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: bl...@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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