[Wien] [Solved] L2main - QTL-B Error

Dr. K. C. Bhamu kcbhamu85 at gmail.com
Mon Jan 30 17:39:44 CET 2017


Thank you Prof. Peter,



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.
>


I mentioned entire message that I got.

What I did is: I applied U with Ga instead of Ca. That gave me problem. Now
scf met convergence criteria.



Thank you very much.

Bhamu


>
> 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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>> en at zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
> --------------------------------------------------------------------------
> 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
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --------------------------------------------------------------------------
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