[Wien] L2main - QTL-B Error

Shahid rasul srjurir at gmail.com
Wed Aug 5 10:20:44 CEST 2009


Dear Prof Blaha

I am very much thankful to you for your patience and help.

I changed the values in case.in1 but shows the same error. I also
tried to change the bigger energy values of LO but in vain.I also
tried to change the RMTS from 0 to 3% but unfortunately could not
correct it. Please have a look at new case.in1, case.scf1and case.scf2
files and suggest accordingly.

Thanks a lot

regards,
SHAHID RASUL
Doctoral Student
Department of Materials Engineering
Mob:+81-80-3435-1632
Stephen Leacock  - "I detest life-insurance agents: they always argue
that I shall some day die, which is not so." -
http://www.brainyquote.com/quotes/authors/s/stephen_leacock.html


On Tue, Aug 4, 2009 at 9:00 PM, Peter Blaha<pblaha at theochem.tuwien.ac.at> wrote:
> Your case.scf2 shows:
>   QTL-B VALUE .EQ. **********   in Band of energy   -0.05857   ATOM=    3
> L=  0
>
> You may have noticed that the energy (-0.05857) is very different from your
> first
> error message ( -6.11181).
>
> The original case.in1 file for the 3rd atom lists:
>
>  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  1    0.30      0.000 CONT 1
>  1   -8.80      0.005 STOP 1
>  0   -0.79      0.010 CONT 1
>  0    0.30      0.000 CONT 1                  <------- change to 1.0
>
> You can see that we have two lines for L=0, i.e.  a normal APW (searched
> from -0.79 on) and
> a LO (expanded at 0.3).
> Now have a look at your scf1 file (you did not send it) and check for the
> actual energy parameter for the APW (this is not necessary at -0.79). I'm
> sure the
> reason for your problem is that the two energies (for APW and for LO) are
> too close together.
> Modify the LO energy and set it eg. to 1.0.
>
> Shahid rasul schrieb:
>>
>> Dear Dr Blaha and users
>>
>> I have the same problem again and again. I have tried once more with
>> creating new session and structure files. Please have a look at case.in1 and
>> case.scf2 files and suggest accordingly. Thanks a lot.
>> P.S: s and p states have different energies this time.
>> regards,
>> SHAHID RASUL
>> Doctoral Student
>> Department of Materials Engineering
>> Mob:+81-80-3435-1632
>> Ogden Nash <http://www.brainyquote.com/quotes/authors/o/ogden_nash.html>
>>  - "The trouble with a kitten is that when it grows up, it's always a cat."
>>
>> On Tue, Jul 28, 2009 at 7:07 PM, Shahid rasul <srjurir at gmail.com
>> <mailto:srjurir at gmail.com>> wrote:
>>
>>    Dear Dr. Blah
>>    Thanks for your reply. I changed it myself with out any clue.
>>    However, even it was not changed the generated error was the same.
>>
>>    SHAHID RASUL
>>
>>
>>    On Tue, Jul 28, 2009 at 5:42 PM, Peter Blaha
>>    <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>>
>>    wrote:
>>
>>        How was the case.in1 file produced ? Did you change anything
>>        yourself ??
>>
>>         0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES,
>>        global APW/LAPW)
>>         1    0.30      0.000 CONT 1
>>         1   -6.11      0.005 STOP 1
>>         0   -6.11      0.010 CONT 1
>>         0    0.30      0.000 CONT 1
>>
>>        It is very unusual that s and p states have the same
>>        energy-parameter (-6.11) ???
>>
>>        Shahid rasul schrieb:
>>
>>            Dear Users
>>
>>            I am using Wien2k for calculation of electronic structure of
>>            LiFePO4. When i start the cycle it stops and gives the
>>            following error.
>>
>>            *L2main - QTL-B Error
>>
>>
>>            129.024u 3.886s 0:17.86 744.1%  0+0k 0+6872io 0pf+0w*
>>
>>            I have checked the Scf file and it shows the following error:
>>
>>            QTL-B VALUE .EQ. 8390.54042   in Band of energy   -6.11181
>>          ATOM=    3   L=  0
>>               Check for ghostbands or EIGENVALUES BELOW XX messages
>>               Adjust your Energy-parameters or use -in1new switch,
>>            check RMTs  !!!
>>
>>
>>            :WARN : QTL-B value eq.8390.54  in Band of energy  -6.11181
>>              ATOM=    3   L=  0
>>            :WARN : You should change the E-parameter in case.in1 or use
>>            -in1new switch
>>
>>            I have tried the FAQS and the manual to get rid of the error
>>            but could not. Could you please help me out there. Please
>>            also find the structure.in1 file as well. Thanks a lot.
>>
>>            SHAHID RASUL
>>
>>
>>
>>  ------------------------------------------------------------------------
>>
>>            _______________________________________________
>>            Wien mailing list
>>            Wien at zeus.theochem.tuwien.ac.at
>>            <mailto:Wien at zeus.theochem.tuwien.ac.at>
>>            http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>>        --
>>                                             P.Blaha
>>
>>  --------------------------------------------------------------------------
>>        Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>        Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
>>        Email: blaha at theochem.tuwien.ac.at
>>        <mailto:blaha at theochem.tuwien.ac.at>    WWW:
>>        http://info.tuwien.ac.at/theochem/
>>
>>  --------------------------------------------------------------------------
>>        _______________________________________________
>>        Wien mailing list
>>        Wien at zeus.theochem.tuwien.ac.at
>>        <mailto:Wien at zeus.theochem.tuwien.ac.at>
>>        http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>>
>>
>> ------------------------------------------------------------------------
>>
>> _______________________________________________
>> Wien mailing list
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>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> --
>
>                                      P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW:
> http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
-------------- next part --------------
:GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5
         Bandranges (emin - emax) and occupancy:
:BAN00099:  99    0.025670    0.045785  2.00000000
:BAN00100: 100    0.027483    0.055444  2.00000000
:BAN00101: 101    0.480054    0.487983  2.00000000
:BAN00102: 102    0.480807    0.487993  2.00000000
:BAN00103: 103    0.483983    0.492325  2.00000000
:BAN00104: 104    0.484418    0.492325  2.00000000
:BAN00105: 105    0.487838    0.497056  2.00000000
:BAN00106: 106    0.490146    0.497056  2.00000000
:BAN00107: 107    0.492296    0.501291  2.00000000
:BAN00108: 108    0.492470    0.502781  1.88312257
:BAN00109: 109    0.499865    0.508211  0.11687743
:BAN00110: 110    0.501492    0.508303  0.00000000
:BAN00111: 111    0.502993    0.511259  0.00000000
:BAN00112: 112    0.503930    0.511614  0.00000000
:BAN00113: 113    0.540038    0.549974  0.00000000
:BAN00114: 114    0.540578    0.550101  0.00000000
        Energy to separate low and high energystates:   -0.21120


:NOE  : NUMBER OF ELECTRONS          = 216.000

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.50132




:POS001: AT.NR.  -1 POSITION = 0.50000 0.00000 0.50000  MULTIPLICITY =  4

       LMMAX 28
       LM=   0 0  2 0  2 1 -2 1  2 2 -2 2  4 0  4 1 -4 1  4 2 -4 2  4 3 -4 3  4 4 -4 4  6 0  6 1
        -6 1  6 2 -6 2  6 3 -6 3  6 4 -6 4  6 5 -6 5  6 6 -6 6

:CHA001: TOTAL CHARGE INSIDE SPHERE   1 =     2.168777
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ 
:QTL001: 2.0352 0.0988 0.0266 0.0064 0.0270 0.0355 0.0363 0.0021 0.0046 0.0036 0.0066 0.0097
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
:EPL001:  2.0009 -2.8944    0.0291 -0.5466    0.0082 -0.6223    0.0020 -0.6708
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi 
:EPH001:  0.0343 -0.0997    0.0697 -0.0536    0.0184 -0.0176    0.0044 -0.0220

                      QXX         QXY         QYY         QZZ       UP TO R

:VZZ001:             0.07516    -0.05103    -0.03488    -0.04028       1.900




:POS002: AT.NR.  -2 POSITION = 0.78200 0.25000 0.52600  MULTIPLICITY =  4

       LMMAX 28
       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6

:CHA002: TOTAL CHARGE INSIDE SPHERE   2 =    11.773474
:PCS002: PARTIAL CHARGES SPHERE =  2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ 
:QTL002: 2.0766 6.0349 3.6460 0.0126 2.0061 2.0120 2.0168 0.4242 1.2558 0.5243 0.4472 0.9946
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
:EPL002:  2.0340 -5.7102    5.9796 -3.3106    0.0686 -0.4027    0.0045 -0.5633
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi 
:EPH002:  0.0426 -0.0681    0.0553 -0.0540    3.5775  0.4578    0.0080 -0.0306

                      QXX         QXY         QYY         QZZ       UP TO R

:VZZ002:            -1.27153    12.32986   -15.50183    16.77336       1.990




:POS003: AT.NR.  -3 POSITION = 0.59400 0.25000 0.08300  MULTIPLICITY =  4

       LMMAX 28
       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6

:CHA003: TOTAL CHARGE INSIDE SPHERE   3 =     8.855481
:PCS003: PARTIAL CHARGES SPHERE =  3 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ 
:QTL003: 2.3147 6.3769 0.1495 0.0121 2.1305 2.1253 2.1212 0.0295 0.0365 0.0271 0.0267 0.0297
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
:EPL003:  2.3074 -2.5899    6.3495 -7.8437    0.0395 -0.9504    0.0040 -1.1024
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi 
:EPH003:  0.0073  0.1595    0.0274 -0.0199    0.1100 -0.0768    0.0082 -0.0171

                      QXX         QXY         QYY         QZZ       UP TO R

:VZZ003:            -1.17394     0.52858     0.04220     1.13174       1.390




:POS004: AT.NR.  -4 POSITION = 0.59800 0.25000 0.75600  MULTIPLICITY =  4

       LMMAX 28
       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6

:CHA004: TOTAL CHARGE INSIDE SPHERE   4 =     4.949037
:PCS004: PARTIAL CHARGES SPHERE =  4 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ 
:QTL004: 1.4242 3.5129 0.0103 0.0014 1.1150 1.1839 1.2141 0.0016 0.0051 0.0015 0.0017 0.0004
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
:EPL004:  1.4113 -1.1770    0.9382 -0.3392    0.0062 -0.7523    0.0008 -1.1331
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi 
:EPH004:  0.0129 -0.0415    2.5747 -0.0427    0.0041  0.0998    0.0006  0.0003

                      QXX         QXY         QYY         QZZ       UP TO R

:VZZ004:             6.76722    -1.67023    -1.82019    -4.94702       1.390




:POS005: AT.NR.  -5 POSITION = 0.95700 0.25000 0.29400  MULTIPLICITY =  4

       LMMAX 28
       LM=   0 0  1 1 -1 1  2 0  2 2 -2 2  3 1 -3 1  3 3 -3 3  4 0  4 2 -4 2  4 4 -4 4  5 1 -5 1
         5 3 -5 3  5 5 -5 5  6 0  6 2 -6 2  6 4 -6 4  6 6 -6 6

:CHA005: TOTAL CHARGE INSIDE SPHERE   5 =     4.973762
:PCS005: PARTIAL CHARGES SPHERE =  5 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ 
:QTL005: 1.4272 3.5324 0.0125 0.0014 1.1860 1.1273 1.2192 0.0017 0.0039 0.0039 0.0003 0.0027
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
:EPL005:  1.4186 -1.1988    1.1662 -0.3321    0.0079 -0.6829    0.0009 -1.1002
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi 
:EPH005:  0.0085 -0.0556    2.3662 -0.0595    0.0046  0.1316    0.0005  0.0358

                      QXX         QXY         QYY         QZZ       UP TO R

:VZZ005:            -1.13166     1.96528     5.96269    -4.83104       1.390




:POS006: AT.NR.  -6 POSITION = 0.66600 0.04700 0.21500  MULTIPLICITY =  8

       LMMAX 49
       LM=   0 0  1 0  1 1 -1 1  2 0  2 1 -2 1  2 2 -2 2  3 0  3 1 -3 1  3 2 -3 2  3 3 -3 3  4 0
         4 1 -4 1  4 2 -4 2  4 3 -4 3  4 4 -4 4  5 0  5 1 -5 1  5 2 -5 2  5 3 -5 3  5 4 -5 4  5 5

        -5 5  6 0  6 1 -6 1  6 2 -6 2  6 3 -6 3  6 4 -6 4  6 5 -6 5  6 6 -6 6

:CHA006: TOTAL CHARGE INSIDE SPHERE   6 =     4.892102
:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ 
:QTL006: 1.4205 3.4582 0.0118 0.0013 1.1708 1.1237 1.1637 0.0015 0.0021 0.0039 0.0011 0.0033
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
:EPL006:  1.4098 -1.1627    0.9342 -0.3267    0.0065 -0.6822    0.0008 -1.0386
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi 
:EPH006:  0.0107 -0.0328    2.5240 -0.0387    0.0054  0.1802    0.0005  0.0392

                      QXX         QXY         QYY         QZZ       UP TO R

:VZZ006:            -2.07329    -3.67239     3.45658    -1.38329       1.390

:CHA  : TOTAL CHARGE INSIDE UNIT CELL =     216.000000

:SUM  : SUM OF EIGENVALUES =        -416.999986470



   QTL-B VALUE .EQ. 4131.84995   in Band of energy   -2.86533   ATOM=    3   L=  0
    Check for ghostbands or EIGENVALUES BELOW XX messages
    Adjust your Energy-parameters or use -in1new switch, check RMTs  !!!


:WARN : QTL-B value eq.4131.85  in Band of energy  -2.86533   ATOM=    3   L=  0
:WARN : You should change the E-parameter in case.in1 or use -in1new switch
-------------- next part --------------
WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
 0   -3.50      0.001 STOP 1
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
 0   -6.50      0.001 STOP 1
 1    0.30      0.000 CONT 1
 1   -3.97      0.001 STOP 1
 2    0.30      0.005 CONT 1
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 1    0.30      0.000 CONT 1
 1   -8.80      0.001 STOP 1
 0   -0.79      0.002 CONT 1
 0    1.00      0.000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.55      0.002 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.55      0.002 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -1.55      0.002 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4  -13.0       2.0   126   emin/emax/nband #red
-------------- next part --------------

          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Li1+      
:e__0001: OVERALL ENERGY PARAMETER IS    0.3000
          OVERALL BASIS SET ON ATOM IS LAPW
:E0_0001: E( 0)=    0.3000
             APW+lo
:E0_0001: E( 0)=   -2.9355   E(BOTTOM)=   -3.034   E(TOP)=   -2.837
             LOCAL ORBITAL

          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Fe2+      
:e__0002: OVERALL ENERGY PARAMETER IS    0.3000
          OVERALL BASIS SET ON ATOM IS LAPW
:E0_0002: E( 0)=    0.3000
             APW+lo
:E0_0002: E( 0)=   -5.8340   E(BOTTOM)=   -5.920   E(TOP)=   -5.748
             LOCAL ORBITAL
:E1_0002: E( 1)=    0.3000
             APW+lo
:E1_0002: E( 1)=   -3.3645   E(BOTTOM)=   -3.535   E(TOP)=   -3.194
             LOCAL ORBITAL
:E2_0002: E( 2)=    0.4750   E(BOTTOM)=    0.000   E(TOP)=    0.950
             APW+lo

          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  P 5+      
:e__0003: OVERALL ENERGY PARAMETER IS    0.3000
          OVERALL BASIS SET ON ATOM IS LAPW
:E1_0003: E( 1)=    0.3000
             APW+lo
:E1_0003: E( 1)=   -8.3595   E(BOTTOM)=   -8.555   E(TOP)=   -8.164
             LOCAL ORBITAL
:E0_0003: E( 0)=   -0.7900   E(BOTTOM)=   -1.258   E(TOP)= -200.000
             APW+lo
:E0_0003: E( 0)=    1.0000
             LOCAL ORBITAL

          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  O 2-      
:e__0004: OVERALL ENERGY PARAMETER IS    0.3000
          OVERALL BASIS SET ON ATOM IS LAPW
:E0_0004: E( 0)=   -1.5500   E(BOTTOM)=   -2.946   E(TOP)= -200.000
             APW+lo
:E0_0004: E( 0)=    0.3000
             LOCAL ORBITAL
:E1_0004: E( 1)=    0.3000
             APW+lo

          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  O 2-      
:e__0005: OVERALL ENERGY PARAMETER IS    0.3000
          OVERALL BASIS SET ON ATOM IS LAPW
:E0_0005: E( 0)=   -1.5500   E(BOTTOM)=   -2.974   E(TOP)= -200.000
             APW+lo
:E0_0005: E( 0)=    0.3000
             LOCAL ORBITAL
:E1_0005: E( 1)=    0.3000
             APW+lo

          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  O 2-      
:e__0006: OVERALL ENERGY PARAMETER IS    0.3000
          OVERALL BASIS SET ON ATOM IS LAPW
:E0_0006: E( 0)=   -1.5500   E(BOTTOM)=   -2.932   E(TOP)= -200.000
             APW+lo
:E0_0006: E( 0)=    0.3000
             LOCAL ORBITAL
:E1_0006: E( 1)=    0.3000
             APW+lo

       K=   0.08333   0.04545   0.03571            1
:RKM  : MATRIX SIZE 4373LOs: 172  RKM= 7.00  WEIGHT= 8.00  PGR:    
       EIGENVALUES ARE:
:EIG00001:      -8.3118595   -8.3118247   -8.3118044   -8.3117874   -8.3091670
:EIG00006:      -8.3091510   -8.3091192   -8.3090770   -8.3079994   -8.3079697
:EIG00011:      -8.3079621   -8.3079408   -5.8163561   -5.8163561   -5.8163474
:EIG00016:      -5.8163473   -3.3296266   -3.3296246   -3.3295917   -3.3295915
:EIG00021:      -3.3287193   -3.3287188   -3.3285163   -3.3285162   -3.3268588
:EIG00026:      -3.3268586   -3.3267539   -3.3267537   -2.9105833   -2.9105823
:EIG00031:      -2.9097870   -2.9097869   -2.8653301   -2.8653300   -2.8653300
:EIG00036:      -2.8653299   -1.3886508   -1.3795095   -1.3707691   -1.3663348
:EIG00041:      -1.2438423   -1.2339962   -1.2258454   -1.2238447   -1.2111109
:EIG00046:      -1.2102640   -1.2063913   -1.2051429   -1.1996926   -1.1984647
 
:EIG00051:      -1.1902397   -1.1892275   -0.4309904   -0.4082846   -0.4039018
:EIG00056:      -0.3990933   -0.3225177   -0.3047897   -0.2977317   -0.2964895
:EIG00061:      -0.2675302   -0.2574093   -0.2457671   -0.2419628   -0.2387080
:EIG00066:      -0.2385397   -0.2181061   -0.2170751   -0.1466673   -0.1304414
:EIG00071:      -0.1207136   -0.1153880   -0.1103527   -0.1057601   -0.1005114
:EIG00076:      -0.0984022   -0.0940443   -0.0816215   -0.0787531   -0.0742884
:EIG00081:      -0.0667093   -0.0546976   -0.0544556   -0.0517230   -0.0443199
:EIG00086:      -0.0338906   -0.0327207   -0.0291581   -0.0207517   -0.0176651
:EIG00091:      -0.0159717   -0.0159341   -0.0075771   -0.0071637    0.0018608
:EIG00096:       0.0107642    0.0194808    0.0229396    0.0412149    0.0554442
 
:EIG00101:       0.4838758    0.4848308    0.4875911    0.4876686    0.4898280
:EIG00106:       0.4929816    0.4963893    0.4989701    0.5008701    0.5014921
:EIG00111:       0.5029928    0.5042582    0.5431825    0.5464526    0.5502737
:EIG00116:       0.5571780    0.5674800    0.5692123    0.5698002    0.5700397
:EIG00121:       0.5962682    0.7072168    0.7422931    0.8058917    0.8401120
:EIG00126:       0.8651664    0.8660290    0.8700362    0.8808894    0.8920793
:EIG00131:       0.9069581    0.9266036    0.9536656    0.9618474    0.9885034
:EIG00136:       1.0074719    1.0108312    1.0168614    1.0279849    1.0363551
:EIG00141:       1.0418355    1.0473427    1.0503881    1.0742258    1.0838857
:EIG00146:       1.1003117    1.1034541    1.1129158    1.1415261    1.1445203
 
:EIG00151:       1.1597533    1.1655271    1.1818451    1.2077079    1.2247342
:EIG00156:       1.2270916    1.2351146    1.2500881    1.2729795    1.2835460
:EIG00161:       1.2890730    1.2931459    1.3102776    1.3363571    1.3401469
:EIG00166:       1.3488455    1.3546503    1.3573906    1.3633952    1.3738426
:EIG00171:       1.3828432    1.3907915    1.3952107    1.4402180    1.4739540
:EIG00176:       1.4752772    1.4977174    1.5088755    1.5255539    1.5511433
:EIG00181:       1.5617574    1.5748056    1.5773857    1.6420130    1.6725219
:EIG00186:       1.6846331    1.7002490    1.7144525    1.7342481    1.7567441
:EIG00191:       1.7981959    1.8221185    1.8314814    1.8435909    1.8526718
:EIG00196:       1.8701935    1.8751858    1.8893694    1.9054782    1.9210193
 
:EIG00201:       1.9426980    1.9466039    1.9567125    1.9609495    1.9794605
       ********************************************************

:KPT   :      NUMBER OF K-POINTS:   126


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