[Wien] error in supercell construction for constrained DFT calculation
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Jul 15 11:41:43 CEST 2013
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 $WIENROOT.
Change to Ni, adjust the lattice parameters to NiO (they are a/sqrt(2)
and a*sqrt(3) and set a smaller R0 value (one more 0; use replace, not
insert !!)
Am 15.07.2013 08:55, schrieb wasim raja Mondal:
> Dear wien2k experts
>
> I am doing constrained DFT calculation of NiO following discussion by
> laurence marks in the wien2k mailing list. The following steps I have done:
>
> (1) I have created usual NiO.struct file using crystal editor which is
> following:
>
> NiO
> F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m
> MODE OF CALC=RELA unit=bohr
> 7.927000 7.927000 7.927000 90.000000 90.000000 90.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> Ni1 NPT= 781 R0=0.00005000 RMT= 2.3000 Z: 28.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000
> MULT= 1 ISPLIT= 8
> O 2 NPT= 781 R0=0.00010000 RMT= 1.6500 Z: 8.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 0 NUMBER OF SYMMETRY OPERATIONS
>
>
> (2) Next I have generated supercell program and getting following errors:
>
>
> Program generates supercell from a WIEN struct file.
>
> Filename of struct file:
> NiO.struct
>
> Number of cells in x direction:
> 2
> Number of cells in y direction:
> 2
> Number of cells in z direction:
> 2
> Optional shift all atoms by the same amount (fractional coordinates).
> Please enter x shift:
> 2
> Please enter y shift:
> 2
> Please enter z shift:
> 2
>
> Current structure has lattice type F
> Enter your target lattice type: (P,B,F)
> F
> Target lattice type will be F
>
> Supercell generated sucessfully.
> Stored in struct file: NiO_super.struct
>
> You may need to replace an atom by an impurity or distort the
> positions, ....
> raja at viper5:~/BaRuO3_wien2k/constr_DFT/NiO$ 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
>
>
>
>
>
>
>
>
>
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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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