[Wien] EFERMI OUT OF ENERGY RANGE
Laurence Marks
L-marks at northwestern.edu
Mon Sep 5 16:34:42 CEST 2011
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
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>
--
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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