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jianchaoyv

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[½»Á÷] ¡¾ÇóÖú¡¿³õѧVASPÕßµÄÒ»¸öÎÊÌâ

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INCAR:
   SYSTEM=Si-Diamond
ENCUT=400
ISTART=0;ICHARG=2
ISMEAR=-5
PREC=Accurate


POSCAR:
Si-Diamond
5.430
0.0  0.5  0.5
0.5  0.0  0.5
0.5  0.5  0.0
2Direct
0.0  0.0  0.0
0.25 0.25 0.25

KPOINTS:
auto
0
Monhkorst-pack
9    9    9
0.0  0.0  0.0

SCRIPT:
#!/bin/bash
rm WAVECAR
for i in 150 200 250 300 350 400
do
cat >INCAR < SYSTEM=Si-Diamond
ENCUT=$i
ISTART=0;ICHARG=2
ISMEAR=-5
PREC=Accurate
!
echo "ENCUT=$i ev";time vasp
E= ' grep "TOTEN"  OUTCAR | tail -1 | awk '{printf   "%12.6f \n ", $5 } ''
echo $i $E >>comment
done

×îºóµÃµ½µÄ½á¹ûÎļþcomment£º
150
200
250
300
350
400
ûÓÐÿ¸öEVNCUT¶ÔÓ¦µÄ×ÜÄÜ£¬Ê®·Ö¸ÐлÄãÄÜÄÍÐÄÖ¸µã£¡

[ Last edited by jianchaoyv on 2009-11-5 at 15:59 ]
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jianchaoyv

½ð³æ (СÓÐÃûÆø)

ÉÏÃæµÄPOTCAR£º
PAW Si 02Apr1999
4.00000000000000000
parameters from PSCTR are:
   VRHFIN =Si: s2p2
   LEXCH  = CA
   EATOM  =   103.4338 eV,    7.6022 Ry

   TITEL  = PAW Si 02Apr1999
   LULTRA =        F    use ultrasoft PP ?
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no
   RPACOR =    1.500    partial core radius
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz
   RCORE  =    1.900    outmost cutoff radius
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)
   ENMAX  =  245.704; ENMIN  =  184.278 eV
   ICORE  =        2    local potential
   LCOR   =        T    correct aug charges
   LPAW   =        T    paw PP
   EAUG   =  322.069
   DEXC   =    -.006
   RMAX   =    2.941    core radius for proj-oper
   RAUG   =    1.300    factor for augmentation sphere
   RDEP   =    1.993    core radius for depl-charge
   QCUT   =   -4.250; QGAM   =    8.499    optimization parameters

   Description
     l     E      TYP  RCUT    TYP  RCUT
     0   .000     23  1.900
     0   .000     23  1.900
     1   .000     23  1.900
     1   .000     23  1.900
     2   .000      7  1.900
   Error from kinetic energy argument (eV)
   NDATA  =      100
   STEP   =   20.000   1.050
  10.3      9.30      8.81      7.90      7.48      6.69      5.98      5.65
  5.03      4.48      4.23      3.76      3.34      2.97      2.64      2.35
  2.08      1.85      1.64      1.38      1.22      1.09      .910      .808
  .718      .601      .502      .445      .371      .309      .256      .212
  .176      .145      .120      .989E-01  .768E-01  .637E-01  .501E-01  .422E-01
  .342E-01  .282E-01  .237E-01  .204E-01  .178E-01  .157E-01  .139E-01  .119E-01
  .104E-01  .877E-02  .723E-02  .610E-02  .485E-02  .380E-02  .281E-02  .221E-02
  .178E-02  .147E-02  .130E-02  .123E-02  .120E-02  .116E-02  .111E-02  .101E-02
  .905E-03  .765E-03  .630E-03  .514E-03  .416E-03  .362E-03  .326E-03  .307E-03
  .291E-03  .271E-03  .240E-03  .208E-03  .173E-03  .144E-03  .123E-03  .112E-03
  .104E-03  .968E-04  .876E-04  .752E-04  .630E-04  .536E-04  .476E-04  .437E-04
  .403E-04  .361E-04  .308E-04  .263E-04  .228E-04  .209E-04  .192E-04  .170E-04
  .145E-04  .126E-04  .112E-04  .103E-04
END of PSCTR-controll parameters
local part
98.2657514061040160
   .59263674E+01   .59326757E+01   .59422539E+01   .59582113E+01   .59805393E+01
   .60092267E+01   .60442607E+01   .60856276E+01   .61333132E+01   .61873035E+01
2Â¥2009-11-04 21:14:52
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y1ding

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3Â¥2009-11-04 22:30:03
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y1ding

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zdd2008

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tjyl

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Originally posted by zdd2008 at 2009-11-4 23:23:


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zdd2008

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Originally posted by tjyl at 2009-11-4 23:30:
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zhangfan2192

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jianchaoyv

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aylayl08

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Originally posted by y1ding at 2009-11-4 22:31:
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