[Wien] error in supercell construction for constrained DFT calculation
wasim raja Mondal
wasimr.mondal at gmail.com
Mon Jul 15 11:27:29 CEST 2013
Dear Martin
Thanks for your reply. I have tried this shift with 0 and 2 both
but I am getting same error in both cases. First time I am doing this.
Please give some suggestion.
Regards
wasim
On Mon, Jul 15, 2013 at 2:52 PM, pieper <pieper at ifp.tuwien.ac.at> wrote:
> 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 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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