[Wien] error in supercell construction for constrained DFT calculation

[pieper]

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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