Dear Laurence Marks:
Thanks for your suggestions. I have set the RKMAX to 5.5 and
used TEMP instead of TETRA (no TEMPS in our wien2k). But it
still stop due to error:
The error information is:
The daylife is:
cycle 1 (Mo 5. Sep 17:44:34 CEST 2011) (40/99 to go)
> lapw0 (17:44:34) 41.634u 0.612s 0:42.31 99.8% 0+0k 0+14752io 0pf+0w
> lapw1 -c (17:45:16) 302.130u 0.976s 5:03.33 99.9% 0+0k 0+41232io
> 0pf+0w
> lapw2 -c (17:50:20) 6.716u 0.424s 0:07.34 97.1% 0+0k 0+16136io 0pf+0w
> lcore (17:50:27) 0.156u 0.052s 0:00.20 100.0% 0+0k 0+2592io 0pf+0w
> mixer (17:50:27) 1.336u 0.384s 0:01.72 99.4% 0+0k 0+25152io 0pf+0w
:ENERGY convergence: 0 0.0001 0
:CHARGE convergence: 0 0.001 0
ec cc and fc_conv 0 0 1
cycle 2 (Mo 5. Sep 17:50:29 CEST 2011) (39/98 to go)
> lapw0 (17:50:29) 41.690u 0.548s 0:42.25 99.9% 0+0k 0+14752io 0pf+0w
> lapw1 -c (17:51:11) 308.743u 0.832s 5:09.63 99.9% 0+0k 0+41104io
> 0pf+0w
> lapw2 -c (17:56:21) 6.636u 0.452s 0:07.34 96.4% 0+0k 0+16136io 0pf+0w
> lcore (17:56:28) 0.164u 0.044s 0:00.20 100.0% 0+0k 0+2592io 0pf+0w
> mixer (17:56:29) 1.396u 0.380s 0:01.77 100.0% 0+0k 0+25152io 0pf+0w
:ENERGY convergence: 0 0.0001 0
:CHARGE convergence: 0 0.001 0
ec cc and fc_conv 0 0 1
cycle 3 (Mo 5. Sep 17:56:31 CEST 2011) (38/97 to go)
> lapw0 (17:56:31) 41.638u 0.572s 0:42.24 99.9% 0+0k 0+14752io 0pf+0w
> lapw1 -c (17:57:13) 2.136u 0.104s 0:02.23 100.0% 0+0k 0+4584io 0pf+0w
> stop error
'SELECT' - no energy limits found for L= 1
'SELECT' - E-bottom -1.37200 E-top -200.00000
wrote on 2011-09-05:
> Also:
> a) Use RKMAX of 5.0-5.5 (not 7) -- 7 is far too big for min(RMT) of
> 1.2 or so. (Roughly RKMAX/min(RMT) of 3.5 or so, slightly larger for
> small min(RMT))
> b) Use the suggestion from setrmt. The RMT for the B is too small and
> is going to lead to problems.
> c) Use TEMPS, later you can change back to TETRA
> d) As Peter said, start again. Once it has gone badly wrong it is
> hard
> to fix except for an expert.
> On Mon, Sep 5, 2011 at 7:31 AM, Peter Blaha
> <pblaha at theochem.tuwien.ac.at> wrote:
> > The problem stems probably already from previous iterations, at
> > least it is
> > very
> > unrealistic that different Al sites have so different semicore
> > energies
> > (E-parameters
> > in case.scf1).
> > In the current scf cycle you have "Eigenvalues below ..." and
> > completely
> > unrealistic eigenvalues.
> > Go back to ?dstart; examine the scf file where/when the first time
> > unrealistic
> > occupations, spurious eigenvalues or even "small" QTL-B values
> > occured.
> > You may have to fix/adjust the energy parameters.
> > Am 05.09.2011 11:09, schrieb Jinjan Ren:
> >> Dear respected wien2k uses and Peter Blaha:
> >> ? ? ? ? I am doing the EFG calculation of Al5BO9 crystalline. But
> >> I always
> >> ? ? ? ? have problems at the SCF. ?I have used different RMTs and
> >> E(core)
> >> but
> >> ? ? ? ? the SCF cannot converge or stop due to error. ?one case of
> >> the
> >> ? ? ? ? problems are attached.
> >> I set the E(core)=-7. And set the Gmax back to 14. ?What's problem
> >> do you
> >> think in the SCF ? Thanks a lot!
> >> Best,
> >> Jinjun Ren
> >> 'FERMI' - EFERMI OUT OF ENERGY RANGE
> >> ?'FERMI' - STOP IN EFI
> >> ?'FERMI' - ENERGY OF LOWER BOUND ? ? ? ? ? ? ? ? : -11.26674
> >> ?'FERMI' - NUMBER OF STATES AT THE LOWER BOUND ? : ? 0.00000
> >> ?'FERMI' - ENERGY OF UPPER BOUND ? ? ? ? ? ? ? ? : ? 2.00773
> >> ?'FERMI' - NUMBER OF STATES AT THE UPPER BOUND ? : ?85.00000
> >> ?'FERMI' - ADD ? 85.00000
> >> ?'FERMI' - SOS 0.0000.0000.0000.0000.0000.0005.0000.0000.0001.000
> >> ?'FERMI' - NOS **************************************************
> >> daylife:
> >> start ? (Sa 3. Sep 22:13:25 CEST 2011) with lapw0 (40/99 to go)
> >> ? ? cycle 1 ? ? (Sa 3. Sep 22:13:25 CEST 2011) ?(40/99 to go)
> >>> ? lapw0 ? ? ? (22:13:25) 61.583u 0.752s 1:03.08 98.8% 0+0k
> >>> 3968+15808io
> >>> ? 5pf+0w
> >>> ? lapw1 ?-c ? (22:14:29) 1267.659u 4.912s 26:52.19 78.9% ? ?
> >>> ?0+0k
> >>> ? 2676712+61920io 51197pf+0w
> >>> ? lapw2 -c ? ?(22:41:21) 10.444u 0.552s 0:12.31 89.2% 0+0k
> >>> 52976+18256io
> >>> ? 5pf+0w
> >>> ? lcore ? ? ? (22:41:34) 0.168u 0.052s 0:00.57 36.8% ?0+0k
> >>> 16024+2592io
> >>> ? 3pf+0w
> >>> ? mixer ? ? ? (22:41:35) 1.764u 0.384s 0:02.23 95.9% ?0+0k
> >>> 2976+26992io
> >>> ? 5pf+0w
> >> :ENERGY convergence: ?0 0.0001 0
> >> :CHARGE convergence: ?0 0.001 0
> >> ec cc and fc_conv 0 0 1
> >> ? ? cycle 2 ? ? (Sa 3. Sep 22:41:38 CEST 2011) ?(39/98 to go)
> >>> ? lapw0 ? ? ? (22:41:38) 57.247u 0.684s 0:58.00 99.8% 0+0k
> >>> 3920+15808io
> >>> ? 5pf+0w
> >>> ? lapw1 ?-c ? (22:42:36) 1286.904u 5.516s 29:15.18 73.6% ? ?
> >>> ?0+0k
> >>> ? 3280144+59280io 66163pf+0w
> >>> ? lapw2 -c ? ?(23:11:52) 10.364u 0.580s 0:12.83 85.2% 0+0k
> >>> 61416+18248io
> >>> ? 5pf+0w
> >>> ? lcore ? ? ? (23:12:06) 0.136u 0.080s 0:00.36 58.3% ?0+0k
> >>> 16016+2592io
> >>> ? 3pf+0w
> >>> ? mixer ? ? ? (23:12:06) 1.648u 0.424s 0:02.30 89.5% ?0+0k
> >>> 13752+26992io
> >>> ? 5pf+0w
> >> :ENERGY convergence: ?0 0.0001 0
> >> :CHARGE convergence: ?0 0.001 0
> >> ec cc and fc_conv 0 0 1
> >> ? ? cycle 3 ? ? (Sa 3. Sep 23:12:09 CEST 2011) ?(38/97 to go)
> >>> ? lapw0 ? ? ? (23:12:09) 57.023u 0.720s 0:58.66 98.4% 0+0k
> >>> 3920+15808io
> >>> ? 5pf+0w
> >>> ? lapw1 ?-c ? (23:13:08) 1276.103u 5.104s 29:57.59 71.2% ? ?
> >>> ?0+0k
> >>> ? 3228488+43360io 66887pf+0w
> >>> ? lapw2 -c ? ?(23:43:06) 10.304u 0.528s 0:12.02 90.0% 0+0k
> >>> 51440+18240io
> >>> ? 5pf+0w
> >>> ? lcore ? ? ? (23:43:18) 0.164u 0.056s 0:00.48 43.7% ?0+0k
> >>> 16016+2592io
> >>> ? 3pf+0w
> >>> ? mixer ? ? ? (23:43:19) 1.672u 0.452s 0:02.51 84.4% ?0+0k
> >>> 24520+26992io
> >>> ? 5pf+0w
> >> :ENERGY convergence: ?0 0.0001 5.2490185000000000
> >> :CHARGE convergence: ?0 0.001 .6337501
> >> ec cc and fc_conv 0 0 1
> >> ? ? cycle 4 ? ? (Sa 3. Sep 23:43:22 CEST 2011) ?(37/96 to go)
> >>> ? lapw0 ? ? ? (23:43:22) 57.543u 0.660s 0:58.31 99.8% 0+0k
> >>> 3920+15808io
> >>> ? 5pf+0w
> >>> ? lapw1 ?-c ? (23:44:20) 1257.138u 4.808s 28:28.95 73.8% ? ?
> >>> ?0+0k
> >>> ? 2956192+32760io 58150pf+0w
> >>> ? lapw2 -c ? ?(00:12:50) 0.148u 0.100s 0:00.81 29.6% ?0+0k
> >>> 36168+2960io
> >>> ? 5pf+0w
> >>> ? stop error
> >> itle
> >> CXY LATTICE,NONEQUIV.ATOMS: 1236_Cmc21
> >> MODE OF CALC=RELA unit=ang
> >> ?10.714751 28.364800 14.526331 90.000000 90.000000 90.000000
> >> ATOM ?-1: X=0.00000000 Y=0.51560000 Z=0.50000000
> >> ? ? ? ? ? MULT= 2 ? ? ? ? ?ISPLIT= 8
> >> ? ? ? -1: X=0.00000000 Y=0.48440000 Z=0.00000000
> >> B 1 ? ? ? ?NPT= ?781 ?R0=0.00010000 RMT= ? ?1.1500 ? Z: ?5.0
> >> LOCAL ROT MATRIX: ? ?0.0000000 0.0000000 1.0000000
> >> ? ? ? ? ? ? ? ? ? ? ?1.0000000 0.0000000 0.0000000
> >> ? ? ? ? ? ? ? ? ? ? ?0.0000000 1.0000000 0.0000000
> >> ATOM ?-2: X=0.25190000 Y=0.38380000 Z=0.27900000
> >> ? ? ? ? ? MULT= 4 ? ? ? ? ?ISPLIT= 8
> >> ? ? ? -2: X=0.74810000 Y=0.61620000 Z=0.77900000
> >> ? ? ? -2: X=0.74810000 Y=0.38380000 Z=0.27900000
> >> ? ? ? -2: X=0.25190000 Y=0.61620000 Z=0.77900000
> >> Al1 ? ? ? ?NPT= ?781 ?R0=0.00010000 RMT= ? ?1.7000 ? Z: 13.0
> >> LOCAL ROT MATRIX: ? ?1.0000000 0.0000000 0.0000000
> >> ? ? ? ? ? ? ? ? ? ? ?0.0000000 1.0000000 0.0000000
> >> ? ? ? ? ? ? ? ? ? ? ?0.0000000 0.0000000 1.0000000
> >> ATOM ?-3: X=0.00000000 Y=0.24440000 Z=0.46480000
> >> ? ? ? ? ? MULT= 2 ? ? ? ? ?ISPLIT= 8
> >> ? ? ? -3: X=0.00000000 Y=0.75560000 Z=0.96480000
> >> Al2 ? ? ? ?NPT= ?781 ?R0=0.00010000 RMT= ? ?1.7000 ? Z: 13.0
> >> LOCAL ROT MATRIX: ? ?0.0000000 0.0000000 1.0000000
> >> ? ? ? ? ? ? ? ? ? ? ?1.0000000 0.0000000 0.0000000
> >> ? ? ? ? ? ? ? ? ? ? ?0.0000000 1.0000000 0.0000000
> >> ATOM ?-4: X=0.00000000 Y=0.05620000 Z=0.46120000
> >> ? ? ? ? ? MULT= 2 ? ? ? ? ?ISPLIT= 8
> >> ? ? ? -4: X=0.00000000 Y=0.94380000 Z=0.96120000
> >> Al3 ? ? ? ?NPT= ?781 ?R0=0.00010000 RMT= ? ?1.7000 ? Z: 13.0
> >> LOCAL ROT MATRIX: ? ?0.0000000 0.0000000 1.0000000
> >> ? ? ? ? ? ? ? ? ? ? ?1.0000000 0.0000000 0.0000000
> >> ? ? ? ? ? ? ? ? ? ? ?0.0000000 1.0000000 0.0000000
> >> ATOM ?-5: X=0.00000000 Y=0.79670000 Z=0.61320000
> >> ? ? ? ? ? MULT= 2 ? ? ? ? ?ISPLIT= 8
> >> ? ? ? -5: X=0.00000000 Y=0.20330000 Z=0.11320000
> >> Al4 ? ? ? ?NPT= ?781 ?R0=0.00010000 RMT= ? ?1.7000 ? Z: 13.0
> >> LOCAL ROT MATRIX: ? ?0.0000000 0.0000000 1.0000000
> >> ? ? ? ? ? ? ? ? ? ? ?1.0000000 0.0000000 0.0000000
> >> ? ? ? ? ? ? ? ? ? ? ?0.0000000 1.0000000 0.0000000
> >> ATOM ?-6: X=0.28900000 Y=0.04830000 Z=0.56350000
> >> ? ? ? ? ? MULT= 4 ? ? ? ? ?ISPLIT= 8
> >> ? ? ? -6: X=0.71100000 Y=0.95170000 Z=0.06350000
> >> ? ? ? -6: X=0.71100000 Y=0.04830000 Z=0.56350000
> >> ? ? ? -6: X=0.28900000 Y=0.95170000 Z=0.06350000
> >> O 1 ? ? ? ?NPT= ?781 ?R0=0.00010000 RMT= ? ?1.2500 ? 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 ?-7: X=0.25700000 Y=0.30960000 Z=0.47920000
> >> ? ? ? ? ? MULT= 4 ? ? ? ? ?ISPLIT= 8
> >> ? ? ? -7: X=0.74300000 Y=0.69040000 Z=0.97920000
> >> ? ? ? -7: X=0.74300000 Y=0.30960000 Z=0.47920000
> >> ? ? ? -7: X=0.25700000 Y=0.69040000 Z=0.97920000
> >> O 2 ? ? ? ?NPT= ?781 ?R0=0.00010000 RMT= ? ?1.2500 ? 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 ?-8: X=0.00000000 Y=0.14870000 Z=0.31810000
> >> ? ? ? ? ? MULT= 2 ? ? ? ? ?ISPLIT= 8
> >> ? ? ? -8: X=0.00000000 Y=0.85130000 Z=0.81810000
> >> O 3 ? ? ? ?NPT= ?781 ?R0=0.00010000 RMT= ? ?1.2500 ? Z: ?8.0
> >> LOCAL ROT MATRIX: ? ?0.0000000 0.0000000 1.0000000
> >> ? ? ? ? ? ? ? ? ? ? ?1.0000000 0.0000000 0.0000000
> >> ? ? ? ? ? ? ? ? ? ? ?0.0000000 1.0000000 0.0000000
> >> ATOM ?-9: X=0.00000000 Y=0.69120000 Z=0.71350000
> >> ? ? ? ? ? MULT= 2 ? ? ? ? ?ISPLIT= 8
> >> ? ? ? -9: X=0.00000000 Y=0.30880000 Z=0.21350000
> >> O 4 ? ? ? ?NPT= ?781 ?R0=0.00010000 RMT= ? ?1.2500 ? Z: ?8.0
> >> LOCAL ROT MATRIX: ? ?0.0000000 0.0000000 1.0000000
> >> ? ? ? ? ? ? ? ? ? ? ?1.0000000 0.0000000 0.0000000
> >> ? ? ? ? ? ? ? ? ? ? ?0.0000000 1.0000000 0.0000000
> >> ATOM -10: X=0.00000000 Y=0.16700000 Z=0.64850000
> >> ? ? ? ? ? MULT= 2 ? ? ? ? ?ISPLIT= 8
> >> ? ? ?-10: X=0.00000000 Y=0.83300000 Z=0.14850000
> >> O 5 ? ? ? ?NPT= ?781 ?R0=0.00010000 RMT= ? ?1.2500 ? Z: ?8.0
> >> LOCAL ROT MATRIX: ? ?0.0000000 0.0000000 1.0000000
> >> ? ? ? ? ? ? ? ? ? ? ?1.0000000 0.0000000 0.0000000
> >> ? ? ? ? ? ? ? ? ? ? ?0.0000000 1.0000000 0.0000000
> >> ATOM -11: X=0.00000000 Y=0.95430000 Z=0.34980000
> >> ? ? ? ? ? MULT= 2 ? ? ? ? ?ISPLIT= 8
> >> ? ? ?-11: X=0.00000000 Y=0.04570000 Z=0.84980000
> >> O 6 ? ? ? ?NPT= ?781 ?R0=0.00010000 RMT= ? ?1.2500 ? Z: ?8.0
> >> LOCAL ROT MATRIX: ? ?0.0000000 0.0000000 1.0000000
> >> ? ? ? ? ? ? ? ? ? ? ?1.0000000 0.0000000 0.0000000
> >> ? ? ? ? ? ? ? ? ? ? ?0.0000000 1.0000000 0.0000000
> >> ATOM -12: X=0.00000000 Y=0.45370000 Z=0.37130000
> >> ? ? ? ? ? MULT= 2 ? ? ? ? ?ISPLIT= 8
> >> ? ? ?-12: X=0.00000000 Y=0.54630000 Z=0.87130000
> >> O 7 ? ? ? ?NPT= ?781 ?R0=0.00010000 RMT= ? ?1.2500 ? Z: ?8.0
> >> LOCAL ROT MATRIX: ? ?0.0000000 0.0000000 1.0000000
> >> ? ? ? ? ? ? ? ? ? ? ?1.0000000 0.0000000 0.0000000
> >> ? ? ? ? ? ? ? ? ? ? ?0.0000000 1.0000000 0.0000000
> >> ? ?4 ? ? ?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 0.50000000
> >> ? ? ? ?2
> >> ?1 0 0 0.00000000
> >> ?0-1 0 0.00000000
> >> ?0 0 1 0.50000000
> >> ? ? ? ?3
> >> -1 0 0 0.00000000
> >> ?0 1 0 0.00000000
> >> ?0 0 1 0.00000000
> >> ? ? ? ?4
> >> WFFIL ? ? ? ?(WFPRI, SUPWF)
> >> ? 7.00 ? ? ? 10 ? ?4 (R-MT*K-MAX; MAX L IN WF, V-NMT
> >> ? 0.30 ? ?2 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES,
> >> global
> >> APW/LAPW)
> >> ?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)
> >> ?1 ? ?0.30 ? ? ?0.000 CONT 1
> >> ?1 ? -4.80 ? ? ?0.001 STOP 1
> >> ?0 ? ?0.30 ? ? ?0.000 CONT 1
> >> ? 0.30 ? ?3 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES,
> >> global
> >> APW/LAPW)
> >> ?1 ? ?0.30 ? ? ?0.000 CONT 1
> >> ?1 ? -4.80 ? ? ?0.001 STOP 1
> >> ?0 ? ?0.30 ? ? ?0.000 CONT 1
> >> ? 0.30 ? ?3 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES,
> >> global
> >> APW/LAPW)
> >> ?1 ? ?0.30 ? ? ?0.000 CONT 1
> >> ?1 ? -4.80 ? ? ?0.001 STOP 1
> >> ?0 ? ?0.30 ? ? ?0.000 CONT 1
> >> ? 0.30 ? ?3 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES,
> >> global
> >> APW/LAPW)
> >> ?1 ? ?0.30 ? ? ?0.000 CONT 1
> >> ?1 ? -4.80 ? ? ?0.001 STOP 1
> >> ?0 ? ?0.30 ? ? ?0.000 CONT 1
> >> ? 0.30 ? ?2 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES,
> >> global
> >> APW/LAPW)
> >> ?0 ? -1.55 ? ? ?0.002 CONT 1
> >> ?1 ? ?0.30 ? ? ?0.000 CONT 1
> >> ? 0.30 ? ?2 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES,
> >> global
> >> APW/LAPW)
> >> ?0 ? -1.55 ? ? ?0.002 CONT 1
> >> ?1 ? ?0.30 ? ? ?0.000 CONT 1
> >> ? 0.30 ? ?2 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES,
> >> global
> >> APW/LAPW)
> >> ?0 ? -1.55 ? ? ?0.002 CONT 1
> >> ?1 ? ?0.30 ? ? ?0.000 CONT 1
> >> ? 0.30 ? ?2 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES,
> >> global
> >> APW/LAPW)
> >> ?0 ? -1.55 ? ? ?0.002 CONT 1
> >> ?1 ? ?0.30 ? ? ?0.000 CONT 1
> >> ? 0.30 ? ?2 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES,
> >> global
> >> APW/LAPW)
> >> ?0 ? -1.55 ? ? ?0.002 CONT 1
> >> ?1 ? ?0.30 ? ? ?0.000 CONT 1
> >> ? 0.30 ? ?2 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES,
> >> global
> >> APW/LAPW)
> >> ?0 ? -1.55 ? ? ?0.002 CONT 1
> >> ?1 ? ?0.30 ? ? ?0.000 CONT 1
> >> ? 0.30 ? ?2 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES,
> >> global
> >> APW/LAPW)
> >> ?0 ? -1.55 ? ? ?0.002 CONT 1
> >> ?1 ? ?0.30 ? ? ?0.000 CONT 1
> >> K-VECTORS FROM UNIT:4 ?-12.0 ? ? ? 2.0 ? 119 ? emin/emax/nband
> >> #red
> >> ? ? ? ? ? ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM ?B 1
> >> :e__0001: OVERALL ENERGY PARAMETER IS ? ?0.3000
> >> ? ? ? ? ? OVERALL BASIS SET ON ATOM IS LAPW
> >> :E0_0001: E( 0)= ? ?0.3000
> >> ? ? ? ? ? ? ?APW+lo
> >> :E1_0001: E( 1)= ? ?0.3000
> >> ? ? ? ? ? ? ?APW+lo
> >> ? ? ? ? ? ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM ?Al1
> >> :e__0002: OVERALL ENERGY PARAMETER IS ? ?0.3000
> >> ? ? ? ? ? OVERALL BASIS SET ON ATOM IS LAPW
> >> :E1_0002: E( 1)= ? ?0.3000
> >> ? ? ? ? ? ? ?APW+lo
> >> :E1_0002: E( 1)= ? -4.8720 ? E(BOTTOM)= ? -4.950 ? E(TOP)= ?
> >> -4.794
> >> ? ? ? ? ? ? ?LOCAL ORBITAL
> >> :E0_0002: E( 0)= ? ?0.3000
> >> ? ? ? ? ? ? ?APW+lo
> >> ? ? ? ? ? ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM ?Al2
> >> :e__0003: OVERALL ENERGY PARAMETER IS ? ?0.3000
> >> ? ? ? ? ? OVERALL BASIS SET ON ATOM IS LAPW
> >> :E1_0003: E( 1)= ? ?0.3000
> >> ? ? ? ? ? ? ?APW+lo
> >> :E1_0003: E( 1)= ? -2.0200 ? E(BOTTOM)= ? -2.177 ? E(TOP)= ?
> >> -1.863
> >> ? ? ? ? ? ? ?LOCAL ORBITAL
> >> :E0_0003: E( 0)= ? ?0.3000
> >> ? ? ? ? ? ? ?APW+lo
> >> ? ? ? ? ? ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM ?Al3
> >> :e__0004: OVERALL ENERGY PARAMETER IS ? ?0.3000
> >> ? ? ? ? ? OVERALL BASIS SET ON ATOM IS LAPW
> >> :E1_0004: E( 1)= ? ?0.3000
> >> ? ? ? ? ? ? ?APW+lo
> >> :E1_0004: E( 1)= ? -2.0050 ? E(BOTTOM)= ? -2.162 ? E(TOP)= ?
> >> -1.848
> >> ? ? ? ? ? ? ?LOCAL ORBITAL
> >> :E0_0004: E( 0)= ? ?0.3000
> >> ? ? ? ? ? ? ?APW+lo
> >> ? ? ? ? ? ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM ?Al4
> >> :e__0005: OVERALL ENERGY PARAMETER IS ? ?0.3000
> >> ? ? ? ? ? OVERALL BASIS SET ON ATOM IS LAPW
> >> :E1_0005: E( 1)= ? ?0.3000
> >> ? ? ? ? ? ? ?APW+lo
> >> :E1_0005: E( 1)= ? -1.9675 ? E(BOTTOM)= ? -2.125 ? E(TOP)= ?
> >> -1.810
> >> ? ? ? ? ? ? ?LOCAL ORBITAL
> >> :E0_0005: E( 0)= ? ?0.3000
> >> ? ? ? ? ? ? ?APW+lo
> >> ? ? ? ? ? ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM ?O 1
> >> :e__0006: OVERALL ENERGY PARAMETER IS ? ?0.3000
> >> ? ? ? ? ? OVERALL BASIS SET ON ATOM IS LAPW
> >> :E0_0006: E( 0)= ? -1.3160 ? E(BOTTOM)= ? -1.316 ? E(TOP)=
> >> -200.000
> >> ? ? ? ? ? ? ?APW+lo
> >> :E1_0006: E( 1)= ? ?0.3000
> >> ? ? ? ? ? ? ?APW+lo
> >> ? ? ? ? ? ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM ?O 2
> >> :e__0007: OVERALL ENERGY PARAMETER IS ? ?0.3000
> >> ? ? ? ? ? OVERALL BASIS SET ON ATOM IS LAPW
> >> :E0_0007: E( 0)= ? -1.1840 ? E(BOTTOM)= ? -1.184 ? E(TOP)=
> >> -200.000
> >> ? ? ? ? ? ? ?APW+lo
> >> :E1_0007: E( 1)= ? ?0.3000
> >> ? ? ? ? ? ? ?APW+lo
> >> ? ? ? ? ? ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM ?O 3
> >> :e__0008: OVERALL ENERGY PARAMETER IS ? ?0.3000
> >> ? ? ? ? ? OVERALL BASIS SET ON ATOM IS LAPW
> >> :E0_0008: E( 0)= ? -1.1560 ? E(BOTTOM)= ? -1.156 ? E(TOP)=
> >> -200.000
> >> ? ? ? ? ? ? ?APW+lo
> >> :E1_0008: E( 1)= ? ?0.3000
> >> ? ? ? ? ? ? ?APW+lo
> >> ? ? ? ? ? ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM ?O 4
> >> :e__0009: OVERALL ENERGY PARAMETER IS ? ?0.3000
> >> ? ? ? ? ? OVERALL BASIS SET ON ATOM IS LAPW
> >> :E0_0009: E( 0)= ? -1.2540 ? E(BOTTOM)= ? -1.254 ? E(TOP)=
> >> -200.000
> >> ? ? ? ? ? ? ?APW+lo
> >> :E1_0009: E( 1)= ? ?0.3000
> >> ? ? ? ? ? ? ?APW+lo
> >> ? ? ? ? ? ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM ?O 5
> >> :e__0010: OVERALL ENERGY PARAMETER IS ? ?0.3000
> >> ? ? ? ? ? OVERALL BASIS SET ON ATOM IS LAPW
> >> :E0_0010: E( 0)= ? -1.2520 ? E(BOTTOM)= ? -1.252 ? E(TOP)=
> >> -200.000
> >> ? ? ? ? ? ? ?APW+lo
> >> :E1_0010: E( 1)= ? ?0.3000
> >> ? ? ? ? ? ? ?APW+lo
> >> ? ? ? ? ? ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM ?O 6
> >> :e__0011: OVERALL ENERGY PARAMETER IS ? ?0.3000
> >> ? ? ? ? ? OVERALL BASIS SET ON ATOM IS LAPW
> >> :E0_0011: E( 0)= ? -1.2680 ? E(BOTTOM)= ? -1.268 ? E(TOP)=
> >> -200.000
> >> ? ? ? ? ? ? ?APW+lo
> >> :E1_0011: E( 1)= ? ?0.3000
> >> ? ? ? ? ? ? ?APW+lo
> >> ? ? ? ? ? ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM ?O 7
> >> :e__0012: OVERALL ENERGY PARAMETER IS ? ?0.3000
> >> ? ? ? ? ? OVERALL BASIS SET ON ATOM IS LAPW
> >> :E0_0012: E( 0)= ? -1.3380 ? E(BOTTOM)= ? -1.338 ? E(TOP)=
> >> -200.000
> >> ? ? ? ? ? ? ?APW+lo
> >> :E1_0012: E( 1)= ? ?0.3000
> >> ? ? ? ? ? ? ?APW+lo
> >> ? ? ? ?K= ? 1.00000 ? 0.00000 ? 0.50000 ? ? ? ? ? ?1
> >> :RKM ?: MATRIX SIZE 7066LOs: 150 ?RKM= 6.56 ?WEIGHT= 1.00 ?PGR:
> >> ? ? ? ?EIGENVALUES ARE:
> >> :EIG00001: ? ? -11.2534834 ?-10.0885751 ? -8.9012097 ? -7.7926519
> >> -7.2491211
> >> :EIG00006: ? ? ?-6.1984463 ? -5.5415301 ? -4.8675603 ? -4.8665504
> >> -4.8480924
> >> :EIG00011: ? ? ?-4.8466703 ? -4.8189469 ? -4.8183701 ? -4.5451808
> >> -3.9825895
> >> :EIG00016: ? ? ?-3.6233700 ? -2.0056187 ? -1.9855526 ? -1.9845205
> >> -1.9815481
> >> :EIG00021: ? ? ?-1.9811343 ? -1.9798995 ? -1.9775752 ? -1.9703012
> >> -1.9681222
> >> :EIG00026: ? ? ?-1.9677101 ? -1.9670303 ? -1.9651631 ? -1.9366524
> >> -1.9325094
> >> :EIG00031: ? ? ?-1.9305435 ? -1.9290984 ? -1.9279193 ? -1.9271014
> >> -1.9147972
> >> :EIG00036: ? ? ?-1.4451615 ? -0.8983716 ? -0.4341189 ? ?0.2311132
> >> ?0.7217113
> >> :EIG00041: ? ? ? 0.7284892 ? ?0.7724018 ? ?0.8089379 ? ?0.8211856
> >> ?0.8433587
> >> :EIG00046: ? ? ? 0.8516099 ? ?0.8772370 ? ?0.8829033 ? ?0.8894528
> >> ?0.9016362
> >> :EIG00051: ? ? ? 0.9366012 ? ?0.9394616 ? ?0.9875145 ? ?0.9910276
> >> ?0.9944434
> >> :EIG00056: ? ? ? 0.9996339 ? ?1.0673732 ? ?1.0691521 ? ?1.2395538
> >> ?1.5152737
> >> :EIG00061: ? ? ? 1.5680292 ? ?1.5732828 ? ?1.5917004 ? ?1.6048388
> >> ?1.6912618
> >> :EIG00066: ? ? ? 1.6964599 ? ?1.7574776 ? ?1.7625335 ? ?1.7659020
> >> ?1.7746252
> >> :EIG00071: ? ? ? 1.8121700 ? ?1.8203229 ? ?1.8324544 ? ?1.8379970
> >> ?1.8857910
> >> :EIG00076: ? ? ? 1.8889525 ? ?1.9034302 ? ?1.9145566 ? ?1.9202031
> >> ?1.9349851
> >> :EIG00081: ? ? ? 1.9525390 ? ?1.9563394 ? ?1.9650799 ? ?1.9811179
> >> ?1.9944673
> >> ? ? ? ? ? ?50 EIGENVALUES BELOW THE ENERGY ?-12.00000
> >> ? ? ? ?********************************************************
> >> :KPT ? : ? ? ?NUMBER OF K-POINTS: ? ? 1
> >> :WARN : ? ? ?WARNING: RKmax reduced due to NMATMAX
> >> _______________________________________________
> >> 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/
> > --------------------------------------------------------------------------
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> --
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> Web: www.numis.northwestern.edu
> Research is to see what everybody else has seen, and to think what
> nobody else has thought
> Albert Szent-Gyorgi
> _______________________________________________
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> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
