[Wien] SCF doesn't run after initso_lap

[tran at theochem.tuwien.ac.at]

Hi,

what do you mean by "but it doesn't run"? Did the calculation crash?
You have to give more details.

F. Tran

On Mon, 23 Jun 2014, hüsnü kara wrote:

> Dear Wien Users,
> 
> I did structure optimization and I got regular initialization. I runned the SCF calculation for spin poarized case.(runsp_lapw -ec 0.00001 -cc 0.00001 -Nl -i
> 50)  I saved the results. Then I used initso_lapw command in terminal:
> 
> For large spin orbit effects it might be necessary to include many more
> eigenstates from lapw1 by increasing EMAX in case.in1(c).
>  
> ---->Please enter EMAX(default 5.0 Ryd):
>  
> The radial basis set for heavy atoms with p-semicore states is very
> limited. One can improve this by adding RLOs. Note: you MUST NOT add
> RLOs for atoms like oxygen,.... therefore the default is set to NONE
> ---->Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : c
> p-Energy parameters for Sr atom is :
>  1   -1.35      0.002 CONT 1
>  1    0.30      0.000 CONT 1
>  
> Would you like to add RLO? (Y/n)Y
> p-Energy parameters for Ti atom is :
>  1   -2.58      0.002 CONT 1
>  1    0.30      0.000 CONT 1
>  
> Would you like to add RLO? (Y/n)Y
>  Check the generated a3.inso file (RLOs,...)
>  Check the generated a3.in1 file (Emax at the bottom of the file)
> 
> In spinpolarized case SO may reduce symmetry.
> 
> The program symmetso dedects the proper symmetry and creates new struct and
> input files. (Note, equivalent atoms could become inequivalent in some cases).
> 
> Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y
>    90.0000000000000        90.0000000000000        1.57079632679490      T
>    1.00000000000000       0.000000000000000E+000  0.000000000000000E+000
>   6.123233995736766E-017   1.00000000000000       0.000000000000000E+000
>   6.123233995736766E-017  6.123233995736766E-017   1.00000000000000    
> 0.0u 0.0s 0:00.11 81.8% 0+0k 2224+4208io 8pf+0w
>  A new structure for SO calculations has been created (_so).
>  If you commit it will create new  a3.struct, in1(c), in2c, inc,
>  clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous
>  calculations)
> 
> NOTE: Files for -orb (a3.indm(c),inorb,dmatup/dn) must be adapted manually
> Do you want to use the new structure for SO calculations ? (y/N)y
> 
>  We run KGEN to generate a new kmesh for the SO calculation:
>  
> Number of Kpoint in a3.klist is : 1000
> 
> ---->Please enter Number of k-points in full BZ (default: 1000):
> 
>   NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
>  length of reciprocal lattice vectors:   0.843   0.843   0.843  10.000  10.000  10.000
>   Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
>           75  k-points generated, ndiv=          10          10          10
> KGEN ENDS
> Do you want to rerun kgen ? (y/N)N
> 
> Spinorbit is now ready to run.
> 
> And then I runned the SCF calculation(runsp_lapw -so -ec 0.00001 -cc 0.00001 -NI ), but it doesn't run.
> 
> Please can you help me?
> 
> With regards,
> 
>  
> 
> 
> 
> 
> 
> --
> 
> Hüsnü Kara
> 
> Doktora Öğrencisi/ PhD Candidate
> Yıldız Teknik Üniversitesi/ Yildiz Technical University
> İstanbul / Turkey
> 
> 
>