Dear Wasim,
I am far from being an expert, but when you call supercell you shift all
atoms a full 2 unit cells in (111) direction. Why? I never tried but
maybe nn has difficulties with that.
Best regards,
Martin Pieper
Am 15.07.2013 08:55, schrieb 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@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@viper5:~/BaRuO3_wien2k/constr_DFT/NiO$ vi NiO.struct
raja@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
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