[Wien] zero DOS at fermi level
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Oct 21 13:57:09 CEST 2011
a) In older WIEN2k versions a DOS with just ONE k-point always resulted to zero DOS, because
in the tetrahedron method this resembles only a set of delta-functions and the poles are
never on your DOS-energy-grid.
b) In a new WIEN2k version, we switch automatically to a broadening scheme and your DOS should be finite,
even with one k-point.
c) When changing the k-mesh, you should NEVER run dstart again !!! I'ts a big waste of
cpu-time.
Save_lapw xxx
x kgen (generate a better mesh)
run_lapw
This uses the previously converged density and often after 3 cycles you are done.
d) No real idea why your DOS is zero, except: this is a big system and some previous steps
(scf, x lapw2 -qtl, ...) might have stopped (memory, disk space,...)
Am 21.10.2011 11:06, schrieb Jinjan Ren:
> Dear WIEN users:
> I am calculating the DOS of Li12Si7. First I set k point to 1. The
> SCF worked well, but the final DOS results are all zero. And then I
> set k point to 5. delete the .scf and .broyd file and run dstart and
> SCF. The SCF worked also well. Then to calculate DOS. But all the DOS
> are still zero. I appreciate you very much if you can give me some
> suggestions about this problem. Thanks a lot!
> Best,
> Jinjun
>
>
> ******** EF and DOS at fermi level *******
> 0.21747 0.00 0.00 0.00 0.00
> 0.00
> Gamma in mJ/(mol cell K**2). (Divide by number of formula units in cell to
> get
> it per mole only)
> Cv/T 0.00 0.00 0.00 0.00
> 0.00
>
>
>
>
>
> Title
> P LATTICE,NONEQUIV.ATOMS: 2262_Pnma
> MODE OF CALC=RELA unit=ang
> 16.251651 37.331554 27.091125 90.000000 90.000000 90.000000
> ATOM -1: X=0.34000000 Y=0.25000000 Z=0.16700000
> MULT= 4 ISPLIT= 8
> -1: X=0.66000000 Y=0.75000000 Z=0.83300000
> -1: X=0.84000000 Y=0.25000000 Z=0.33300000
> -1: X=0.16000000 Y=0.75000000 Z=0.66700000
> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -2: X=0.38510000 Y=0.25000000 Z=0.36840000
> MULT= 4 ISPLIT= 8
> -2: X=0.61490000 Y=0.75000000 Z=0.63160000
> -2: X=0.88510000 Y=0.25000000 Z=0.13160000
> -2: X=0.11490000 Y=0.75000000 Z=0.86840000
> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -3: X=0.12130000 Y=0.16520000 Z=0.34140000
> MULT= 8 ISPLIT= 8
> -3: X=0.87870000 Y=0.83480000 Z=0.65860000
> -3: X=0.62130000 Y=0.16520000 Z=0.15860000
> -3: X=0.37870000 Y=0.83480000 Z=0.84140000
> -3: X=0.37870000 Y=0.66520000 Z=0.84140000
> -3: X=0.62130000 Y=0.33480000 Z=0.15860000
> -3: X=0.87870000 Y=0.66520000 Z=0.65860000
> -3: X=0.12130000 Y=0.33480000 Z=0.34140000
> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -4: X=0.62860000 Y=0.97230000 Z=0.06520000
> MULT= 8 ISPLIT= 8
> -4: X=0.37140000 Y=0.02770000 Z=0.93480000
> -4: X=0.12860000 Y=0.97230000 Z=0.43480000
> -4: X=0.87140000 Y=0.02770000 Z=0.56520000
> -4: X=0.87140000 Y=0.47230000 Z=0.56520000
> -4: X=0.12860000 Y=0.52770000 Z=0.43480000
> -4: X=0.37140000 Y=0.47230000 Z=0.93480000
> -4: X=0.62860000 Y=0.52770000 Z=0.06520000
> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -5: X=0.37120000 Y=0.11320000 Z=0.73650000
> MULT= 8 ISPLIT= 8
> -5: X=0.62880000 Y=0.88680000 Z=0.26350000
> -5: X=0.87120000 Y=0.11320000 Z=0.76350000
> -5: X=0.12880000 Y=0.88680000 Z=0.23650000
> -5: X=0.12880000 Y=0.61320000 Z=0.23650000
> -5: X=0.87120000 Y=0.38680000 Z=0.76350000
> -5: X=0.62880000 Y=0.61320000 Z=0.26350000
> -5: X=0.37120000 Y=0.38680000 Z=0.73650000
> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -6: X=0.63200000 Y=0.99450000 Z=0.43350000
> MULT= 8 ISPLIT= 8
> -6: X=0.36800000 Y=0.00550000 Z=0.56650000
> -6: X=0.13200000 Y=0.99450000 Z=0.06650000
> -6: X=0.86800000 Y=0.00550000 Z=0.93350000
> -6: X=0.86800000 Y=0.49450000 Z=0.93350000
> -6: X=0.13200000 Y=0.50550000 Z=0.06650000
> -6: X=0.36800000 Y=0.49450000 Z=0.56650000
> -6: X=0.63200000 Y=0.50550000 Z=0.43350000
> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -7: X=0.62550000 Y=0.14650000 Z=0.36060000
> MULT= 8 ISPLIT= 8
> -7: X=0.37450000 Y=0.85350000 Z=0.63940000
> -7: X=0.12550000 Y=0.14650000 Z=0.13940000
> -7: X=0.87450000 Y=0.85350000 Z=0.86060000
> -7: X=0.87450000 Y=0.64650000 Z=0.86060000
> -7: X=0.12550000 Y=0.35350000 Z=0.13940000
> -7: X=0.37450000 Y=0.64650000 Z=0.63940000
> -7: X=0.62550000 Y=0.35350000 Z=0.36060000
> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -8: X=0.12790000 Y=0.03140000 Z=0.25570000
> MULT= 8 ISPLIT= 8
> -8: X=0.87210000 Y=0.96860000 Z=0.74430000
> -8: X=0.62790000 Y=0.03140000 Z=0.24430000
> -8: X=0.37210000 Y=0.96860000 Z=0.75570000
> -8: X=0.37210000 Y=0.53140000 Z=0.75570000
> -8: X=0.62790000 Y=0.46860000 Z=0.24430000
> -8: X=0.87210000 Y=0.53140000 Z=0.74430000
> -8: X=0.12790000 Y=0.46860000 Z=0.25570000
> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -9: X=0.86300000 Y=0.32750000 Z=0.52310000
> MULT= 8 ISPLIT= 8
> -9: X=0.13700000 Y=0.67250000 Z=0.47690000
> -9: X=0.36300000 Y=0.32750000 Z=0.97690000
> -9: X=0.63700000 Y=0.67250000 Z=0.02310000
> -9: X=0.63700000 Y=0.82750000 Z=0.02310000
> -9: X=0.36300000 Y=0.17250000 Z=0.97690000
> -9: X=0.13700000 Y=0.82750000 Z=0.47690000
> -9: X=0.86300000 Y=0.17250000 Z=0.52310000
> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -10: X=0.13790000 Y=0.31080000 Z=0.83830000
> MULT= 8 ISPLIT= 8
> -10: X=0.86210000 Y=0.68920000 Z=0.16170000
> -10: X=0.63790000 Y=0.31080000 Z=0.66170000
> -10: X=0.36210000 Y=0.68920000 Z=0.33830000
> -10: X=0.36210000 Y=0.81080000 Z=0.33830000
> -10: X=0.63790000 Y=0.18920000 Z=0.66170000
> -10: X=0.86210000 Y=0.81080000 Z=0.16170000
> -10: X=0.13790000 Y=0.18920000 Z=0.83830000
> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -11: X=0.38940000 Y=0.81260000 Z=0.15840000
> MULT= 8 ISPLIT= 8
> -11: X=0.61060000 Y=0.18740000 Z=0.84160000
> -11: X=0.88940000 Y=0.81260000 Z=0.34160000
> -11: X=0.11060000 Y=0.18740000 Z=0.65840000
> -11: X=0.11060000 Y=0.31260000 Z=0.65840000
> -11: X=0.88940000 Y=0.68740000 Z=0.34160000
> -11: X=0.61060000 Y=0.31260000 Z=0.84160000
> -11: X=0.38940000 Y=0.68740000 Z=0.15840000
> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -12: X=0.16140000 Y=0.11260000 Z=0.50680000
> MULT= 8 ISPLIT= 8
> -12: X=0.83860000 Y=0.88740000 Z=0.49320000
> -12: X=0.66140000 Y=0.11260000 Z=0.99320000
> -12: X=0.33860000 Y=0.88740000 Z=0.00680000
> -12: X=0.33860000 Y=0.61260000 Z=0.00680000
> -12: X=0.66140000 Y=0.38740000 Z=0.99320000
> -12: X=0.83860000 Y=0.61260000 Z=0.49320000
> -12: X=0.16140000 Y=0.38740000 Z=0.50680000
> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -13: X=0.50960000 Y=0.12530000 Z=0.52750000
> MULT= 8 ISPLIT= 8
> -13: X=0.49040000 Y=0.87470000 Z=0.47250000
> -13: X=0.00960000 Y=0.12530000 Z=0.97250000
> -13: X=0.99040000 Y=0.87470000 Z=0.02750000
> -13: X=0.99040000 Y=0.62530000 Z=0.02750000
> -13: X=0.00960000 Y=0.37470000 Z=0.97250000
> -13: X=0.49040000 Y=0.62530000 Z=0.47250000
> -13: X=0.50960000 Y=0.37470000 Z=0.52750000
> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -14: X=0.36830000 Y=0.25000000 Z=0.56946000
> MULT= 4 ISPLIT= 8
> -14: X=0.63170000 Y=0.75000000 Z=0.43054000
> -14: X=0.86830000 Y=0.25000000 Z=0.93054000
> -14: X=0.13170000 Y=0.75000000 Z=0.06946000
> Si NPT= 781 R0=0.00010000 RMT= 2.1700 Z: 14.0
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -15: X=0.37250000 Y=0.25000000 Z=0.73428000
> MULT= 4 ISPLIT= 8
> -15: X=0.62750000 Y=0.75000000 Z=0.26572000
> -15: X=0.87250000 Y=0.25000000 Z=0.76572000
> -15: X=0.12750000 Y=0.75000000 Z=0.23428000
> Si NPT= 781 R0=0.00010000 RMT= 2.1700 Z: 14.0
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -16: X=0.12650000 Y=0.25000000 Z=0.48891000
> MULT= 4 ISPLIT= 8
> -16: X=0.87350000 Y=0.75000000 Z=0.51109000
> -16: X=0.62650000 Y=0.25000000 Z=0.01109000
> -16: X=0.37350000 Y=0.75000000 Z=0.98891000
> Si NPT= 781 R0=0.00010000 RMT= 2.1700 Z: 14.0
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -17: X=0.61390000 Y=0.25000000 Z=0.49135000
> MULT= 4 ISPLIT= 8
> -17: X=0.38610000 Y=0.75000000 Z=0.50865000
> -17: X=0.11390000 Y=0.25000000 Z=0.00865000
> -17: X=0.88610000 Y=0.75000000 Z=0.99135000
> Si NPT= 781 R0=0.00010000 RMT= 2.1700 Z: 14.0
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -18: X=0.87491000 Y=0.36853000 Z=0.24849000
> MULT= 8 ISPLIT= 8
> -18: X=0.12509000 Y=0.63147000 Z=0.75151000
> -18: X=0.37491000 Y=0.36853000 Z=0.25151000
> -18: X=0.62509000 Y=0.63147000 Z=0.74849000
> -18: X=0.62509000 Y=0.86853000 Z=0.74849000
> -18: X=0.37491000 Y=0.13147000 Z=0.25151000
> -18: X=0.12509000 Y=0.86853000 Z=0.75151000
> -18: X=0.87491000 Y=0.13147000 Z=0.24849000
> Si NPT= 781 R0=0.00010000 RMT= 2.1700 Z: 14.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -19: X=0.88939000 Y=0.43586000 Z=0.38484000
> MULT= 8 ISPLIT= 8
> -19: X=0.11061000 Y=0.56414000 Z=0.61516000
> -19: X=0.38939000 Y=0.43586000 Z=0.11516000
> -19: X=0.61061000 Y=0.56414000 Z=0.88484000
> -19: X=0.61061000 Y=0.93586000 Z=0.88484000
> -19: X=0.38939000 Y=0.06414000 Z=0.11516000
> -19: X=0.11061000 Y=0.93586000 Z=0.61516000
> -19: X=0.88939000 Y=0.06414000 Z=0.38484000
> Si NPT= 781 R0=0.00010000 RMT= 2.1700 Z: 14.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -20: X=0.88097000 Y=0.55033000 Z=0.33300000
> MULT= 8 ISPLIT= 8
> -20: X=0.11903000 Y=0.44967000 Z=0.66700000
> -20: X=0.38097000 Y=0.55033000 Z=0.16700000
> -20: X=0.61903000 Y=0.44967000 Z=0.83300000
> -20: X=0.61903000 Y=0.05033000 Z=0.83300000
> -20: X=0.38097000 Y=0.94967000 Z=0.16700000
> -20: X=0.11903000 Y=0.05033000 Z=0.66700000
> -20: X=0.88097000 Y=0.94967000 Z=0.33300000
> Si NPT= 781 R0=0.00010000 RMT= 2.1700 Z: 14.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -21: X=0.87928000 Y=0.55246000 Z=0.16873000
> MULT= 8 ISPLIT= 8
> -21: X=0.12072000 Y=0.44754000 Z=0.83127000
> -21: X=0.37928000 Y=0.55246000 Z=0.33127000
> -21: X=0.62072000 Y=0.44754000 Z=0.66873000
> -21: X=0.62072000 Y=0.05246000 Z=0.66873000
> -21: X=0.37928000 Y=0.94754000 Z=0.33127000
> -21: X=0.12072000 Y=0.05246000 Z=0.83127000
> -21: X=0.87928000 Y=0.94754000 Z=0.16873000
> Si NPT= 781 R0=0.00010000 RMT= 2.1700 Z: 14.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -22: X=0.86944000 Y=0.43935000 Z=0.11499000
> MULT= 8 ISPLIT= 8
> -22: X=0.13056000 Y=0.56065000 Z=0.88501000
> -22: X=0.36944000 Y=0.43935000 Z=0.38501000
> -22: X=0.63056000 Y=0.56065000 Z=0.61499000
> -22: X=0.63056000 Y=0.93935000 Z=0.61499000
> -22: X=0.36944000 Y=0.06065000 Z=0.38501000
> -22: X=0.13056000 Y=0.93935000 Z=0.88501000
> -22: X=0.86944000 Y=0.06065000 Z=0.11499000
> Si NPT= 781 R0=0.00010000 RMT= 2.1700 Z: 14.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 8 NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0-1 0.00000000
> 1
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 2
> -1 0 0 0.50000000
> 0-1 0 0.00000000
> 0 0 1 0.50000000
> 3
> -1 0 0 0.00000000
> 0 1 0 0.50000000
> 0 0-1 0.00000000
> 4
> -1 0 0 0.50000000
> 0 1 0 0.50000000
> 0 0 1 0.50000000
> 5
> 1 0 0 0.50000000
> 0-1 0 0.50000000
> 0 0-1 0.50000000
> 6
> 1 0 0 0.00000000
> 0-1 0 0.50000000
> 0 0 1 0.00000000
> 7
> 1 0 0 0.50000000
> 0 1 0 0.00000000
> 0 0-1 0.50000000
> 8
>
>
>
> _______________________________________________
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--
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/
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