<html><body><div style="color:; background-color:; font-family:times new roman, new york, times, serif;font-size:12pt"><span lang=""><div id="yiv1110133197yui_3_2_0_18_134154424361472"><span id="yiv1110133197yui_3_2_0_18_134154424361457">Dear sir,</span></div><div><span id="yiv1110133197yui_3_2_0_18_134154424361464"></span> </div><div><span id="yiv1110133197yui_3_2_0_18_134154424361467">I exactly dont know where these itteration files shown in the :log file are kept. But the scf files contains some pf the itteration informations. The following is the 17th iteration of my ZrO2 calculation.</span></div><div><div> </div>
<div>:ITE017: 17. ITERATION</div>
</span><font face="Times New Roman"><span lang="EN">
</span></font><div><span lang=""><font size="3">NATO : 3 INDEPENDENT AND 12 TOTAL ATOMS IN UNITCELL</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div></span></font><div><font size="3"><span lang="">SUBSTANCE: ZrO2</span></font></div><div> </div><div><font size="3"><span lang="">LATTICE = P </span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:POT : POTENTIAL OPTION 5</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:LAT : LATTICE CONSTANTS= 9.73209 9.84548 10.05335 1.571 1.732 1.571</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:VOL : UNIT CELL VOLUME = 950.81035</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div></span></font><div><font size="3"><span lang="">MODE OF CALCULATION IS = RELA</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">NON-SPINPOLARIZED CALCULATION</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:IFFT : FFT-parameters: 80 80 80 Factor: 2.00</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div></span></font><div><font size="3"><span lang="">ATOMNUMBER= 1 Zr VCOUL-ZERO = -0.12600E+00</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:EFG001: EFG = 5.41284 *10**21 V / m**2</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div></span></font><div><font size="3"><span lang="">V20 TOT/SRF= 4.24621 0.02003</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">V22 TOT/SRF= 0.69937 0.00912</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">V22M TOT/SRF= 0.13891 -0.00174</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">V21 TOT/SRF= -1.89512 -0.01612</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">V21M TOT/SRF= 0.30616 0.00278</span></font></div><div><font size="3"><span lang="">-1.75219 0.13891 -1.89512 -2.20656 0.00000 0.00000</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">0.13891 -3.15092 0.30616 0.00000 5.41284 0.00000</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">-1.89512 0.30616 4.90311 0.00000 0.00000 -3.20628</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><font size="3"><span lang=""><div></span></font><font size="3"><span lang="">MAIN DIRECTIONS OF THE EFG 1.0000 -0.2639 -0.2081</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">0.2303 0.0315 1.0000</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">0.2566 1.0000 -0.0864</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:ANG001: ANGLE WITH OLD X-AXIS = 18.6</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div></span><span lang=""><font size="3">:ETA001: ASYMM. ETA = 0.18469</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3"></font></span><font size="3"><span lang="">ATOMNUMBER= 2 O VCOUL-ZERO = 0.64559E+00</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:EFG002: EFG = -0.98256 *10**21 V / m**2</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div></span></font><div><font size="3"><span lang="">V20 TOT/SRF= 0.44419 -0.20504</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">V22 TOT/SRF= -0.52406 0.14258</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">V22M TOT/SRF= 0.41205 -0.77124</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">V21 TOT/SRF= -0.32452 0.07506</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">V21M TOT/SRF= -0.02992 0.55736</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><font size="3"><span lang=""><div></span></font><font size="3"><span lang="">-0.78051 0.41205 -0.32452 -0.98256 0.00000 0.00000</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">0.41205 0.26761 -0.02992 0.00000 0.64577 0.00000</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">-0.32452 -0.02992 0.51290 0.00000 0.00000 0.33679</span></font></div><div><font size="3"><span lang=""></span></font><font size="3"><span lang="">MAIN DIRECTIONS OF THE EFG 1.0000 -0.3654 0.2081</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">-0.3246 -0.4773 1.0000</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">0.2105 1.0000 0.5533</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:ANG002: ANGLE WITH OLD X-AXIS = 22.8</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div></span><span lang=""><font size="3">:ETA002: ASYMM. ETA = 0.31446</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div></span><font size="3"><span lang="">ATOMNUMBER= 3 O VCOUL-ZERO = 0.63865E+00</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:EFG003: EFG = 1.20468 *10**21 V / m**2</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div></span></font><div><font size="3"><span lang="">V20 TOT/SRF= -0.33570 0.06055</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">V22 TOT/SRF= 0.44454 -0.12716</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">V22M TOT/SRF= 0.52706 -0.13794</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">V21 TOT/SRF= -0.63483 -0.02209</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">V21M TOT/SRF= -0.33100 -0.20650</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><font size="3"><span lang=""><div></span></font><font size="3"><span lang="">0.63836 0.52706 -0.63483 1.20468 0.00000 0.00000</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">0.52706 -0.25072 -0.33100 0.00000 -0.49171 0.00000</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">-0.63483 -0.33100 -0.38763 0.00000 0.00000 -0.71297</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><font size="3"><span lang=""><div></span></font><font size="3"><span lang="">MAIN DIRECTIONS OF THE EFG 1.0000 -0.5441 0.3431</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">0.4753 1.0000 0.3249</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">-0.4975 -0.1383 1.0000</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:ANG003: ANGLE WITH OLD X-AXIS = 32.7</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3"></font></span><span lang=""><font size="3">:ETA003: ASYMM. ETA = 0.18366</font></span></div><div><font size="3"><span lang="">HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:FHF001: 1.ATOM 278.324 210.815 -32.932 178.708</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div></span><font size="3"><span lang="">HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:FHF002: 2.ATOM 94.972 -34.235 -21.518 -85.934</font></span></div><div><font size="3"><span lang="">HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:FHF003: 3.ATOM 112.901 -107.638 6.046 33.525</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div></span><span lang=""><font size="3">:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2358486E-02</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.2358486E-02</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.9390908E-03</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.9390908E-03</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4710303E-03</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.4710303E-03</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:DEN : DENSITY INTEGRAL = -12342.87558465 (Ry)</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div></span></font><div><font size="3"><span lang="">ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.36986 0.36986</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
<div> </div></span></font><div><font size="3"><span lang="">ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.51341 -0.51341</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:VZERO:v0,v0c,v0x -0.42742 0.36986 -0.79728 v5,v5c,v5x -0.42742 0.36986 -0.79728</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:VZERY:v0,v0c,v0x -1.32299 -0.51341 -0.80958 v5,v5c,v5x -1.32299 -0.51341 -0.80958</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:VZERX:v0,v0c,v0x -0.32865 0.50338 -0.83203 v5,v5c,v5x -0.78281 0.13573 -0.91854</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3"></font></span><font size="3"><span lang="">ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Zr </span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:e__0001: OVERALL ENERGY PARAMETER IS 0.2874</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div></span></font><div><font size="3"><span lang="">OVERALL BASIS SET ON ATOM IS LAPW</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:E0_0001: E( 0)= 0.2874</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div></span></font><div><font size="3"><span lang="">LAPW</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:E0_0001: E( 0)= -3.0325 E(BOTTOM)= -3.655 E(TOP)= -2.410</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div></span></font><div><font size="3"><span lang="">LOCAL ORBITAL</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:E1_0001: E( 1)= -1.3450 E(BOTTOM)= -2.248 E(TOP)= -0.442</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div></span></font><div><font size="3"><span lang="">LAPW</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:E1_0001: E( 1)= 0.2874</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div></span></font><div><font size="3"><span lang="">LOCAL ORBITAL</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:E2_0001: E( 2)= 0.2874 E(BOTTOM)= -0.063 E(TOP)= -200.000</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div></span></font><div><font size="3"><span lang="">LAPW</span></font></div><div> </div><div><font size="3"><span lang="">ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O </span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:e__0002: OVERALL ENERGY PARAMETER IS 0.2874</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div></span></font><div><font size="3"><span lang="">OVERALL BASIS SET ON ATOM IS LAPW</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:E0_0002: E( 0)= -0.6530 E(BOTTOM)= -1.576 E(TOP)= 0.270</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div></span></font><div><font size="3"><span lang="">LAPW</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:E0_0002: E( 0)= 0.2874</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div></span></font><div><font size="3"><span lang="">LOCAL ORBITAL</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:E1_0002: E( 1)= 0.2874</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div></span></font><div><font size="3"><span lang="">LAPW</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><font size="3"><span lang=""><div></span></font><font size="3"><span lang="">ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O </span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:e__0003: OVERALL ENERGY PARAMETER IS 0.2874</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div></span></font><div><font size="3"><span lang="">OVERALL BASIS SET ON ATOM IS LAPW</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:E0_0003: E( 0)= -0.6700 E(BOTTOM)= -1.590 E(TOP)= 0.250</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div></span></font><div><font size="3"><span lang="">LAPW</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:E0_0003: E( 0)= 0.2874</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div></span></font><div><font size="3"><span lang="">LOCAL ORBITAL</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:E1_0003: E( 1)= 0.2874</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div></span></font><div><font size="3"><span lang="">LAPW</span></font></div><div><font size="3"><span lang="">K= 0.25000 0.25000 0.25000 1</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:RKM : MATRIX SIZE 1464LOs: 24 RKM= 8.00 WEIGHT= 4.00 PGR: </font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div></span></font><div><font size="3"><span lang="">EIGENVALUES ARE:</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:EIG00001: -2.9631997 -2.9614956 -2.9607545 -2.9597513 -1.3900559</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:EIG00006: -1.3876024 -1.3860460 -1.3759517 -1.3715795 -1.3704205</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:EIG00011: -1.3583027 -1.3544577 -1.3519274 -1.3503233 -1.3484535</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:EIG00016: -1.3454653 -0.7112512 -0.6793659 -0.6726172 -0.6637551</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:EIG00021: -0.6330967 -0.6311095 -0.6288649 -0.6170523 0.1613677</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:EIG00026: 0.1947020 0.2007997 0.2045033 0.2197929 0.2375885</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:EIG00031: 0.2499002 0.2557772 0.2821538 0.2909532 0.3129684</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:EIG00036: 0.3251620 0.3518413 0.3668857 0.3747604 0.3858650</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:EIG00041: 0.4014115 0.4143708 0.4243828 0.4307567 0.4348442</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:EIG00046: 0.4591275 0.4612036 0.4873698 0.7930204 0.8323672</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div>
</span></font><span lang=""><div><font size="3">:EIG00051: 0.8416845 0.8661977 0.8809937 0.8967024 0.9221802</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:EIG00056: 0.9344638 0.9463083 0.9708439 0.9970499 1.0198908</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:EIG00061: 1.0542748 1.0618796 1.0940323 1.1030579 1.1194174</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:EIG00066: 1.1460744 1.1742756 1.1850644 1.2256400 1.3066237</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:EIG00071: 1.3347101 1.3643998 1.4680921 1.5073836 1.5172594</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:EIG00076: 1.5801204 1.6235375 1.6481524 1.6647001 1.7130850</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:EIG00081: 1.7309907 1.7861614 1.8137344 1.8343676 1.8553003</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:EIG00086: 1.8781934 1.9208144 1.9460907 1.9873445 2.0074213</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:EIG00091: 2.0216925 2.0478855 2.0556019 2.0941404 2.1355366</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:EIG00096: 2.1381112 2.1899308 2.2062182 2.2379820 2.2474402</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div>
</span></font><span lang=""><div><font size="3">:EIG00101: 2.2663353 2.3141067 2.3514710 2.3770118 2.4226884</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:EIG00106: 2.4259697 2.4587686 2.4791664 2.4968443</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div></span></font><div><font size="3"><span lang="">********************************************************</span></font></div><div><font face="Times New Roman"><span lang="EN"> </div>
</span></font><span lang=""><div><font size="3">:KPT : NUMBER OF K-POINTS: 2</font></div><font size="3">
</font></span><font size="3" face="Times New Roman"><span lang="EN">
</span></font><span lang=""><div><font size="3">:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5</font></div><font size="3">
</font></span><font face="Times New Roman"><span lang="EN"><font size="3">
</font><div> </div></span></font><div><font size="3"><span lang="">Insulator, EF-inconsistency corrected</span></font></div><font size="3">
</font><font face="Times New Roman"><span lang="EN">
</span></font><font size="3"><span lang=""><div>:GAP : 0.3057 Ry = 4.157 eV (provided you have a proper k-mesh)</div><div> </div><div id="yiv1110133197yui_3_2_0_18_134154424361445">I also want to know which band structure is plotted after running the mBJ potential, i.e, before running mbj or after running mbj or do we have any choice of plotting?</div><div> </div><div>Please help</div></span></font></div><div> </div><div>Yours sincerely</div><div>Jameson Maibam</div></div></body></html>