[Wien] EFERMI OUT OF ENERGY RANGE
Jinjan Ren
ren at uni-muenster.de
Mon Sep 5 12:33:11 CEST 2011
Dear Gerhard:
Thank you four your suggestions. The structure should be no problem
because one of our former group member has done it.
Best,
Jinjun
Fecher wrote on 2011-09-05:
> it seems youre RMTs are all rather small, are you sure that the
> structure is correct ?
> Check with XCrysden whether the structure looks realy as what you
> like to have
> Ciao
> Gerhard
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at
> [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von
> "Jinjan Ren [ren at uni-muenster.de]
> Gesendet: Montag, 5. September 2011 11:09
> Bis: wien at zeus.theochem.tuwien.ac.at
> Betreff: [Wien] EFERMI OUT OF ENERGY RANGE
> 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
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