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
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