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 > > > > _______________________________________________ > 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/ --------------------------------------------------------------------------