[Wien] DOS is empty and bandranges are zero
Torsten Andersen
thor at physik.uni-kl.de
Mon May 30 11:10:18 CEST 2005
Dear Thomas,
when I tried this (before reading the manual), my DOS was also empty...
switching from TOT to QTL in case.in2 *ONLY* for the "x lapw2 -qtl" (the
scf uses TOT), I got the total as well as partial DOS for the ISPLIT
cases. If you look in the manual, Sec. 8.1, the first two paragraphs, it
is written that you need the partial charges also if you want to
calculate the total DOS.
Best regards,
Torsten.
Thomas Claesson wrote:
> Thanks a lot for your reply, Torsten!
>
> Let me sure I understand you correctly.
>
> The QTL switch is only necessary when I want to calculate partial
> charges, right? During the SCF cycle I should keep the switch set to
> TOT, or? I thought it would be enough to just calulate partial charges
> with "x lapw2 -qtl", as suggested by the w2web interface. Then it
> shouldn't be necessary to manually change from TOT to QTL??
>
> Torsten Andersen wrote:
>
>> Dear Thomas,
>>
>> this is (I think) an RTFM error... you need to select QTL in
>> case.in2(c) in stead of TOT, as far as I can tell.
>>
>> Best regards,
>> Torsten Andersen.
>>
>> Thomas Claesson wrote:
>>
>>> Dear Wien users and developers!
>>>
>>> I am running WIEN2k_04.10 (Release 8/10/2004) on a Red Har Linux system
>>> using the precompiled binaries. I want to calculate and plot the
>>> bandstructure and DOS of my case, which is a hypothetical AF NiO
>>> structure. I am running the scf cycle with runsp_lapw (no extra
>>> switches). XC-potential: 'GGA of Perdew-Burke-Ernzerhof 96' size of
>>> k-mesh: 10 k-points.
>>>
>>> I can initialize my case and run it to self-consistency without getting
>>> any warnings or error messages. Wien2k finds the Fermi energy and
>>> produces a plausible bandstructure in the GAMMA-X direction. I have
>>> flipped the spin up and dn populations case.inst for the start density
>>> and :MMTOT is converging towards zero as expected. However, when I try
>>> to plot DOS it is completely empty (zero everywhere). And when I look in
>>> case.output2(up/dn) I find that the bandranges for all bands are zero,
>>> i.e. emax = emin for all bands. How is this possible when there is a lot
>>> of dispersion in the plot produced by spaghetti? I have not made any
>>> changes to the default case.in1 or case.in2 pruduced during the
>>> initializing sequence. My guess is that something is wrong with one or
>>> both of these input files. Or could it be that am I using too few
>>> k-points?
>>>
>>> Below I attach the relevant input and output files (case.struct,
>>> case.in1, case.in2, case.output2up, case.outputtup)
>>>
>>> Thanks for your replies!
>>>
>>> Any suggestions are welcome! Please let me know if you need more
>>> information from me (like case.scf, case.outputsp or other files ...)
>>> to understand this problem.
>>>
>>> Best regards,
>>> Thomas Claesson
>>>
>>>
>>> **********************************************************
>>>
>>> case.struct:
>>>
>>> NiO
>>>
>>> P LATTICE,NONEQUIV.ATOMS: 6 10 P2/m
>>>
>>> MODE OF CALC=RELA unit=bohr
>>>
>>> 9.674331 11.170955 5.585477 90.000000 90.000000125.264389
>>>
>>> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>>> MULT= 1 ISPLIT= 8
>>> Ni1 NPT= 781 R0=0.00050000 RMT= 2.0000 Z: 28.0
>>>
>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>>> 0.0000000 1.0000000 0.0000000
>>> 0.0000000 0.0000000 1.0000000
>>> ATOM -2: X=0.00000000 Y=0.50000000 Z=0.00000000
>>> MULT= 1 ISPLIT= 8
>>> Ni2 NPT= 781 R0=0.00050000 RMT= 2.0000 Z: 28.0
>>>
>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>>> 0.0000000 1.0000000 0.0000000
>>> 0.0000000 0.0000000 1.0000000
>>> ATOM -3: X=0.50000000 Y=0.00000000 Z=0.50000000
>>> MULT= 1 ISPLIT= 8
>>> Ni3 NPT= 781 R0=0.00050000 RMT= 2.0000 Z: 28.0
>>>
>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>>> 0.0000000 1.0000000 0.0000000
>>> 0.0000000 0.0000000 1.0000000
>>> ATOM -4: X=0.50000000 Y=0.50000000 Z=0.50000000
>>> MULT= 1 ISPLIT= 8
>>> Ni4 NPT= 781 R0=0.00050000 RMT= 2.0000 Z: 28.0
>>>
>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>>> 0.0000000 1.0000000 0.0000000
>>> 0.0000000 0.0000000 1.0000000
>>> ATOM -5: X=0.50000000 Y=0.25000000 Z=0.00000000
>>> MULT= 2 ISPLIT= 8
>>> -5: X=0.50000000 Y=0.75000000 Z=0.00000000
>>> O 1 NPT= 781 R0=0.00050000 RMT= 1.7500 Z: 8.0
>>>
>>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>>> 0.0000000 1.0000000 0.0000000
>>> 0.0000000 0.0000000 1.0000000
>>> ATOM -6: X=0.00000000 Y=0.75000000 Z=0.50000000
>>> MULT= 2 ISPLIT= 8
>>> -6: X=0.00000000 Y=0.25000000 Z=0.50000000
>>> O 2 NPT= 781 R0=0.00050000 RMT= 1.7500 Z: 8.0
>>>
>>>
>>> **************************************************************
>>>
>>> case.in1:
>>>
>>> WFFIL (WFPRI, SUPWF)
>>> 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>>> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
>>> APW/LAPW)
>>> 1 0.30 0.000 CONT 1
>>> 1 -4.96 0.005 STOP 1
>>> 2 0.30 0.010 CONT 1
>>> 0 0.30 0.000 CONT 1
>>> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
>>> APW/LAPW)
>>> 1 0.30 0.000 CONT 1
>>> 1 -4.80 0.005 STOP 1
>>> 2 0.30 0.010 CONT 1
>>> 0 0.30 0.000 CONT 1
>>> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
>>> APW/LAPW)
>>> 1 0.30 0.000 CONT 1
>>> 1 -4.96 0.005 STOP 1
>>> 2 0.30 0.010 CONT 1
>>> 0 0.30 0.000 CONT 1
>>> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
>>> APW/LAPW)
>>> 1 0.30 0.000 CONT 1
>>> 1 -4.80 0.005 STOP 1
>>> 2 0.30 0.010 CONT 1
>>> 0 0.30 0.000 CONT 1
>>> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
>>> APW/LAPW)
>>> 0 -1.55 0.010 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 0.010 CONT 1
>>> 0 0.30 0.000 CONT 1
>>> 1 0.30 0.000 CONT 1
>>> K-VECTORS FROM UNIT:4 -7.0 1.5 emin/emax window
>>>
>>> *********************************************************************
>>>
>>> case.in2:
>>>
>>>
>>> TOT (TOT,FOR,QTL,EFG,FERMI)
>>> -9.0 88.0 0.50 0.05 EMIN, NE, ESEPERMIN,
>>> ESEPER0
>>> TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
>>> 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4
>>> 6 6 -6 6
>>> 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4
>>> 6 6 -6 6
>>> 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4
>>> 6 6 -6 6
>>> 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4
>>> 6 6 -6 6
>>> 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
>>> 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
>>> 14. GMAX
>>> FILE FILE/NOFILE write recprlist
>>>
>>> ***************************************************************************
>>>
>>>
>>> case.output2up:
>>>
>>> Running LAPW2 in single processor mode
>>>
>>> Modus: TOT
>>> no read error
>>> RECPR LIST: FILE
>>>
>>>
>>>
>>>
>>>
>>> --------------------------------------------------
>>> S T R U C T U R A L I N F O R M A T
>>> I O N
>>>
>>> --------------------------------------------------
>>>
>>>
>>> SUBSTANCE = NiO
>>>
>>>
>>> LATTICE = P
>>> LATTICE CONSTANTS ARE = 9.6743310 11.1709550 5.5854770
>>> NUMBER OF ATOMS IN UNITCELL = 6
>>> MODE OF CALCULATION IS = RELA
>>> TYPE OF COORDINATES IN DSPLIT=
>>> reading recprlist from file
>>> BZ-integration with TETRA-program. icor=: 1
>>> call eord...
>>> call dos...
>>> FERMI ENERGY AT 0.4897652208544909
>>> SUM RULE OF TETRAHEDRON INTEGRATION CHECKED
>>> call eweigh...
>>> number of occupied bands: 44
>>> highest energy: 0.4866637317612166
>>>
>>> Bandranges (emin - emax):
>>> band 1 -4.223602868869058 -4.223602868869058
>>> band 2 -4.223357755608264 -4.223357755608264
>>> band 3 -4.223265432887361 -4.223265432887361
>>> band 4 -4.223034145251924 -4.223034145251924
>>> band 5 -4.208316267947989 -4.208316267947989
>>> band 6 -4.207854147874764 -4.207854147874764
>>> band 7 -4.096703236946777 -4.096703236946777
>>> band 8 -4.095973060863754 -4.095973060863754
>>> band 9 -4.095784007635840 -4.095784007635840
>>> band 10 -4.095457783903152 -4.095457783903152
>>> band 11 -4.095264216540885 -4.095264216540885
>>> band 12 -4.095225418256874 -4.095225418256874
>>> band 13 -0.8888831877608215 -0.8888831877608215
>>> band 14 -0.8525961078713195 -0.8525961078713195
>>> band 15 -0.8525910811188137 -0.8525910811188137
>>> band 16 -0.8302355584640914 -0.8302355584640914
>>> band 17 2.0372206294521522E-002 2.0372206294521522E-002
>>> band 18 2.0885957364879193E-002 2.0885957364879193E-002
>>> band 19 7.5873657901876168E-002 7.5873657901876168E-002
>>> band 20 9.8238896712473878E-002 9.8238896712473878E-002
>>> band 21 9.8872272570013298E-002 9.8872272570013298E-002
>>> band 22 0.1235684909340891 0.1235684909340891
>>> band 23 0.1448276688653105 0.1448276688653105
>>> band 24 0.1449614859808359 0.1449614859808359
>>> band 25 0.1475734369783726 0.1475734369783726
>>> band 26 0.1494124391420661 0.1494124391420661
>>> band 27 0.2500459449008754 0.2500459449008754
>>> band 28 0.2510721651665784 0.2510721651665784
>>> band 29 0.3377008629273877 0.3377008629273877
>>> band 30 0.3937185807729739 0.3937185807729739
>>> band 31 0.3973213230488404 0.3973213230488404
>>> band 32 0.4005262975979710 0.4005262975979710
>>> band 33 0.4048306710645222 0.4048306710645222
>>> band 34 0.4077160471198664 0.4077160471198664
>>> band 35 0.4176324326671899 0.4176324326671899
>>> band 36 0.4328709084171183 0.4328709084171183
>>> band 37 0.4358610944233043 0.4358610944233043
>>> band 38 0.4428350497262161 0.4428350497262161
>>> band 39 0.4517268033866082 0.4517268033866082
>>> band 40 0.4644505935594885 0.4644505935594885
>>> band 41 0.4689545605568521 0.4689545605568521
>>> band 42 0.4755895070737206 0.4755895070737206
>>> band 43 0.4843671701628415 0.4843671701628415
>>> band 44 0.4866637317612166 0.4866637317612166
>>> band 45 0.5662129698809362 0.5662129698809362
>>> band 46 0.5856243052137109 0.5856243052137109
>>> band 47 0.6459990871859760 0.6459990871859760
>>> band 48 0.6519746681778513 0.6519746681778513
>>> band 49 0.9500812567039251 0.9500812567039251
>>> band 50 1.064816429760143 1.064816429760143
>>> band 51 1.065063693924019 1.065063693924019
>>> band 52 1.175747769196859 1.175747769196859
>>> band 53 1.333793708584221 1.333793708584221
>>> band 54 1.334995090665162 1.334995090665162
>>> band 55 1.351803549342354 1.351803549342354
>>> band 56 1.352011530518280 1.352011530518280
>>> band 57 1.364129162551853 1.364129162551853
>>> band 58 1.364154335406912 1.364154335406912
>>>
>>> eseper below EF 0.5000000000000000
>>> eseper minimum gap 5.0000000000000000E-002
>>> Energy to separate semicore and valence states:
>>> -2.9627793705478478E-002
>>>
>>>
>>> :NOE : NUMBER OF ELECTRONS = 88.000
>>>
>>> :FER : F E R M I - ENERGY(TETRAH.M.)= 0.48977
>>> wmist 44.00000000003522
>>> FORCE-CALCULATION: F
>>>
>>>
>>> --------------------------------------------------------------------
>>> W A V E F U N C T I O N S AND C H A R G E S IN S P H
>>> E R E S
>>>
>>> --------------------------------------------------------------------
>>>
>>>
>>>
>>>
>>> :POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY
>>> = 1
>>>
>>>
>>> NOT EQUIV ATOM Ni1 LOCAL ROTATION MATRIX
>>> 1.00000 0.00000 0.00000
>>> 0.00000 1.00000 0.00000
>>> 0.00000 0.00000 1.00000
>>> EQUIV ATOM 1 POSITION: 0.000 0.000 0.000
>>> 1.00000 0.00000 0.00000
>>> 0.00000
>>> 0.00000 1.00000 0.00000
>>> 0.00000
>>> 0.00000 0.00000 1.00000
>>> 0.00000
>>>
>>> ATOMIC PARAMETERS FOR Ni1
>>>
>>> ENERGY PARAMETERS ARE 0.30 0.30 0.31 0.30 0.30
>>> 0.30 0.30
>>> ENERGY PARAMETERS ARE 0.30 0.30
>>>
>>>
>>> ****************************************************************************
>>>
>>>
>>>
>>> case.outputtup:
>>>
>>>
>>> Title
>>>
>>> IAV : 0
>>> NPRINT : 1
>>> 5 CASES FOR DOS : ATOM L
>>> CASE 1 : ATOM NUMBER 0 COLUMN READ 0 DOSTYPE=total
>>> CASE 2 : ATOM NUMBER 1 COLUMN READ 1 DOSTYPE=Atom1
>>> CASE 3 : ATOM NUMBER 2 COLUMN READ 1 DOSTYPE=Atom1
>>> CASE 4 : ATOM NUMBER 3 COLUMN READ 1 DOSTYPE=Atom1
>>> CASE 5 : ATOM NUMBER 4 COLUMN READ 1 DOSTYPE=Atom2
>>>
>>> iO
>>> LATTICE CONST.= 9.6743011.17100 5.58550 FERMI ENERGY= 0.48990
>>> 613 <; NMAT <; 613 SPIN=2 NATO= 7
>>> JATOM 1 MULT= 1 ISPLIT= 8
>>> tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>>> JATOM 2 MULT= 1 ISPLIT= 8
>>> tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>>> JATOM 3 MULT= 1 ISPLIT= 8
>>> tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>>> JATOM 4 MULT= 1 ISPLIT= 8
>>> tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>>> JATOM 5 MULT= 2 ISPLIT= 8
>>> tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>>> JATOM 6 MULT= 2 ISPLIT= 8
>>> tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3
>>> BAND LIMITS OF BAND 1 ARE -4.22330 -4.22330
>>> BAND LIMITS OF BAND 2 ARE -4.22302 -4.22302
>>> BAND LIMITS OF BAND 3 ARE -4.22288 -4.22288
>>> BAND LIMITS OF BAND 4 ARE -4.22265 -4.22265
>>> BAND LIMITS OF BAND 5 ARE -4.20815 -4.20815
>>> BAND LIMITS OF BAND 6 ARE -4.20772 -4.20772
>>> BAND LIMITS OF BAND 7 ARE -4.09680 -4.09680
>>> BAND LIMITS OF BAND 8 ARE -4.09612 -4.09612
>>> BAND LIMITS OF BAND 9 ARE -4.09595 -4.09595
>>> BAND LIMITS OF BAND 10 ARE -4.09562 -4.09562
>>> BAND LIMITS OF BAND 11 ARE -4.09518 -4.09518
>>> BAND LIMITS OF BAND 12 ARE -4.09515 -4.09515
>>> BAND LIMITS OF BAND 13 ARE -0.88884 -0.88884
>>> BAND LIMITS OF BAND 14 ARE -0.85256 -0.85256
>>> BAND LIMITS OF BAND 15 ARE -0.85256 -0.85256
>>> BAND LIMITS OF BAND 16 ARE -0.83021 -0.83021
>>> BAND LIMITS OF BAND 17 ARE 0.02043 0.02043
>>> BAND LIMITS OF BAND 18 ARE 0.02100 0.02100
>>> BAND LIMITS OF BAND 19 ARE 0.07595 0.07595
>>> BAND LIMITS OF BAND 20 ARE 0.09832 0.09832
>>> BAND LIMITS OF BAND 21 ARE 0.09896 0.09896
>>> BAND LIMITS OF BAND 22 ARE 0.12363 0.12363
>>> BAND LIMITS OF BAND 23 ARE 0.14494 0.14494
>>> BAND LIMITS OF BAND 24 ARE 0.14502 0.14502
>>> BAND LIMITS OF BAND 25 ARE 0.14764 0.14764
>>> BAND LIMITS OF BAND 26 ARE 0.14947 0.14947
>>> BAND LIMITS OF BAND 27 ARE 0.25009 0.25009
>>> BAND LIMITS OF BAND 28 ARE 0.25115 0.25115
>>> BAND LIMITS OF BAND 29 ARE 0.33787 0.33787
>>> BAND LIMITS OF BAND 30 ARE 0.39398 0.39398
>>> BAND LIMITS OF BAND 31 ARE 0.39776 0.39776
>>> BAND LIMITS OF BAND 32 ARE 0.40059 0.40059
>>> BAND LIMITS OF BAND 33 ARE 0.40489 0.40489
>>> BAND LIMITS OF BAND 34 ARE 0.40779 0.40779
>>> BAND LIMITS OF BAND 35 ARE 0.41765 0.41765
>>> BAND LIMITS OF BAND 36 ARE 0.43324 0.43324
>>> BAND LIMITS OF BAND 37 ARE 0.43628 0.43628
>>> BAND LIMITS OF BAND 38 ARE 0.44293 0.44293
>>> BAND LIMITS OF BAND 39 ARE 0.45169 0.45169
>>> BAND LIMITS OF BAND 40 ARE 0.46451 0.46451
>>> BAND LIMITS OF BAND 41 ARE 0.46883 0.46883
>>> BAND LIMITS OF BAND 42 ARE 0.47555 0.47555
>>> BAND LIMITS OF BAND 43 ARE 0.48440 0.48440
>>> BAND LIMITS OF BAND 44 ARE 0.48675 0.48675
>>> BAND LIMITS OF BAND 45 ARE 0.56612 0.56612
>>> BAND LIMITS OF BAND 46 ARE 0.58553 0.58553
>>> BAND LIMITS OF BAND 47 ARE 0.64598 0.64598
>>> BAND LIMITS OF BAND 48 ARE 0.65194 0.65194
>>> BAND LIMITS OF BAND 49 ARE 0.95018 0.95018
>>> BAND LIMITS OF BAND 50 ARE 1.06492 1.06492
>>> BAND LIMITS OF BAND 51 ARE 1.06521 1.06521
>>> BAND LIMITS OF BAND 52 ARE 1.17583 1.17583
>>> BAND LIMITS OF BAND 53 ARE 1.33395 1.33395
>>> BAND LIMITS OF BAND 54 ARE 1.33516 1.33516
>>> BAND LIMITS OF BAND 55 ARE 1.35195 1.35195
>>> BAND LIMITS OF BAND 56 ARE 1.35210 1.35210
>>> BAND LIMITS OF BAND 57 ARE 1.36431 1.36431
>>> BAND LIMITS OF BAND 58 ARE 1.36432 1.36432
>>> EMAX reduced due to lower HIGHEST BAND-minimum
>>> EMIN, DE, EMAX : -0.50000 0.00200 1.36432
>>>
>>> EMIN= -0.50000 EMAX= 1.36432 EFACTR= 499.99996948 ESTEP =
>>> 0.00200
>>> ENERGY BAND 1 THROUGH 58 ENERGY CHANNEL: 1 TO 933
>>> NUMBER OF K-POINTS: 1
>>> NUMBER OF TETRAHEDRONS: 1
>>> # Title
>>> #EF= 0.48990 NDOS= 5 NENRG= 933 Gaussian bradening:
>>> 0.00300
>>> NUMBER OF ELECTRONS UP TO EF : 28.0000
>>>
>>> DOS in states/Ry/spin
>>> # ENERGY 0 total 1 Atom1 2 Atom1 3
>>> Atom1 4 Atom2
>>> smearing 1 0.3989423 2.000000
>>> smearing 1 0.3989423 2.000000
>>> smearing 1 0.3989423 2.000000
>>> smearing 1 0.3989423 2.000000
>>> smearing 1 0.3989423 2.000000
>>> -0.50000 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.49800 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.49600 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.49400 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.49200 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.49000 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.48800 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.48600 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.48400 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.48200 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.48000 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.47800 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.47600 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.47400 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.47200 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.47000 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.46800 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.46600 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.46400 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.46200 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.46000 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.45800 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.45600 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.45400 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.45200 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.45000 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.44800 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.44600 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.44400 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.44200 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.44000 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.43800 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.43600 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.43400 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.43200 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.43000 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.42800 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>> -0.42600 0.00 0.0000 0.00 0.0000 0.00 0.0000
>>> 0.00 0.0000 0.00 0.0000
>>>
>>>
>>>
>>>
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>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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>
--
Dr. Torsten Andersen TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de http://www.physik.uni-kl.de/
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