<div dir="ltr"><div class="gmail_extra">Thank you Prof. Peter,</div><div class="gmail_extra"><br></div><div class="gmail_extra"><br></div><div class="gmail_extra"><div class="gmail_quote"><br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">You are not showing the most important information at the bottom of the scf2up/dn files, where it tells you for which atom and l-value the qtlb-error occurs.<br></blockquote><div><br></div><div><br></div><div>I mentioned entire message that I got. </div><div><br></div><div>What I did is: I applied U with Ga instead of Ca. That gave me problem. Now scf met convergence criteria.</div><div><br></div><div><br></div><div><br></div><div>Thank you very much.</div><div><br></div><div>Bhamu</div><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<br>
What I can see is:<br>
<br>
You have a "5 eigenvalues below" message which is already an indication that something has gone wrong.<br>
<br>
And most importantly, you seem to apply U only to Ga2 ?????<br>
<br>
Is this what you really want ???<br>
<br>
Am 28.01.2017 um 20:31 schrieb Dr. K. C. Bhamu:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Prof. Peter,<br>
<br>
<br>
I was running a hexagonal structure. The parent structure was conversed<br>
without any error.<br>
<br>
Now, I wanted to dope "N" for "O" site in a unit cell of two formula<br>
unit. Again, it ran without any error.<br>
<br>
At this point I wanted to see effect of "Ueff" on the band gap as you<br>
reported in one of your paper for CuFeO2 (you applied Ueff to get<br>
insulating state from metallic one in original unit cell). So I ran<br>
LDA+U calculation with SP.<br>
<br>
But I am getting QTL-B Error in second scf cycle.<br>
<br>
I went through almost all the threads discussed on the mailing address<br>
and also on FAQ page.<br>
<br>
I tried to put -in1new in the job command and also tried to remove some<br>
rows in case.in1c file, but I could not solve the problem.<br>
<br>
Below I am mentioning all necessary information here.<br>
<br>
Could you please suggest me where it the real problem?<br>
<br>
More information:<br>
<br>
<br>
[bhamu@gu test]$ * cat *.error*<br>
<br>
...... part or errro message........<br>
L2main - QTL-B Error<br>
cp: cannot stat `.in.tmp': No such file or directory<br>
[bhamu@gu test]$<br>
<br>
[bhamu@gu test]$ *cat 1N_PBE.scf2up*<br>
:GAP (global) : 0.0 Ry = 0.0 eV (metal)<br>
:GAP (this spin): 0.0 Ry = 0.0 eV (metal)<br>
Bandranges (emin - emax) and occupancy:<br>
:BAN00032: 32 0.234181 0.256231 1.00000000<br>
:BAN00033: 33 0.258943 0.283440 1.00000000<br>
:BAN00034: 34 0.265243 0.292541 1.00000000<br>
:BAN00035: 35 0.281872 0.307806 1.00000000<br>
:BAN00036: 36 0.288085 0.323209 1.00000000<br>
:BAN00037: 37 0.301512 0.335168 1.00000000<br>
:BAN00038: 38 0.307992 0.349697 1.00000000<br>
:BAN00039: 39 0.331935 0.376121 1.00000000<br>
:BAN00040: 40 0.347596 0.405973 1.00000000<br>
:BAN00041: 41 0.355257 0.430945 1.00000000<br>
:BAN00042: 42 0.380716 0.436909 0.97895388<br>
:BAN00043: 43 0.521466 0.774717 0.00000000<br>
:BAN00044: 44 0.629115 0.797754 0.00000000<br>
:BAN00045: 45 0.727855 0.858880 0.00000000<br>
:BAN00046: 46 0.816121 0.907572 0.00000000<br>
:BAN00047: 47 0.871806 1.046633 0.00000000<br>
Energy to separate low and high energystates: -0.20670<br>
<br>
<br>
:NOE : NUMBER OF ELECTRONS = 83.000<br>
<br>
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.4345293298<br>
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5<br>
[bhamu@gu test]$<br>
<br>
[bhamu@gu test]$ *cat 2N_PBE.scf1up*<br>
LDA+U potential added for atom type 2 L= 2 spin up<br>
:LMAX-WF: 10 Non-Spherical LMAX: 4<br>
<br>
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga1<br>
:e__0001: OVERALL ENERGY PARAMETER IS 0.1663<br>
OVERALL BASIS SET ON ATOM IS LAPW<br>
:E2_0001: E( 2)= 0.5663<br>
APW+lo<br>
:E2_0001: E( 2)= -0.5610 E(BOTTOM)= -0.863 E(TOP)= -0.259 0<br>
1 149<br>
LOCAL ORBITAL<br>
:E0_0001: E( 0)= 0.1663<br>
APW+lo<br>
<br>
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga2<br>
:e__0002: OVERALL ENERGY PARAMETER IS 0.1663<br>
OVERALL BASIS SET ON ATOM IS LAPW<br>
:E2_0002: E( 2)= 0.5663<br>
APW+lo<br>
:E2_0002: E( 2)= -0.5027 E(BOTTOM)= -0.806 E(TOP)= -0.199 0<br>
1 157<br>
LOCAL ORBITAL<br>
:E0_0002: E( 0)= 0.1663<br>
APW+lo<br>
<br>
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu1<br>
:e__0003: OVERALL ENERGY PARAMETER IS 0.1663<br>
OVERALL BASIS SET ON ATOM IS LAPW<br>
:E1_0003: E( 1)= 0.1663<br>
APW+lo<br>
:E1_0003: E( 1)= -4.7658 E(BOTTOM)= -4.955 E(TOP)= -4.577 1<br>
2 153<br>
LOCAL ORBITAL<br>
:E2_0003: E( 2)= 0.1991 E(BOTTOM)= -0.323 E(TOP)= 0.721 0<br>
1 151<br>
APW+lo<br>
<br>
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu2<br>
:e__0004: OVERALL ENERGY PARAMETER IS 0.1663<br>
OVERALL BASIS SET ON ATOM IS LAPW<br>
:E1_0004: E( 1)= 0.1663<br>
APW+lo<br>
:E1_0004: E( 1)= -4.7652 E(BOTTOM)= -4.954 E(TOP)= -4.576 1<br>
2 151<br>
LOCAL ORBITAL<br>
:E2_0004: E( 2)= 0.2002 E(BOTTOM)= -0.321 E(TOP)= 0.722 0<br>
1 154<br>
APW+lo<br>
<br>
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1<br>
:e__0005: OVERALL ENERGY PARAMETER IS 0.1663<br>
OVERALL BASIS SET ON ATOM IS LAPW<br>
:E0_0005: E( 0)= 0.5663<br>
APW+lo<br>
:E0_0005: E( 0)= -0.8579 E(BOTTOM)= -2.500 E(TOP)= 0.784 1<br>
2 263<br>
LOCAL ORBITAL<br>
:E1_0005: E( 1)= 0.1663<br>
APW+lo<br>
<br>
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2<br>
:e__0006: OVERALL ENERGY PARAMETER IS 0.1663<br>
OVERALL BASIS SET ON ATOM IS LAPW<br>
:E0_0006: E( 0)= 0.5663<br>
APW+lo<br>
:E0_0006: E( 0)= -0.8542 E(BOTTOM)= -2.496 E(TOP)= 0.788 1<br>
2 259<br>
LOCAL ORBITAL<br>
:E1_0006: E( 1)= 0.1663<br>
APW+lo<br>
<br>
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 3<br>
:e__0007: OVERALL ENERGY PARAMETER IS 0.1663<br>
OVERALL BASIS SET ON ATOM IS LAPW<br>
:E0_0007: E( 0)= 0.5663<br>
APW+lo<br>
:E0_0007: E( 0)= -0.8112 E(BOTTOM)= -2.453 E(TOP)= 0.831 1<br>
2 264<br>
LOCAL ORBITAL<br>
:E1_0007: E( 1)= 0.1663<br>
APW+lo<br>
<br>
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N 1<br>
:e__0008: OVERALL ENERGY PARAMETER IS 0.1663<br>
OVERALL BASIS SET ON ATOM IS LAPW<br>
:E0_0008: E( 0)= 0.5663<br>
APW+lo<br>
:E0_0008: E( 0)= -1.0700 E(BOTTOM)= -2.221 E(TOP)= -200.000 1<br>
-1 211<br>
LOCAL ORBITAL<br>
:E1_0008: E( 1)= 0.1663<br>
APW+lo<br>
<br>
K= 0.00000 0.00000 0.00000 1<br>
:RKM : MATRIX SIZE 1195LOs: 64 RKM= 6.97 WEIGHT= 1.00 PGR:<br>
EIGENVALUES ARE:<br>
:EIG00001: -4.7318144 -4.7304792 -4.7203634 -4.7203634<br>
-4.7189756<br>
:EIG00006: -4.7189756 -1.1720240 -1.0887219 -1.0698359<br>
-0.7355016<br>
:EIG00011: -0.6119027 -0.6119027 -0.5914993 -0.5861038<br>
-0.5861038<br>
:EIG00016: -0.5383841 -0.5383841 -0.5240571 -0.5040782<br>
-0.5040782<br>
:EIG00021: -0.1865686 -0.0818015 -0.0292971 0.0851021<br>
0.0851021<br>
:EIG00026: 0.1080843 0.1080843 0.1290190 0.1377509<br>
0.1377509<br>
:EIG00031: 0.1629217 0.1692510 0.2412125 0.2412125<br>
0.2420840<br>
:EIG00036: 0.2420840 0.2447355 0.2447355 0.2874760<br>
0.2874760<br>
:EIG00041: 0.3660459 0.3660459 0.4708364 0.6271784<br>
0.6517766<br>
:EIG00046: 0.8269108 0.8365871 0.9504029 1.2289349<br>
1.3048612<br>
<br>
:EIG00051: 1.3048612 1.3081817 1.3456058 1.3456058<br>
1.5981178<br>
:EIG00056: 1.6405507 1.6405507 1.6995215 1.6995215<br>
1.7298064<br>
:EIG00061: 1.7364526 1.7364526 1.7397191 1.7558580<br>
1.7558580<br>
:EIG00066: 1.7644399 1.8577514<br>
:WAR : 5 EIGENVALUES BELOW THE ENERGY -10.20000<br>
*****************************<wbr>***************************<br>
<br>
:WAR : 5 EIGENVALUES BELOW THE ENERGY -10.20000<br>
:KPT : NUMBER OF K-POINTS: 32<br>
[bhamu@gu test]$<br>
<br>
<br>
<br>
*Case.in1c file: (part of *.in1c)*<br>
<br>
WFFIL EF=.36626705833333166168 (WFFIL, WFPRI, ENFIL, SUPWF)<br>
7.00 10 4 ELPA pxq hm (R-MT*K-MAX,MAX L IN<br>
WF,V-NMT,lib,gridshape,hm/lm)<br>
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global<br>
APW/LAPW)<br>
2 0.30 0.0000 CONT 1<br>
2 -1.09 0.0010 CONT 1<br>
0 0.30 0.0000 CONT 1<br>
>>>*same line is removed just below this row and<br>
same was repeated for remaining bottom rows*<br>
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global<br>
APW/LAPW)<br>
2 0.30 0.0000 CONT 1<br>
2 -1.09 0.0010 CONT 1<br>
0 0.30 0.0000 CONT 1<br>
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global<br>
APW/LAPW)<br>
1 0.30 0.0000 CONT 1<br>
1 -5.32 0.0001 STOP 1<br>
2 0.30 0.0010 CONT 1<br>
<br>
1 0.30 0.0000 CONT 1<br>
K-VECTORS FROM UNIT:4 -10.2 1.5 171 emin / de (emax=Ef+de) /<br>
nband<br>
<br>
<br>
<br>
case.inorb<br>
<br>
[bhamu@gu test]$ *vi case.inorb*<br>
1 1 0 nmod, natorb, ipr<br>
PRATT 1.0 BROYD/PRATT, mixing<br>
2 1 2 iatom nlorb, lorb<br>
1 nsic 0..AMF, 1..SIC, 2..HFM<br>
0.587975893 0.00 U J (Ry) Note: we recommend to use U_eff =<br>
U-J and J=0<br>
[bhamu@gu test]$<br>
<br>
<br>
<br>
<br>
Sincerely<br>
Bhamu<br>
<br>
<br>
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</font></span></blockquote><span class="HOEnZb"><font color="#888888">
<br>
-- <br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
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</font></span></blockquote></div><br></div></div>