[Wien] DOS is empty and bandranges are zero
Thomas Claesson
tcl at kth.se
Mon May 30 10:15:30 CEST 2005
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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