I don't understand why you have "deleted" all the atoms ???
Keep them. All you should do is labelling the first Ni atom by Ni1.
When doing s, it is important that you do not shift the columns to the
right (use replace, not insert).
When doing the init_lapw, nn and the other programs will find out that
there are only 5 non-euivalent sites and create new struct files for you.
Next I have run the supercell for this strcuture and generated
Nio_super.struct file with 2*2*2 and 0 shift in fractional
coordianate.In the NiO_super.struc example file, there are 5
non-equivalant atom but here I am getting 16 non equivalent atom. I
have deleted all the atom except first Ni atom and rename it with Ni1 in
the super.struc file. I have run the init_lapw with this super.struc
file and getting the error. My Nio_super.struct file is given below:
NiO
F LATTICE,NONEQUIV. ATOMS 16
MODE OF CALC=RELA unit=bohr
15.854000 15.854000 15.854000 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Ni NPT= 781 R0=0.00005000 RMT= 2.1200 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=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Ni NPT= 781 R0=0.00005000 RMT= 2.1200 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 3: X=0.25000000 Y=0.25000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Ni NPT= 781 R0=0.00005000 RMT= 2.1200 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 4: X=0.75000000 Y=0.25000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Ni NPT= 781 R0=0.00005000 RMT= 2.1200 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 5: X=0.25000000 Y=0.00000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Ni NPT= 781 R0=0.00005000 RMT= 2.1200 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 6: X=0.75000000 Y=0.00000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Ni NPT= 781 R0=0.00005000 RMT= 2.1200 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 7: X=0.00000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Ni NPT= 781 R0=0.00005000 RMT= 2.1200 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 8: X=0.50000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 8
Ni NPT= 781 R0=0.00005000 RMT= 2.1200 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 9: X=0.25000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 10: X=0.75000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 11: X=0.00000000 Y=0.00000000 Z=0.25000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 12: X=0.50000000 Y=0.00000000 Z=0.25000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 13: X=0.00000000 Y=0.25000000 Z=0.00000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 14: X=0.50000000 Y=0.25000000 Z=0.00000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 15: X=0.25000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 16: X=0.75000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0
0 NUMBER OF SYMMETRY OPERATIONS
On Mon, Jul 15, 2013 at 3:11 PM, Peter Blaha
<pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> wrote:
Why did you "shift" all atoms by 2 ???
Don't shift at all. (0 0 0)
What did you do in the vi ... step ???
In principle you would have to assign to each Ni whether it is
spin-up or dn ....
I don't know what you want to do.
If you want to simulate the AFM2 magnetic structure of NiO, use the
CoO example in the structfile_examples in $WIENROOT.
Change to Ni, adjust the lattice parameters to NiO (they are
a/sqrt(2) and a*sqrt(3) and set a smaller R0 value (one more 0; use
replace, not insert !!)
Am 15.07.2013 08:55, schrieb wasim raja Mondal:
Dear wien2k experts
I am doing constrained DFT calculation of NiO following
discussion by
laurence marks in the wien2k mailing list. The following steps I
have done:
(1) I have created usual NiO.struct file using crystal editor
which is
following:
NiO
F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m
MODE OF CALC=RELA unit=bohr
7.927000 7.927000 7.927000 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Ni1 NPT= 781 R0=0.00005000 RMT= 2.3000 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
O 2 NPT= 781 R0=0.00010000 RMT= 1.6500 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0 NUMBER OF SYMMETRY OPERATIONS
(2) Next I have generated supercell program and getting
following errors:
Program generates supercell from a WIEN struct file.
Filename of struct file:
NiO.struct
Number of cells in x direction:
2
Number of cells in y direction:
2
Number of cells in z direction:
2
Optional shift all atoms by the same amount (fractional
coordinates).
Please enter x shift:
2
Please enter y shift:
2
Please enter z shift:
2
Current structure has lattice type F
Enter your target lattice type: (P,B,F)
F
Target lattice type will be F
Supercell generated sucessfully.
Stored in struct file: NiO_super.struct
You may need to replace an atom by an impurity or distort the
positions, ....
raja@viper5:~/BaRuO3_wien2k/__constr_DFT/NiO$ 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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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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