[Wien] ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !

[Zsolt Rak]

Dear Dr. Cottenier and Prof. Blaha,

Thank you for your replies. These are the steps for initializing the 
spin-orbit calculation:

initso

The file UC.in2c has been generated automatically

---->Please select the direction of the moment ( h k l )
                (For R-lattice in R coordinates)(default 0 0 1): 0 0 1
atom 1 is U
atom 2 is C

Select  "number of atoms"  for which you would like to add SO interaction
  (default all atoms, just press "enter" ):

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): 9

---->Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : N
##################################
##################################
  Check the generated UC.inso file (RLOs,...)
  Check the generated UC.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
.129u 0.148s 0:00.27 96.2%     0+0k 0+0io 0pf+0w
  A new structure for SO calculations has been created (_so).
  If you commit it will create new  UC.struct, in1(c), in2c, inc,
  clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous
  calculations)

NOTE: Files for -orb (UC.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 UC.klist is : 0

---->Please enter Number of k-points in full BZ (default: 0): 6 6 6
if: Expression Syntax.

As you see, in the last step, when I try to create the .klist file, some 
sort of error occurs. So, after the S-O initialization I execute x kgen 
to create the .klist, then I run the S-O calculation. I have followed 
Prof. Blaha's suggestion (runsp -so -s lapw1) and it seem that the 
calculation runs fine, without crashing in lapw2, however the "ABBRUCH: 
DIE EFG-MATRIX IST DIE NULLMATRIX !" appears from the second cycle on. I 
am not sure if I the results obtained are correct ...

Thank you,
Zsolt


On 10/30/2010 4:15 AM, Stefaan Cottenier wrote:
>
>> When I add spin-orbit interaction to my calculation (UC and UN) I get
>> the following message after lapw0:
>>
>> ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !
>>
>> Can somebody, please tell me what this is and what should I do to avoid
>> this message. Without spin-orbit, the calculation runs smoothly.
>
> How did you add spin-orbit coupling? I mean: what did you reply to all 
> questions asked by initso_lapw ?
>
> Stefaan
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