[½»Á÷] ¡¾ÇóÖúÍê³É¡¿ÈçºÎʹÓÃpbnd.f»­ÄÜ´øͼ

#!/bin/bash
echo "AFM1:static"
date
cat >INCAR < System = CaFe2As2 afm1:dos
PREC = Accurate
ISPIN = 2
MAGMOM = 2*0 2*-3 2*3 4*0
#ISMEAR = -5
ISTART = 0
ICHARG = 2
SIGMA = 0.18
EDIFF = 1E-5
EDIFFG = -1E-4
GGA = PE
ENCUT = 400
POTIM = 0.2
NSW = 0
ISIF = 2
IBRION = 2

LORBIT = 11
LREAL = Auto
NPAR = 1
LPLANE = .TRUE.
LSCALU = .FALSE.
NSIM = 4
!
cat > KPOINTS < Monhkorst-Pack
0
Monhkorst-Pack
8 8 8
0.0 0.0 0.0
!
/usr/local/bin/mpirun -np 4 /usr/bin/vasp
echo "AFM1:band"
date
cat >INCAR < System = CaFe2As2 afm1:dos
PREC = Accurate
ISPIN = 2
MAGMOM = 2*0 2*-3 2*3 4*0
#ISMEAR = -5
ISTART = 1
ICHARG = 11
SIGMA = 0.18
EDIFF = 1E-5
EDIFFG = -1E-4
GGA = PE
ENCUT = 400
POTIM = 0.2
NSW = 0
ISIF = 2
IBRION = 2

LORBIT = 11
LREAL = Auto
NPAR = 1
LPLANE = .TRUE.
LSCALU = .FALSE.
NSIM = 4
!
cat > KPOINTS < k-points along high symmetry lines
50 !50 intersections
Line mode
rec
   0.0000000000     0.0000000000     0.0000000000    !G
   0.5000000000     0.5000000000     0.0000000000    !Y
   0.5000000000     0.5000000000     0.5000000000    !T
   0.0000000000     0.0000000000     0.5000000000    !Z
   0.0000000000     0.5000000000     0.0000000000    !S
   0.0000000000     0.0000000000     0.0000000000    !G
!
/usr/local/bin/mpirun -np 4 /usr/bin/vasp

Originally posted by ϦÑôÎ÷Ï at 2011-03-14 12:35:29:
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Originally posted by gleerat at 2011-03-14 15:40:43:
ÎÒÕýÊÇÒòΪ²»ÖªµÀÎÊÌâ³öÔÚÄÄÀËùÒÔÎҲŰÑÎÒµÄÓÃpbnd.fÉú³ÉµÄ½á¹û¸øÌùµ½¸½¼þÀïÃæÁË¡£

Originally posted by bingmou at 2011-03-14 15:44:12:
ÄãÓ¦¸Ã˵ÄãÏëµÃµ½Ê²Ã´½á¹û£¬¶øʵ¼Ê¸ø³öÁËʲô½á¹û£¬ÕâÁ½¸öÖ®¼äµÄ²îÒìÔÚÄÄÀ

  0.000000      -22.43620
  0.001751      -22.43620
  0.003502      -22.43610
  0.005252      -22.43610
  0.007003      -22.43610
  0.008754      -22.43610
  0.010505      -22.43610
  0.012255      -22.43610
  0.014006      -22.43610
  0.015757      -22.43610
  0.017508      -22.43610
  0.019258      -22.43610
  0.021009      -22.43610
  0.022760      -22.43610
  0.024511      -22.43600
  0.026262      -22.43600
  0.028012      -22.43600
  0.029763      -22.43600
  0.031514      -22.43600
  0.033265      -22.43600
  0.035015      -22.43590
  0.036766      -22.43590
  0.038517      -22.43590
  0.040268      -22.43590
  0.042019      -22.43590
  0.043769      -22.43580
  0.045520      -22.43580
  0.047271      -22.43580
  0.049022      -22.43580
  0.050772      -22.43580
  0.052523      -22.43580
  0.054274      -22.43570
  0.056025      -22.43570
  0.057775      -22.43570
  0.059526      -22.43570
  0.061277      -22.43570
  0.063028      -22.43570
  0.064779      -22.43560
  0.066529      -22.43560
  0.068280      -22.43560
  0.070031      -22.43560
¡­¡­¡­¡­¡­¡­¡­¡­
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Originally posted by gleerat at 2011-03-14 16:34:18:

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5Â¥: Originally posted by gleerat at 2011-03-14 16:34:18
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