[Wien] zero DOS at fermi level
Jinjan Ren
ren at uni-muenster.de
Fri Oct 21 11:06:33 CEST 2011
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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