[Wien] error in supercell construction for constrained DFT calculation
wasim raja Mondal
wasimr.mondal at gmail.com
Mon Jul 15 12:29:05 CEST 2013
Dear Prof. peter Blaha
Thanks for your reply. I want to calculate U from constrained DFT and for
that I am going through the following example:
http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf
First I have made the structure of Nio.struct 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
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=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.8200 Z: 8.0 file is given
below:
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
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>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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> SEARCH the MAILING-LIST at: http://www.mail-archive.com/**
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