[Wien] error in supercell construction for constrained DFT calculation
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Jul 15 13:39:40 CEST 2013
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
> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at 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 $WIENROOT.
> Change to Ni, adjust the lattice parameters to NiO (they are
> a/sqrt(2) and a*sqrt(3) and set a smaller R0 value (one more 0; use
> replace, not insert !!)
>
>
>
> Am 15.07.2013 08:55, schrieb wasim raja Mondal:
>
> Dear wien2k experts
>
>
> I am doing constrained DFT calculation of NiO following
> discussion by
> laurence marks in the wien2k mailing list. The following steps I
> have done:
>
> (1) I have created usual NiO.struct file using crystal editor
> which is
> following:
>
> NiO
> F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m
> MODE OF CALC=RELA unit=bohr
> 7.927000 7.927000 7.927000 90.000000 90.000000 90.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> Ni1 NPT= 781 R0=0.00005000 RMT= 2.3000 Z: 28.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000
> MULT= 1 ISPLIT= 8
> O 2 NPT= 781 R0=0.00010000 RMT= 1.6500 Z: 8.0
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 0.0000000 0.0000000 0.0000000
> 0 NUMBER OF SYMMETRY OPERATIONS
>
>
> (2) Next I have generated supercell program and getting
> following errors:
>
>
> Program generates supercell from a WIEN struct file.
>
> Filename of struct file:
> NiO.struct
>
> Number of cells in x direction:
> 2
> Number of cells in y direction:
> 2
> Number of cells in z direction:
> 2
> Optional shift all atoms by the same amount (fractional
> coordinates).
> Please enter x shift:
> 2
> Please enter y shift:
> 2
> Please enter z shift:
> 2
>
> Current structure has lattice type F
> Enter your target lattice type: (P,B,F)
> F
> Target lattice type will be F
>
> Supercell generated sucessfully.
> Stored in struct file: NiO_super.struct
>
> You may need to replace an atom by an impurity or distort the
> positions, ....
> raja at viper5:~/BaRuO3_wien2k/__constr_DFT/NiO$ 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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--
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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