[Wien] error in supercell construction for constrained DFT calculation

[wasim raja Mondal]

Dear wien2k experts

I am doing constrained DFT calculation of NiO following discussion by
laurence marks in the wien2k mailing list. The following steps I have done:

(1) I have created usual NiO.struct file using crystal editor which is
following:

       NiO
F   LATTICE,NONEQUIV.ATOMS:  2225_Fm-3m
MODE OF CALC=RELA unit=bohr
  7.927000  7.927000  7.927000 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Ni1        NPT=  781  R0=0.00005000 RMT=    2.3000   Z: 28.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
O 2        NPT=  781  R0=0.00010000 RMT=    1.6500   Z:  8.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
   0      NUMBER OF SYMMETRY OPERATIONS


(2) Next I have generated supercell program and getting following errors:


 Program generates supercell from a WIEN struct file.

 Filename of struct file:
NiO.struct

 Number of cells in x direction:
2
 Number of cells in y direction:
2
 Number of cells in z direction:
2
 Optional shift all atoms by the same amount (fractional coordinates).
 Please enter x shift:
2
 Please enter y shift:
2
 Please enter z shift:
2

 Current structure has lattice type F
 Enter your target lattice type: (P,B,F)
F
 Target lattice type will be F

 Supercell generated sucessfully.
 Stored in struct file:
NiO_super.struct

 You may need to replace an atom by an impurity or distort the positions,
....
raja at viper5:~/BaRuO3_wien2k/constr_DFT/NiO$ ls
fort.21  :log  NiO.struct  NiO.struct_ii  NiO_super.struct  nn.def
setrmt.bva  setrmt.nnshells  setrmt.outputnn  setrmt.struct
setrmt.struct_nn  setrmt.struct_setrmt
raja at viper5:~/BaRuO3_wien2k/constr_DFT/NiO$ vi NiO.struct
raja at viper5:~/BaRuO3_wien2k/constr_DFT/NiO$ init_lapw
next is setrmt
Automatic determination of RMTs. Please specify the desired RMT reduction
compared to almost touching spheres.
Typically, for a single calculation just hit enter, for force minimization
use 1-5; for volume effects you may need even larger reductions.

Enter reduction in %
0
Use old or new scheme (o/N)
N
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
(about
  1.d-5, 20)]
 DSTMAX:   20.0000000000000
 iix,iiy,iiz           5           5           5   39.6350000000000
   39.6350000000000        39.6350000000000
 NAMED ATOM: Ni1       Z changed to IATNR+999 to determine equivalency
forrtl: severe (24): end-of-file during read, unit 20, file
/home/raja/BaRuO3_wien2k/constr_DFT/NiO/NiO.struct
Image              PC                Routine            Line
Source
nn                 00000000004955EE  Unknown               Unknown  Unknown
nn                 0000000000494086  Unknown               Unknown  Unknown
nn                 000000000044B462  Unknown               Unknown  Unknown
nn                 000000000040F1BC  Unknown               Unknown  Unknown
nn                 000000000040E6DC  Unknown               Unknown  Unknown
nn                 000000000042F7B5  Unknown               Unknown  Unknown
nn                 000000000042D648  Unknown               Unknown  Unknown
nn                 000000000040597A  MAIN__                    218  nn.f
nn                 000000000040349C  Unknown               Unknown  Unknown
libc.so.6          00002B233B4AA76D  Unknown               Unknown  Unknown
nn                 0000000000403399  Unknown               Unknown  Unknown
0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
error: command   /home/raja/wien2k_installation/nn nn.def   failed
atom  Z   RMT-max   RMT
Do you want to accept these radii; discard them; or rerun setRmt (a/d/r):
a
>   nn    (17:45:12)  specify nn-bondlength factor: (usually=2) [and
optionally dlimit, dstmax (about
  1.d-5, 20)]
2
 DSTMAX:   20.0000000000000
 iix,iiy,iiz           5           5           5   39.6350000000000
   39.6350000000000        39.6350000000000
 NAMED ATOM: Ni1       Z changed to IATNR+999 to determine equivalency
forrtl: severe (24): end-of-file during read, unit 20, file
/home/raja/BaRuO3_wien2k/constr_DFT/NiO/NiO.struct
Image              PC                Routine            Line
Source
nn                 00000000004955EE  Unknown               Unknown  Unknown
nn                 0000000000494086  Unknown               Unknown  Unknown
nn                 000000000044B462  Unknown               Unknown  Unknown
nn                 000000000040F1BC  Unknown               Unknown  Unknown
nn                 000000000040E6DC  Unknown               Unknown  Unknown
nn                 000000000042F7B5  Unknown               Unknown  Unknown
nn                 000000000042D648  Unknown               Unknown  Unknown
nn                 000000000040597A  MAIN__                    218  nn.f
nn                 000000000040349C  Unknown               Unknown  Unknown
libc.so.6          00002B8A5151076D  Unknown               Unknown  Unknown
nn                 0000000000403399  Unknown               Unknown  Unknown
0.0u 0.0s 0:04.47 0.0% 0+0k 0+0io 0pf+0w
error: command   /home/raja/wien2k_installation/nn nn.def   failed

   stop error




Regards
wasim
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130715/14c5f1d7/attachment.html>