[Wien] L2main - QTL-B Error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Jan 30 16:45:24 CET 2017
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.
What I can see is:
You have a "5 eigenvalues below" message which is already an indication
that something has gone wrong.
And most importantly, you seem to apply U only to Ga2 ?????
Is this what you really want ???
Am 28.01.2017 um 20:31 schrieb Dr. K. C. Bhamu:
> Dear Prof. Peter,
>
>
> I was running a hexagonal structure. The parent structure was conversed
> without any error.
>
> Now, I wanted to dope "N" for "O" site in a unit cell of two formula
> unit. Again, it ran without any error.
>
> 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.
>
> But I am getting QTL-B Error in second scf cycle.
>
> I went through almost all the threads discussed on the mailing address
> and also on FAQ page.
>
> 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.
>
> Below I am mentioning all necessary information here.
>
> Could you please suggest me where it the real problem?
>
> More information:
>
>
> [bhamu at gu test]$ * cat *.error*
>
> ...... part or errro message........
> L2main - QTL-B Error
> cp: cannot stat `.in.tmp': No such file or directory
> [bhamu at gu test]$
>
> [bhamu at gu test]$ *cat 1N_PBE.scf2up*
> :GAP (global) : 0.0 Ry = 0.0 eV (metal)
> :GAP (this spin): 0.0 Ry = 0.0 eV (metal)
> Bandranges (emin - emax) and occupancy:
> :BAN00032: 32 0.234181 0.256231 1.00000000
> :BAN00033: 33 0.258943 0.283440 1.00000000
> :BAN00034: 34 0.265243 0.292541 1.00000000
> :BAN00035: 35 0.281872 0.307806 1.00000000
> :BAN00036: 36 0.288085 0.323209 1.00000000
> :BAN00037: 37 0.301512 0.335168 1.00000000
> :BAN00038: 38 0.307992 0.349697 1.00000000
> :BAN00039: 39 0.331935 0.376121 1.00000000
> :BAN00040: 40 0.347596 0.405973 1.00000000
> :BAN00041: 41 0.355257 0.430945 1.00000000
> :BAN00042: 42 0.380716 0.436909 0.97895388
> :BAN00043: 43 0.521466 0.774717 0.00000000
> :BAN00044: 44 0.629115 0.797754 0.00000000
> :BAN00045: 45 0.727855 0.858880 0.00000000
> :BAN00046: 46 0.816121 0.907572 0.00000000
> :BAN00047: 47 0.871806 1.046633 0.00000000
> Energy to separate low and high energystates: -0.20670
>
>
> :NOE : NUMBER OF ELECTRONS = 83.000
>
> :FER : F E R M I - ENERGY(TETRAH.M.)= 0.4345293298
> :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
> [bhamu at gu test]$
>
> [bhamu at gu test]$ *cat 2N_PBE.scf1up*
> LDA+U potential added for atom type 2 L= 2 spin up
> :LMAX-WF: 10 Non-Spherical LMAX: 4
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga1
> :e__0001: OVERALL ENERGY PARAMETER IS 0.1663
> OVERALL BASIS SET ON ATOM IS LAPW
> :E2_0001: E( 2)= 0.5663
> APW+lo
> :E2_0001: E( 2)= -0.5610 E(BOTTOM)= -0.863 E(TOP)= -0.259 0
> 1 149
> LOCAL ORBITAL
> :E0_0001: E( 0)= 0.1663
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ga2
> :e__0002: OVERALL ENERGY PARAMETER IS 0.1663
> OVERALL BASIS SET ON ATOM IS LAPW
> :E2_0002: E( 2)= 0.5663
> APW+lo
> :E2_0002: E( 2)= -0.5027 E(BOTTOM)= -0.806 E(TOP)= -0.199 0
> 1 157
> LOCAL ORBITAL
> :E0_0002: E( 0)= 0.1663
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu1
> :e__0003: OVERALL ENERGY PARAMETER IS 0.1663
> OVERALL BASIS SET ON ATOM IS LAPW
> :E1_0003: E( 1)= 0.1663
> APW+lo
> :E1_0003: E( 1)= -4.7658 E(BOTTOM)= -4.955 E(TOP)= -4.577 1
> 2 153
> LOCAL ORBITAL
> :E2_0003: E( 2)= 0.1991 E(BOTTOM)= -0.323 E(TOP)= 0.721 0
> 1 151
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu2
> :e__0004: OVERALL ENERGY PARAMETER IS 0.1663
> OVERALL BASIS SET ON ATOM IS LAPW
> :E1_0004: E( 1)= 0.1663
> APW+lo
> :E1_0004: E( 1)= -4.7652 E(BOTTOM)= -4.954 E(TOP)= -4.576 1
> 2 151
> LOCAL ORBITAL
> :E2_0004: E( 2)= 0.2002 E(BOTTOM)= -0.321 E(TOP)= 0.722 0
> 1 154
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 1
> :e__0005: OVERALL ENERGY PARAMETER IS 0.1663
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0005: E( 0)= 0.5663
> APW+lo
> :E0_0005: E( 0)= -0.8579 E(BOTTOM)= -2.500 E(TOP)= 0.784 1
> 2 263
> LOCAL ORBITAL
> :E1_0005: E( 1)= 0.1663
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 2
> :e__0006: OVERALL ENERGY PARAMETER IS 0.1663
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0006: E( 0)= 0.5663
> APW+lo
> :E0_0006: E( 0)= -0.8542 E(BOTTOM)= -2.496 E(TOP)= 0.788 1
> 2 259
> LOCAL ORBITAL
> :E1_0006: E( 1)= 0.1663
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O 3
> :e__0007: OVERALL ENERGY PARAMETER IS 0.1663
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0007: E( 0)= 0.5663
> APW+lo
> :E0_0007: E( 0)= -0.8112 E(BOTTOM)= -2.453 E(TOP)= 0.831 1
> 2 264
> LOCAL ORBITAL
> :E1_0007: E( 1)= 0.1663
> APW+lo
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM N 1
> :e__0008: OVERALL ENERGY PARAMETER IS 0.1663
> OVERALL BASIS SET ON ATOM IS LAPW
> :E0_0008: E( 0)= 0.5663
> APW+lo
> :E0_0008: E( 0)= -1.0700 E(BOTTOM)= -2.221 E(TOP)= -200.000 1
> -1 211
> LOCAL ORBITAL
> :E1_0008: E( 1)= 0.1663
> APW+lo
>
> K= 0.00000 0.00000 0.00000 1
> :RKM : MATRIX SIZE 1195LOs: 64 RKM= 6.97 WEIGHT= 1.00 PGR:
> EIGENVALUES ARE:
> :EIG00001: -4.7318144 -4.7304792 -4.7203634 -4.7203634
> -4.7189756
> :EIG00006: -4.7189756 -1.1720240 -1.0887219 -1.0698359
> -0.7355016
> :EIG00011: -0.6119027 -0.6119027 -0.5914993 -0.5861038
> -0.5861038
> :EIG00016: -0.5383841 -0.5383841 -0.5240571 -0.5040782
> -0.5040782
> :EIG00021: -0.1865686 -0.0818015 -0.0292971 0.0851021
> 0.0851021
> :EIG00026: 0.1080843 0.1080843 0.1290190 0.1377509
> 0.1377509
> :EIG00031: 0.1629217 0.1692510 0.2412125 0.2412125
> 0.2420840
> :EIG00036: 0.2420840 0.2447355 0.2447355 0.2874760
> 0.2874760
> :EIG00041: 0.3660459 0.3660459 0.4708364 0.6271784
> 0.6517766
> :EIG00046: 0.8269108 0.8365871 0.9504029 1.2289349
> 1.3048612
>
> :EIG00051: 1.3048612 1.3081817 1.3456058 1.3456058
> 1.5981178
> :EIG00056: 1.6405507 1.6405507 1.6995215 1.6995215
> 1.7298064
> :EIG00061: 1.7364526 1.7364526 1.7397191 1.7558580
> 1.7558580
> :EIG00066: 1.7644399 1.8577514
> :WAR : 5 EIGENVALUES BELOW THE ENERGY -10.20000
> ********************************************************
>
> :WAR : 5 EIGENVALUES BELOW THE ENERGY -10.20000
> :KPT : NUMBER OF K-POINTS: 32
> [bhamu at gu test]$
>
>
>
> *Case.in1c file: (part of *.in1c)*
>
> WFFIL EF=.36626705833333166168 (WFFIL, WFPRI, ENFIL, SUPWF)
> 7.00 10 4 ELPA pxq hm (R-MT*K-MAX,MAX L IN
> WF,V-NMT,lib,gridshape,hm/lm)
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 2 0.30 0.0000 CONT 1
> 2 -1.09 0.0010 CONT 1
> 0 0.30 0.0000 CONT 1
> >>>*same line is removed just below this row and
> same was repeated for remaining bottom rows*
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 2 0.30 0.0000 CONT 1
> 2 -1.09 0.0010 CONT 1
> 0 0.30 0.0000 CONT 1
> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
> 1 0.30 0.0000 CONT 1
> 1 -5.32 0.0001 STOP 1
> 2 0.30 0.0010 CONT 1
>
> 1 0.30 0.0000 CONT 1
> K-VECTORS FROM UNIT:4 -10.2 1.5 171 emin / de (emax=Ef+de) /
> nband
>
>
>
> case.inorb
>
> [bhamu at gu test]$ *vi case.inorb*
> 1 1 0 nmod, natorb, ipr
> PRATT 1.0 BROYD/PRATT, mixing
> 2 1 2 iatom nlorb, lorb
> 1 nsic 0..AMF, 1..SIC, 2..HFM
> 0.587975893 0.00 U J (Ry) Note: we recommend to use U_eff =
> U-J and J=0
> [bhamu at gu test]$
>
>
>
>
> Sincerely
> Bhamu
>
>
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--
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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