[Wien] Modify the supercell-structure file!

[mengqiu cai]

Dear Stefaan

 Thank you for your patient explanation. I have modified the supercell-file based on your sdvice.

Everything is ok. But there are something wrong with the init_lapw.

 

> 1) increase the number of positions by 1     

> P   LATTICE,NONEQUIV. ATOMS 25 36_P

>2) Take any of the Ti-positions (MULT=n), and make one inequivalent 

>position with MULT=n-1 and one with MULT=1 out of it. Change the atome 

>of the one with MULT=1 from Ti to Cd. 

>(mind the "ATOM=  x"-label, which should be a new, not yet present 

>number)

>3) Choose a suitable Rmt and R0for your impurity.

     The Rmt and R0 were set to 2.1 and 0.00010000.

>4) Go through init_lapw, and accept all changes that nn and sgroup 

propose.

 

I init the supercell-system in Origin_SGI_3000. The command and the index as followed:

 

init

next is nn

>   nn  (13:41:04)   please specify nn-bondlength factor: (usually=2)

2

File TiO2.outputnn not changed so no update needed.

-----> DO YOU WANT TO USE THE NEW TiO2.struct_nn file (y/n)

y

riginal struct file saved to TiO2.struct_init

 CREATE A NEW TiO2.inst FILE with PROPER ATOMS

 20 Atoms found: Ti Cd Ti Ti Ti Ti Ti Ti O O O O O O O O O O O O

 An old TiO2.inst file has been found. Do you want to overwrite (y/n)

y

warning: !!! Number of inequivalent atoms has changed.

         !!! Old value= 20     New value= 22

 

warning: !!! Bravais lattice has changed.

 

umber and name of space group: 65 (C m m m)

warning: !!! Number of inequivalent atoms has changed.

         !!! Old value= 20     New value= 22

warning: !!! Bravais lattice has changed.

Processing '/etc/joe/joerc'...done

Processing '/etc/joe/joerc'...done

 

File TiO2.outputsgroup not changed so no update needed.

       sgroup has also produced a new struct file based on your old one.

       If you see warnings above, consider to use the newly generated

       struct file, which you can view (edit) now.

-----> continue with symmetry or edit TiO2.struct_sgroup ? (c/e)

 

e

Processing '/etc/joe/joerc'...done

Processing '/etc/joe/joerc'...done

 

File TiO2.struct_sgroup not changed so no update needed.

-----> Do you want to use the new struct file (and generate new TiO2.inst) ?

(y/n)

y

              14: GGA (Perdew-Wang 91)

13

  SELECT ENERGY to separate core and valence states:

  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)

-6

 STOP LSTART ENDS

 STOP

15.2u 0.0s 0:27 55% 0+0k 0+1io 0pf+0w

Word too long

 

 

The programme stop here. I did not find the output-file of TiCdO2.in2_st, which is necessary for dstart.

 

Thank you in advance!

 

 

Cai


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