<div dir="ltr"><div><div>Dear Prof. Peter,</div><div><br></div><div><br></div><div>I was running a hexagonal structure. The parent structure was conversed without any error.</div><div><br></div><div>Now, I wanted to dope "N" for "O" site in a unit cell of two formula unit. Again, it ran without any error.</div><div><br></div><div>At this point I wanted to see effect of "Ueff" on the band gap as you reported in one of your paper for CuFeO2 (you applied Ueff to get insulating state from metallic one in original unit cell). So I ran LDA+U calculation with SP.</div><div><br></div><div>But I am getting QTL-B Error in second scf cycle.</div><div><br></div><div>I went through almost all the threads discussed on the mailing address and also on FAQ page.</div><div><br></div><div>I tried to put -in1new in the job command and also tried to remove some rows in case.in1c file, but I could not solve the problem.</div><div><br></div><div>Below I am mentioning all necessary information here.</div><div><br></div><div>Could you please suggest me where it the real problem?</div><div><br></div><div>More information:</div><div><br></div><div><br></div><div>[bhamu@gu test]$ <b> cat *.error</b><br></div><div><br></div><div>...... part or errro message........</div><div>L2main - QTL-B Error</div><div>cp: cannot stat `.in.tmp': No such file or directory</div><div>[bhamu@gu test]$ <br></div></div><div><br></div><div>[bhamu@gu test]$ <b>cat 1N_PBE.scf2up</b></div><div>:GAP (global) : 0.0 Ry = 0.0 eV (metal)</div><div>:GAP (this spin): 0.0 Ry = 0.0 eV (metal)</div><div> Bandranges (emin - emax) and occupancy:</div><div>:BAN00032: 32 0.234181 0.256231 1.00000000</div><div>:BAN00033: 33 0.258943 0.283440 1.00000000</div><div>:BAN00034: 34 0.265243 0.292541 1.00000000</div><div>:BAN00035: 35 0.281872 0.307806 1.00000000</div><div>:BAN00036: 36 0.288085 0.323209 1.00000000</div><div>:BAN00037: 37 0.301512 0.335168 1.00000000</div><div>:BAN00038: 38 0.307992 0.349697 1.00000000</div><div>:BAN00039: 39 0.331935 0.376121 1.00000000</div><div>:BAN00040: 40 0.347596 0.405973 1.00000000</div><div>:BAN00041: 41 0.355257 0.430945 1.00000000</div><div>:BAN00042: 42 0.380716 0.436909 0.97895388</div><div>:BAN00043: 43 0.521466 0.774717 0.00000000</div><div>:BAN00044: 44 0.629115 0.797754 0.00000000</div><div>:BAN00045: 45 0.727855 0.858880 0.00000000</div><div>:BAN00046: 46 0.816121 0.907572 0.00000000</div><div>:BAN00047: 47 0.871806 1.046633 0.00000000</div><div> Energy to separate low and high energystates: -0.20670</div><div><br></div><div><br></div><div>:NOE : NUMBER OF ELECTRONS = 83.000</div><div><br></div><div>:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4345293298</div><div>:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5</div><div>[bhamu@gu test]$ <br></div><div><br></div><div>[bhamu@gu test]$ <b>cat 2N_PBE.scf1up</b><br></div><div><div> LDA+U potential added for atom type 2 L= 2 spin up </div><div>:LMAX-WF: 10 Non-Spherical LMAX: 4</div><div><br></div><div> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga1 </div><div>:e__0001: OVERALL ENERGY PARAMETER IS 0.1663</div><div> OVERALL BASIS SET ON ATOM IS LAPW</div><div>:E2_0001: E( 2)= 0.5663</div><div> APW+lo</div><div>:E2_0001: E( 2)= -0.5610 E(BOTTOM)= -0.863 E(TOP)= -0.259 0 1 149</div><div> LOCAL ORBITAL</div><div>:E0_0001: E( 0)= 0.1663</div><div> APW+lo</div><div><br></div><div> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga2 </div><div>:e__0002: OVERALL ENERGY PARAMETER IS 0.1663</div><div> OVERALL BASIS SET ON ATOM IS LAPW</div><div>:E2_0002: E( 2)= 0.5663</div><div> APW+lo</div><div>:E2_0002: E( 2)= -0.5027 E(BOTTOM)= -0.806 E(TOP)= -0.199 0 1 157</div><div> LOCAL ORBITAL</div><div>:E0_0002: E( 0)= 0.1663</div><div> APW+lo</div><div><br></div><div> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu1 </div><div>:e__0003: OVERALL ENERGY PARAMETER IS 0.1663</div><div> OVERALL BASIS SET ON ATOM IS LAPW</div><div>:E1_0003: E( 1)= 0.1663</div><div> APW+lo</div><div>:E1_0003: E( 1)= -4.7658 E(BOTTOM)= -4.955 E(TOP)= -4.577 1 2 153</div><div> LOCAL ORBITAL</div><div>:E2_0003: E( 2)= 0.1991 E(BOTTOM)= -0.323 E(TOP)= 0.721 0 1 151</div><div> APW+lo</div><div><br></div><div> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu2 </div><div>:e__0004: OVERALL ENERGY PARAMETER IS 0.1663</div><div> OVERALL BASIS SET ON ATOM IS LAPW</div><div>:E1_0004: E( 1)= 0.1663</div><div> APW+lo</div><div>:E1_0004: E( 1)= -4.7652 E(BOTTOM)= -4.954 E(TOP)= -4.576 1 2 151</div><div> LOCAL ORBITAL</div><div>:E2_0004: E( 2)= 0.2002 E(BOTTOM)= -0.321 E(TOP)= 0.722 0 1 154</div><div> APW+lo</div><div><br></div><div> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1 </div><div>:e__0005: OVERALL ENERGY PARAMETER IS 0.1663</div><div> OVERALL BASIS SET ON ATOM IS LAPW</div><div>:E0_0005: E( 0)= 0.5663</div><div> APW+lo</div><div>:E0_0005: E( 0)= -0.8579 E(BOTTOM)= -2.500 E(TOP)= 0.784 1 2 263</div><div> LOCAL ORBITAL</div><div>:E1_0005: E( 1)= 0.1663</div><div> APW+lo</div><div><br></div><div> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2 </div><div>:e__0006: OVERALL ENERGY PARAMETER IS 0.1663</div><div> OVERALL BASIS SET ON ATOM IS LAPW</div><div>:E0_0006: E( 0)= 0.5663</div><div> APW+lo</div><div>:E0_0006: E( 0)= -0.8542 E(BOTTOM)= -2.496 E(TOP)= 0.788 1 2 259</div><div> LOCAL ORBITAL</div><div>:E1_0006: E( 1)= 0.1663</div><div> APW+lo</div><div><br></div><div> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 3 </div><div>:e__0007: OVERALL ENERGY PARAMETER IS 0.1663</div><div> OVERALL BASIS SET ON ATOM IS LAPW</div><div>:E0_0007: E( 0)= 0.5663</div><div> APW+lo</div><div>:E0_0007: E( 0)= -0.8112 E(BOTTOM)= -2.453 E(TOP)= 0.831 1 2 264</div><div> LOCAL ORBITAL</div><div>:E1_0007: E( 1)= 0.1663</div><div> APW+lo</div><div><br></div><div> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N 1 </div><div>:e__0008: OVERALL ENERGY PARAMETER IS 0.1663</div><div> OVERALL BASIS SET ON ATOM IS LAPW</div><div>:E0_0008: E( 0)= 0.5663</div><div> APW+lo</div><div>:E0_0008: E( 0)= -1.0700 E(BOTTOM)= -2.221 E(TOP)= -200.000 1 -1 211</div><div> LOCAL ORBITAL</div><div>:E1_0008: E( 1)= 0.1663</div><div> APW+lo</div><div><br></div><div> K= 0.00000 0.00000 0.00000 1</div><div>:RKM : MATRIX SIZE 1195LOs: 64 RKM= 6.97 WEIGHT= 1.00 PGR: </div><div> EIGENVALUES ARE:</div><div>:EIG00001: -4.7318144 -4.7304792 -4.7203634 -4.7203634 -4.7189756</div><div>:EIG00006: -4.7189756 -1.1720240 -1.0887219 -1.0698359 -0.7355016</div><div>:EIG00011: -0.6119027 -0.6119027 -0.5914993 -0.5861038 -0.5861038</div><div>:EIG00016: -0.5383841 -0.5383841 -0.5240571 -0.5040782 -0.5040782</div><div>:EIG00021: -0.1865686 -0.0818015 -0.0292971 0.0851021 0.0851021</div><div>:EIG00026: 0.1080843 0.1080843 0.1290190 0.1377509 0.1377509</div><div>:EIG00031: 0.1629217 0.1692510 0.2412125 0.2412125 0.2420840</div><div>:EIG00036: 0.2420840 0.2447355 0.2447355 0.2874760 0.2874760</div><div>:EIG00041: 0.3660459 0.3660459 0.4708364 0.6271784 0.6517766</div><div>:EIG00046: 0.8269108 0.8365871 0.9504029 1.2289349 1.3048612</div><div> </div><div>:EIG00051: 1.3048612 1.3081817 1.3456058 1.3456058 1.5981178</div><div>:EIG00056: 1.6405507 1.6405507 1.6995215 1.6995215 1.7298064</div><div>:EIG00061: 1.7364526 1.7364526 1.7397191 1.7558580 1.7558580</div><div>:EIG00066: 1.7644399 1.8577514</div><div>:WAR : 5 EIGENVALUES BELOW THE ENERGY -10.20000</div><div> ********************************************************</div><div><br></div><div>:WAR : 5 EIGENVALUES BELOW THE ENERGY -10.20000</div><div>:KPT : NUMBER OF K-POINTS: 32</div><div>[bhamu@gu test]$ </div></div><div><br></div><div><br></div><div><br></div><div><b>Case.in1c file: (part of *.in1c)</b></div><div><br></div><div><div>WFFIL EF=.36626705833333166168 (WFFIL, WFPRI, ENFIL, SUPWF)</div><div> 7.00 10 4 ELPA pxq hm (R-MT*K-MAX,MAX L IN WF,V-NMT,lib,gridshape,hm/lm)</div><div> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</div><div> 2 0.30 0.0000 CONT 1</div><div> 2 -1.09 0.0010 CONT 1</div><div> 0 0.30 0.0000 CONT 1 >>><b> same line is removed just below this row and same was repeated for remaining bottom rows</b></div><div> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</div><div> 2 0.30 0.0000 CONT 1</div><div> 2 -1.09 0.0010 CONT 1</div><div> 0 0.30 0.0000 CONT 1</div><div> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</div><div> 1 0.30 0.0000 CONT 1</div><div> 1 -5.32 0.0001 STOP 1</div><div> 2 0.30 0.0010 CONT 1</div><div><br></div><div> 1 0.30 0.0000 CONT 1</div><div>K-VECTORS FROM UNIT:4 -10.2 1.5 171 emin / de (emax=Ef+de) / nband</div></div><div><br></div><div><br></div><div><br></div><div>case.inorb</div><div><br></div><div><div>[bhamu@gu test]$ <b>vi case.inorb</b> </div><div> 1 1 0 nmod, natorb, ipr</div><div>PRATT 1.0 BROYD/PRATT, mixing</div><div> 2 1 2 iatom nlorb, lorb</div><div> 1 nsic 0..AMF, 1..SIC, 2..HFM</div><div> 0.587975893 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0</div><div>[bhamu@gu test]$ <br></div></div><div><br></div><div><br></div><div><br></div><div><br></div><div>Sincerely</div><div>Bhamu</div>
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