I don't think it makes sense to calculate charged cells with a charge of -12. Where should the electrons go ?
I'm also not sure if such a "doping" by oxygen makes any sense.

In addition, while a GGA may converge, a meta-GGA which needs a consistent kinetic energy density tau may not yield a reasonable potential. (or you have made a mistike initializing mbj ?).

On 10/04/2015 06:47 PM, Yocefu Hattori wrote:
Dear Wien2k users,

I'm trying to perform simulations of InN replacing some oxygen atoms
with nitrogen. I've created a supercell with 72 atoms and introduced 12
oxygen atoms. So I removed 12e from case.in2c and then inserted -12 in
case.inm in order to maintain neutrality.
Everything went good for a GGA or LDA calculation, but when I tried to
implement mBJ the following very known problem occurs:

/Error in LAPW1
'SELECT' - no energy limits found for atom 1 L= 1
'SELECT' - E-bottom -200.00000 E-top -200.00000 //
/
My *case.in1c *tested before applying mBJ was:
/
//WFFIL EF=.362400152350 (WFFIL, WFPRI, ENFIL, SUPWF)
5.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.000 CONT 1
1 -5.28 0.001 STOP 1
2 -1.03 0.002 CONT 1
2 0.30 0.000 CONT 1
0 0.30 0.000 CONT 1 /

I tried using overall energy linearization at 0.13 ry and the same
problems occurs. Doing grep :E1_0001 for this *case.scf* I got:

/ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM In1
:e__0001: OVERALL ENERGY PARAMETER IS 0.1329
OVERALL BASIS SET ON ATOM IS LAPW
:E1_0001: E( 1)= 0.1329
APW+lo
:E1_0001: E( 1)= -4.9563 E(BOTTOM)= -5.063 E(TOP)= -4.849 2 3 131
LOCAL ORBITAL
:E2_0001: E( 2)= -0.5665 E(BOTTOM)= -0.990 E(TOP)= -0.143 1 2 141
APW+lo
:E2_0001: E( 2)= 0.1329
LOCAL ORBITAL
:E0_0001: E( 0)= 0.1329
APW+lo/

The*case.output1* is in attachment.

I've searched about this problem on other emails and tested many
options. I'm trying to manually change Linearization Energy for atom 1..
but until now I got no success.

Any help would be welcome.
Thanks.


Yocefu Hattori
University of Sao Paulo - Brazil


_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


--

                                      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
--------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Reply via email to