[Pw_forum] pw2casino for Gamma point molecular calculation

[前園 涼]

Dear colleagues,

I calculated CO by Gamma point treatment, getting a reasonable
result (all below are by single CPU calculation):

linux10as03% cat co-mol.scf.in
  &CONTROL
      calculation = 'scf' ,
      restart_mode = 'from_scratch' ,
      prefix ='co-mol.scf'
      outdir = './'
      pseudo_dir = './'
      wf_collect = .true.,
      tstress = .true.,
      tprnfor  = .true.,
  /
  &SYSTEM
      ibrav = 0,
      nat = 2,
      ntyp = 2,
      ecutwfc = 500.0D0 ,
      nosym = .true. ,
  /
  &ELECTRONS
      conv_thr = 1.D-8 ,
      mixing_beta = 0.3D0 ,
  /
CELL_PARAMETERS {hexagonal}
    8.484874    0.000000   0.000000
    4.242437    7.348108   0.000000
    0.000000    0.000000  40.345668
ATOMIC_SPECIES
  C    12.0101   C-ppot-d.gon
  O    15.9994   O-ppot-d.gon
ATOMIC_POSITIONS (angstrom)
C        0.000047119  -0.000175620   8.307212730    0   0   0
O        0.000047176  -0.000175829   9.441855461
K_POINTS {Gamma}

linux10as03% grep ene co
co-mol.scf.in    co-mol.scf.o     co-mol.scf.save/ co-mol.scf.wfc1
linux10as03% grep ene co-mol.scf.o
      kinetic-energy cutoff     =     500.0000  Ry
      Generated by old ld1 code (numerical format)
      Generated by old ld1 code (numerical format)
      total energy              =     -43.34077817 Ry
      total energy              =     -43.36187379 Ry
      total energy              =     -43.36056407 Ry
      total energy              =     -43.36197220 Ry
      total energy              =     -43.36207955 Ry
      total energy              =     -43.36212499 Ry
      total energy              =     -43.36218362 Ry
      total energy              =     -43.36216663 Ry
      total energy              =     -43.36217616 Ry
      total energy              =     -43.36217644 Ry
      total energy              =     -43.36217634 Ry
      total energy              =     -43.36217637 Ry
      total energy              =     -43.36217636 Ry
!    total energy              =     -43.36217636 Ry
      The total energy is the sum of the following terms:
      General routines

After this I used pw2casino, getting weird positive value of Total  
energy:

linux10as03% cp inp_conv
cp: missing destination file operand after `inp_conv'
Try `cp --help' for more information.
linux10as03% cat inp_conv
&inputpp
  prefix='co-mol.scf',
     outdir='./'
/

linux10as03% ./pw2casino.x < inp_conv
      Program POST-PROC v.4.1.2  starts ...
      Today is 20Apr2010 at 12:21:17

      Parallel version (MPI)

      Number of processors in use:       1
      file O-ppot-d.gon: wavefunction(s)  nX renormalized

      Planes per process (thick) : nr3 =576 npp = 576 ncplane =15625

      Proc/  planes cols     G    planes cols    G      columns  G
      Pool       (dense grid)       (smooth grid)      (wavefct grid)
         1   576   9925  3799907  576   9925  3799907   2479   475049

      Writing file pwfn.data for program CASINO
  Kinetic energy      7.91267629151064
  Local energy       -45.0168438953591
  Non-Local energy    1.60731128964544
  Ewald energy        19.5535179884070
  xc contribution    -5.06908484728056
  hartree energy      37.2571507178923
  Total energy        16.2447275448156

For normal periodic X'tals, pw2casino works well in my computational
environment.

Is this a bug or something wrong in my operation?

--------
Ryo Maezono
Lecturer, Ph.D.
Japan Advanced Institute of Science and Technology (JAIST)
School of Information Science
1-1, Asahidai, Nomi, Ishikawa 923-1292 Japan
rmaezono at mac.com