[Wien] EFERMI OUT OF ENERGY RANGE

Gerhard Fecher fecher at uni-mainz.de
Mon Sep 5 11:39:13 CEST 2011


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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