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/ > --------------------------------------------------------------------- > ----- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien