[Wien] energy parameter in the case.in1 can be adjusted based on what parameters ?

Mon Nov 3 12:46:29 CET 2014

Thank you so much dear Dr. Blaha
For a better conclusion, I should mention this points:
1. In addition of the Zn K edge in the bulk of ZnO, I want to simulate Zn K edge in the sheet of ZnO, in a different process. I constructed ZnO sheet with increasing the lattice parameter in the z-direction and relaxing it.
2. The automatically determined RMT of Zn atoms in wien2k (1.9 a.u.) lead to leak out the valence charge. With a 2.2 a.u. RMT, this is rectified. Therefore, in order to prevent the overlapping of atomic spheres, I have to decrease the RMT of O atoms.
3. By means of the energy parameter -1.3 for 3d electrons of Zn atom, the scf iterations show a high fluctuation in charge density for ZnO sheet, bot no in the case of ZnO bulk.
Does only an increase in RMT of O atoms rectify the problem in the Zn K edge in sheet structure?

      From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
 To: "wie >> A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at> 
 Sent: Sunday, November 2, 2014 10:56 PM
 Subject: Re: [Wien] energy parameter in the case.in1 can be adjusted based on what parameters ?

Your messages are too large for the mailing list. Why are you sending 
all default inputs ? And  switch-off "html" in your mailing system, 
send plain text.

It is NOT necessarily a problem, if the calculations do not converge in 
40 cycles.  Just add another  run_lapw -NI

struct file:  What do you want to simulate ??  Some core-hole 
calculation for which system ?? You made a 3x3x3 supercell, still 
representing "bulk". What means "sheet" ??  Did you look how this 
structure looks like ? It does not make sense if a cell is much larger 
in one dimension than in the others (unless you simulate a surface with 
vaccum) and as you can see, there's no vacuum.

And how did you get these RMTs ?  The wien2k-setup does not give such 
radii....

Yes, you noticed correctly that the E(TOP) was not found for O-2s and 
E-s was set to -1.46. (this is because of your small O-spheres).
However, you have to check where the O-2s eigenvalues are (either form 
scf1 or from scf2) and only then know if this is a problem:

          Q-s-low E-s-low  Q-p-low E-p-low  Q-d-low E-d-low  Q-f-low 
E-f-low
:EPL042:  1.2252 -1.3890    0.0004 -1.3907    0.0001 -1.3905    0.0000 
10.0000
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi 
E-f-hi
:EPH042:  0.0422 -0.3678    2.7020 -0.3145    0.0041 -0.4616    0.0005 
-0.4702

Apparently, they are around -1.389 Ry and your E-parameter of -1.46 is ok.

> ---------------
> Now, this problem has occurred for *ZnO sheet*. At first, I applied
> above change in the case.in1c for ZnO sheet. It results:
> Up to 40 cycles, scf is not converged.
> I have found that this problem refers to the E(TOP) of O atoms, now.
> Because, in the case.scf1, E(TOP) for O atoms cannot be found:
> Grep E0_00* *scf:
>            ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  O 1
> :e__0022: OVERALL ENERGY PARAMETER IS  -0.3284
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0022: E( 0)=  -1.4600  E(BOTTOM)=  -3.399 E(TOP)= *-200.000*  1
> -1  270
> APW+lo
> :E0_0022: E( 0)=  -0.3284
> LOCAL ORBITAL
> :E1_0022: E( 1)=  -0.3284
> APW+lo
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  O 2
> :e__0023: OVERALL ENERGY PARAMETER IS  -0.3284
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0023: E( 0)=  -1.4600  E(BOTTOM)=  -3.580 E(TOP)= -*200.000*  1
> -1  276
> APW+lo
> :E0_0023: E( 0)=  -0.3284
> LOCAL ORBITAL
> :E1_0023: E( 1)=  -0.3284
> APW+lo
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  O 3
> :e__0024: OVERALL ENERGY PARAMETER IS  -0.3284
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0024: E( 0)=  -1.4600  E(BOTTOM)=  -3.580 E(TOP)= *-200.000*  1
> -1  278
> APW+lo
> :E0_0024: E( 0)=  -0.3284
> LOCAL ORBITAL
> :E1_0024: E( 1)=  -0.3284
> APW+lo
> ------------------
> and case.scf2 shows:
> ----------------
> :FER  : F E R M I - ENERGY(TETRAH.M.)= *-0.1445746687*
> ------------------
> My question is:
>
> According to case.scf1, what parameter energy is suitable for O atoms?
> and it is selected based on what parameters? (I WANT TO LEARN IT FOR
> HEREAFTER, IN ORDER TO USE WHEN IT IS NEEDED)
> For a convenience, I have attached case.scf1, case.scf2, case.struct,
> case.in1c, case.inc and case.inm.
>
> I need your help, please.
> Thank you so so much
> The best
> Hajar
>

-- 

                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300            FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:  http://www.imc.tuwien.ac.at/staff/tc_group_e.php

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