[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
>>
>>
>>
>>
>> ------------------------------------------------------------------------
>>
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>> Wien mailing list
>> 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 WWW:
> http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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>
-------------- 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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