[交流] 【求助完成】如何使用pbnd.f画能带图

#!/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

5楼: Originally posted by gleerat at 2011-03-14 16:34:18
但是为什么给出这样的结果，具体原因则是摸不着头脑。

还有在bnd.dat中给出的两列数据是什么意思？第二列是能量，那么第一列是什么东西？

...

Originally posted by 夕阳西下 at 2011-03-14 12:35:29:
你自己先把问题出在哪里说清楚

Originally posted by gleerat at 2011-03-14 15:40:43:
我正是因为不知道问题出在哪里，所以我才把我的用pbnd.f生成的结果给贴到附件里面了。