[Wien] case.indm or case.indmc

[Rocquefelte]

Dear Ahmad,

About Ebottom, here is the reply of Peter Blaha for a similar question 
sometimes ago :

>/  I want to calculate some properties of compounds which contain 
/>/ lanthanide atom but I find E(TOP)= -200.000 in the E(2) for the Ce. 
/
It means that it cannot find an E(TOP) energy in a reasonable energy 
interval. Since it is for a valence state, it does not matter at all.

About E(TOP) and E(bottom) see the UG or
http://www.wien2k.at/events/ws2008/talks/Blaha.pdf

About case.indm and case.indmc, the file case.indmc is exactly the same than the file case.indm except that it is for calculations without inversion center (complex version). 

Regards

Xavier





Ahmad Ranjbar a écrit :
> Dear WIEN2K users,
>
> I have some small questions.I am wondering if anyone can reply me.
>
>
> 1- My system is graphene sheet. The following is the case.in1 file.
>
>
> ----------------- top of file: 
> case.in1------------------------------------------------------------------------------
> WFFIL        (WFPRI, SUPWF)
>   7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>   0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
> APW/LAPW)
>  0   -0.78      0.010 CONT 1
>  0    0.30      0.000 CONT 1
>  1    0.30      0.000 CONT 1
> K-VECTORS FROM UNIT:4   -9.0       2.0    7   red   emin/emax/nband
> ------------------bottom of 
> file--------------------------------------------------------------------------------------
>
> I put some part of the last iteration of case.scf file here:
>
> ------------------------------------------------------------------------------------------------------------
>           ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  C 1
> :e__0001: OVERALL ENERGY PARAMETER IS    0.3000
>           OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0001: E( 0)=   -0.7800   E*(BOTTOM)=   -1.760  * *E(TOP)= -200.000*
>              APW+lo
> :E0_0001: E( 0)=    0.3000
>              LOCAL ORBITAL
> :E1_0001: E( 1)=    0.3000
>              APW+lo
>
>        K=   0.00000   0.00000   0.00000            1
> :RKM  : MATRIX SIZE  221LOs:  10  RKM= 6.81  WEIGHT= 1.00  PGR:
>        EIGENVALUES ARE:
> :EIG00001:      -0.7960186    0.4854188    0.4854189    0.4943940   
>  1.3050301
> :EIG00006:       1.3050303    1.4322420    1.5433034    1.7005535
> ------------------------------------------------------------------------------------------------------------
>
> As you see, E(TOP) is smaller than E(BOTTOM)!!!!!! and it remain at 
> the initial value set to -200.
> I think that during scf cycle and searching up and down in energy 
> starting with /El=/ -0.78,  both Etop and Ebottom could not to be found.
>
> I am just wondering is it right or not? How can i fix this problem. Is 
> WIEN2K results sensitive  to parameters located in *case.in1*?
>
>
>
>
> 2) When i use w2web to initialize a LAPWDM SCF calculation, i need to 
> edit an input file for LAPWDM as follow:
>
> ------------------ top of file: case.indm --------------------
> -9. Emin cutoff energy
> 1 number of atoms for which density matrix is calculated
> 1 1 2 index of 1st atom, number of L’s, L1
> 0 0 r-index, (l,s)-index
> ------------------- bottom of file ------------------------
>
>
> But when i use terminal to submit my job, there is an error which says 
> there is no case.indmc file.
>
> What is the problem? Is there any difference between case.indm  and 
>  case.indmc?
>
>
>
> Thank you very much for your cooperation?
>
>
>
> ------------------------------------------------------------------------
>
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