -95030674 -95030674 -95030674 0.1000 0.0000
  118   0.5107E-13 0.0E+00     0 -95030674 -95030674 -95030674 0.1000 0.0000
  119   0.4661E-13 0.0E+00     0 -95030674 -95030674 -95030674 0.1000 0.0000

If NFI, In Other Words, Number of Steps, Reach to the Final Step or Multiple of a Number Specified by IPRINT, the Data Shown Below are Output

最終ステップかまたはIPRINTで指定される数の倍数値にNFI(ステップ数)がなると 下記のような出力を行う。

 RHOSPN: SPIN MOMENT OF EACH ATOM IS=  1
  4.6556  0.7995     4.6556  0.7995

 SUBROUTINE RHOOFR: TOTAL INTEGRATED ELECTRONIC DENSITY(UP&DOWN)
 IN G-SPACE =  7.000000    5.000000     IN R-SPACE =  7.000000    5.000000
 SUBROUTINE RHOOFR: TOTAL INTEGRATED ABSOLUTE ELECTRONIC SPIN DENSITY
 IN R-SPACE =  2.052060

                TOTAL ENERGY =       -31.95030674 A.U.
              KINETIC ENERGY =        14.70188450 A.U.
        ELECTROSTATIC ENERGY =       -28.38059928 A.U.
                         ESR =         0.27877971 A.U.
                       ESELF =        28.72384419 A.U.
      PSEUDOPOTENTIAL ENERGY =       -13.60584153 A.U.
  N-L PSEUDOPOTENTIAL ENERGY =         2.15576799 A.U.
 EXCHANGE-CORRELATION ENERGY =        -6.82151841 A.U.
           AVERAGE POTENTIAL =        -0.01551189 A.U.
             ENTROPIC ENERGY =         0.00000000 A.U.

 EIGENVALUES(eV) AT K-POINT:  0.000 0.000 0.000  (EIGSW) 1.0000000
     -32.480101      -21.113586      -13.545704      -13.294056      -13.294056
      -7.205387       -7.205387       -0.151798        0.681631        1.028737
       1.212281        1.212992
 EIGENVALUES(eV) AT K-POINT:  0.000 0.000 0.000  (EIGSW) 1.0000000
     -31.152357      -19.230675      -12.534404      -11.367705      -11.367705
      -4.836358       -4.836358       -0.102172        1.040126        1.093737
       1.236895        1.239601
 MAIN 4 : TEMPPJ,EFERMI=  0.680300       -6.02045
 DLFMX(OCC)=   0.149244E+00   0.149244E+00 FOR I=   18

 OCCUPATION AT K-POINT:  0.000 0.000 0.000  (OCCW)
       1.000000        1.000000        0.999984        0.999977        0.999977
       0.850914        0.850914        0.000179        0.000053        0.000032
       0.000024        0.000024
 OCCUPATION AT K-POINT:  0.000 0.000 0.000  (OCCW)
       1.000000        1.000000        0.999931        0.999614        0.999614
       0.149244        0.149244        0.000167        0.000031        0.000029
       0.000023        0.000023
ISS=1     0.261290E-04(   3,  11) (eV)ISS=2     0.192074E-04(  16,  19) (eV)

  120   0.4333E-13 0.0E+00     0 -95030674 -95030674 -95030674 0.1000 0.0000

 
  NFI    EKINC          ETOT           ECONS          ECONT        FRICE
  120   0.4333E-13   -31.95030674   -31.95030674   -31.95030674   0.1000

 
              AVERAGED QUANTITIES :
         EKINC          EKIN          EPOT          ETOT     TEMPP
       0.00004      14.70200     -48.80801     -31.95026       0.0
  TIME
     FULL     PHBOX    STRUCF    RHOOFR    VOFRHO      NEWD    DFORCE     NLFOR
   5.7572    0.0001    0.0132    0.5811    4.3368    0.0026    0.6150    0.0000
   5.7730    0.0000    0.0131    0.5841    4.3442    0.0025    0.6179    0.0000
   CALPHI    R_ITER     ORTHO    WFS**2      RHOV       FFT      FFTS      FFTB
   0.0105    0.1937    0.1808    0.3321    0.0997    0.0816    0.0213    0.0003
   0.0105    0.1955    0.1823    0.3369    0.1007    0.0824    0.0216    0.0004
  2*NLSM1      V*WF       ABC       RSG    X_ITER     NLSM2 NL-DFORCE  BECP-PHI
   0.0715    0.0498    0.0516    0.0013    0.0017    0.0000    0.0001    0.0000
   0.0723    0.0504    0.0522    0.0013    0.0019    0.0000    0.0002    0.0001
      BHS    PREFOR    UPDATC      EKIN    RHOVAN        XC      NLCC          
   0.0000    0.0016    0.0128    0.0018    0.0003    4.0520    0.0000
   0.0001    0.0018    0.0130    0.0021    0.0005    4.0920    0.0001
   RHOSYM   DFORCE2   DFORCE3   DFORCEG      ROTC     EDIAG      EIGS          
   0.0000    0.0073    0.0000    0.0000    0.0000    0.0000    0.0000
   0.0000    0.0074    0.0000    0.0000    0.0000    0.0000    0.0000

Report of Computation Time
Computation time of main subroutine and partial computation is output on the second time scale. FULL represents computation time of one step. Usually, in single calculation, both input time of cpu. In parallel calculation, the value on the first line represents time of CPU and the value on the second line represents actual time, but the detail is vary according to the type of machines.

計算時間のレポート
主なサブルーチンや部分計算の計算時間を秒単位で出力している。 FULLは、1ステップの計算時間を示す。 通常、シングルの計算では、両方ともCPUの時間を出力し、 並列計算のバージョンでは、1段目の値がCPU、2段目の値が実時間を出力するよ うになっているが、詳細は、マシンによって異なっている。

 
  DISK WRITTEN 91

 
====================== END CPVAN ======================

The data shown below is output of job information on a single processor of a machine of NEC (SX5). Computational speed of 0.9 GFLOPS is obtained.

以下は、NEC(SX５)マシンのシングルプロセッサーでのジョブ情報の出力である。 0.9 GFLOPSの計算速度が出ている。

 
     ******  Program Information  ******
  Real Time (sec)       :        703.171711
  User Time (sec)       :        699.817057
  Sys  Time (sec)       :          2.010655
  Vector Time (sec)     :        624.364269
  Inst. Count           :       18063052218.
  V. Inst. Count        :        5988185991.
  V. Element Count      :     1322211352114.
  FLOP Count            :      615593146080.
  MOPS                  :       1906.621460
  MFLOPS                :        879.648674
  VLEN                  :        220.803321
  V. Op. Ratio (%)      :         99.095032
  Memory Size (MB)      :        295.031250
  MIPS                  :         25.811106
  I-Cache (sec)         :         14.850297
  O-Cache (sec)         :         15.931926
  Bank (sec)            :         15.416846