[Wien] EFERMI OUT OF ENERGY RANGE
Jinjan Ren
ren at uni-muenster.de
Mon Sep 5 16:39:31 CEST 2011
Dear Peter:
Thank you for your email. Yes, you are right. It is at the third
iteration that the very big different semicore energies occur,
just before SCF stoping. I have adjusted the energy 0.2 below the
Fermi energy. But it didn't work.
Best,
Jinjun
Blaha wrote on 2011-09-05:
> 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/
> ---------------------------------------------------------------------
> -----
> _______________________________________________
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