Table of Contents

Zn centered ZnO; MufPot Abridged Output
Scattering Phase Shifts Result

This is the output data from a run of the muffin-tin program for Zinc centered Zinc Oxide resulting in the scattering phase shifts. All of the output files (muf6.all.header.out, muf7.out, muf8.mat.out, muf9.ps.out) given for this result are concatenated together within this file and delineated by headers. The outputs have been abridged to save space. They show the first few lines and last few lines of every data item to give an idea of what the output will look like. NOTE: muf8.mat.out contains the actual real phase shift results for this output. muf9.ps.out contains the paired real and imaginary phase shifts from a different form of calculation (which is not always stable).

Created: April 20, 1999 ---- Last Updated: April 21, 1999
By Mark D. Pauli

__________________________________________________________________________

Abridged Output for Zn centered ZnO for phase shifts


************************     muf6.all.header.out      ************************


1MUFFIN-TIN POTENTIAL PROGRAM     ZnO:ZnO Wurtzite STRUCTURE                                              



 AXES OF UNIT CELL
        5.3178 -3.0703  0.0000
        0.0000  6.1407  0.0000
        0.0000  0.0000  9.8399
 UNIT CELL VOLUME       321.3235
 ATOMIC VOLUME           80.3309
 WIGNER-SEITZ RADIUS      2.6767



 TYPE 1 ATOM    ZINC            
   2 ATOMS IN UNIT CELL
        0.0000  0.0000  0.0000
        1.7724  3.0707  4.9199
 ATOMIC NUMBER           30.0
 VALENCE                  0.0
 MUFFIN-TIN RADIUS        2.2916



 TYPE 2 ATOM    OXYGEN          
   2 ATOMS IN UNIT CELL
        0.0000  0.0000  3.3948
        1.7724  3.0707  8.3147
 ATOMIC NUMBER            8.0
 VALENCE                  0.0
 MUFFIN-TIN RADIUS        2.2916
1                 ATOMIC WAVEFUNCTIONS (HERMAN-SKILLMAN)   ON RADIAL MESH 





 ZINC             INTEGRATED ELECTRONIC CHARGE    30.00010     /NORMALISED TO    30.0000 ELECTRONS
 COULOMB POTENTIAL FOR ISOLATED NEUTRAL ATOM, OUT TO RADIUS,      28.50311         NX 244

1    EN           ATOMIC WAVEFUNCTIONS (HERMAN-SKILLMAN)   ON RADIAL MESH 





 OXYGEN           INTEGRATED ELECTRONIC CHARGE     8.00022     /NORMALISED TO     8.0000 ELECTRONS
 COULOMB POTENTIAL FOR ISOLATED NEUTRAL ATOM, OUT TO RADIUS,      11.02333         NX 225

1
 NEAREST NEIGHBOUR SHELLS FOR TYPE  1 ATOM  ZINC            

 DISTANCE    0.0000  3.3948  3.8595  6.0643  6.1406  6.4451  7.0165  7.2526  8.6302  8.9020  9.0390  9.5031
 NUMBER        1       1       3       6       6       1       6       3       6       6       3       6
 TYPE          1       2       2       1       1       2       2       2       1       2       2       2
 DISTANCE    9.8399 10.5919 10.6357 10.9274 11.1643 11.5987 11.9052 12.2811 12.4361 12.5346 12.7417 12.8733
 NUMBER        2      12       6       3       6      12       3       6       6       6       6       6
 TYPE          1       1       1       2       2       1       2       1       2       2       2       2
 DISTANCE   13.2346
 NUMBER        1
 TYPE          2
 NEAREST NEIGHBOUR SHELLS FOR TYPE  2 ATOM  OXYGEN          

 DISTANCE    0.0000  3.3948  3.8595  6.0643  6.1406  6.4451  7.0165  7.2526  8.6302  8.9020  9.0390  9.5031
 NUMBER        1       1       3       6       6       1       6       3       6       6       3       6
 TYPE          2       1       1       2       2       1       1       1       2       1       1       1
 DISTANCE    9.8399 10.5919 10.6357 10.9274 11.1643 11.5987 11.9052 12.2811 12.4361 12.5346 12.7417 12.8733
 NUMBER        2      12       6       3       6      12       3       6       6       6       6       6
 TYPE          2       2       2       1       1       2       1       2       1       1       1       1
 DISTANCE   13.2346
 NUMBER        1
 TYPE          1



 STATISTICAL EXCHANGE PARAMETER, ALPHA     0.7256

 MAXIMUM MTZ MESH PARAMETER, NHM   16

 MUFFIN-TIN ZERO, AS READ FROM UNIT5, RMTZ     0.0000



 MUFFIN-TIN ZERO CALCULATION

  MONTE CARLO ESTIMATES
          VOLUME    MUF.TIN.ZERO/
   178.5131      -0.8601
   149.6575      -0.8825
   147.7539      -0.8951
   146.4181      -0.8987


0SAMPLING WITH      4681 POINTS

 TRUE VOLUME OF INTERSTITIAL REGION%   119.6889     MONTE-CARLO VOLUME%              146.4181
 AVERAGE HARTREE POTENTIAL%            -0.33888     AVERAGE EXCHANGE POTENTIAL%    -0.55980
0MUFFIN-TIN ZERO%    -0.89868  RYDBERGS
1ZINC                  POTENTIALS IN RYDBERGS            MUFFIN-TIN RADIUS   2.2916

      RADIUS       HARTREE POTENTIAL           EXCHANGE      MADELUNG CORRECTION       TOTAL POTENTIAL 
     0.00015       -0.397771E+06       -0.564133E+02        0.000000E+00       -0.397826E+06
     0.00016       -0.378357E+06       -0.564048E+02        0.000000E+00       -0.378413E+06
     0.00017       -0.359891E+06       -0.563959E+02        0.000000E+00       -0.359946E+06
     0.00018       -0.342325E+06       -0.563865E+02        0.000000E+00       -0.342380E+06
     0.00018       -0.325616E+06       -0.563766E+02        0.000000E+00       -0.325671E+06
...
     1.82215       -0.979740E+00       -0.845233E+00        0.000000E+00       -0.926288E+00
     1.91557       -0.873215E+00       -0.806720E+00        0.000000E+00       -0.781250E+00
     2.01378       -0.783897E+00       -0.777344E+00        0.000000E+00       -0.662556E+00
     2.11703       -0.710801E+00       -0.757140E+00        0.000000E+00       -0.569256E+00
     2.22557       -0.653413E+00       -0.746248E+00        0.000000E+00       -0.500975E+00
1OXYGEN                POTENTIALS IN RYDBERGS            MUFFIN-TIN RADIUS   2.2916

      RADIUS       HARTREE POTENTIAL           EXCHANGE      MADELUNG CORRECTION       TOTAL POTENTIAL 
     0.00015       -0.106104E+06       -0.144887E+02        0.000000E+00       -0.106118E+06
     0.00016       -0.100927E+06       -0.144881E+02        0.000000E+00       -0.100941E+06
     0.00017       -0.960028E+05       -0.144875E+02        0.000000E+00       -0.960163E+05
     0.00018       -0.913185E+05       -0.144868E+02        0.000000E+00       -0.913321E+05
     0.00018       -0.868627E+05       -0.144862E+02        0.000000E+00       -0.868763E+05
...
     1.82215       -0.700124E+00       -0.827015E+00        0.000000E+00       -0.628454E+00
     1.91557       -0.668137E+00       -0.796424E+00        0.000000E+00       -0.565876E+00
     2.01378       -0.648792E+00       -0.774202E+00        0.000000E+00       -0.524309E+00
     2.11703       -0.641120E+00       -0.761965E+00        0.000000E+00       -0.504400E+00
     2.22557       -0.648232E+00       -0.761866E+00        0.000000E+00       -0.511413E+00
1ZINC                  POTENTIALS IN RYDBERGS            MUFFIN-TIN RADIUS   2.2916

      RADIUS       HARTREE POTENTIAL           EXCHANGE      MADELUNG CORRECTION       TOTAL POTENTIAL 
1 PHASE SHIFT CALCULATION FOR TYPE  1 ATOM ZINC            


 Z= 30.0   NM= 260   WM=-0.4493   RM= 2.2916

        XM          -XM.VM

  0.00000000     -30.00000
  0.00015073     -29.98278
  0.00015846     -29.98191
  0.00016659     -29.98097
  0.00017513     -29.98000
...
  1.91557014      -0.74827
  2.01378345      -0.66712
  2.11703253      -0.60257
  2.22557497      -0.55748
  2.33968282       0.00000
...
 60.34108734       0.00000

  POTENTIAL (V(R)*R) IN HAR. ON H-S GRID FOR E=  3.0000
      Y           VL          Y           VL          Y           VL          

  0.0000E+00 -0.3000E+02  0.2849E-02 -0.2967E+02  0.5699E-02 -0.2934E+02
  0.8548E-02 -0.2901E+02  0.1140E-01 -0.2868E+02  0.1425E-01 -0.2835E+02
  0.1710E-01 -0.2803E+02  0.1995E-01 -0.2771E+02  0.2279E-01 -0.2741E+02
  0.2564E-01 -0.2711E+02  0.2849E-01 -0.2681E+02  0.3419E-01 -0.2624E+02
  0.3989E-01 -0.2570E+02  0.4559E-01 -0.2517E+02  0.5129E-01 -0.2467E+02
...
  0.2477E+02  0.0000E+00  0.2495E+02  0.0000E+00  0.2514E+02  0.0000E+00
  0.2532E+02  0.0000E+00  0.2550E+02  0.0000E+00  0.2568E+02  0.0000E+00
  0.2587E+02  0.0000E+00  0.2605E+02  0.0000E+00  0.2623E+02  0.0000E+00
  0.2641E+02  0.0000E+00  0.2660E+02  0.0000E+00  0.2678E+02  0.0000E+00
  0.2696E+02  0.0000E+00  0.2714E+02  0.0000E+00

 PHASE SHIFTS

FOR E=  0.0159  , SIGMA=  0.0367
FOR E=  0.0159  , SIGMA=  0.0367
 MONITOR M>5 TEST=  0.78878E-04
FOR E=  0.0159  , SIGMA=  0.0367
 MONITOR M>5 TEST=  0.15303E-03
FOR E=  0.0159  , SIGMA=  0.0367
 E=     0.25000
     9.92583     6.57671     3.12143     0.00099
FOR E=  0.0244  , SIGMA=  0.0367
FOR E=  0.0244  , SIGMA=  0.0367
 MONITOR M>5 TEST=  0.78350E-04
FOR E=  0.0244  , SIGMA=  0.0367
 MONITOR M>5 TEST=  0.15394E-03
FOR E=  0.0244  , SIGMA=  0.0367
 E=     0.25850
     9.91199     6.58668     3.12081     0.00110
FOR E=  0.0329  , SIGMA=  0.0367
FOR E=  0.0329  , SIGMA=  0.0367
 MONITOR M>5 TEST=  0.78878E-04
FOR E=  0.0329  , SIGMA=  0.0367
 MONITOR M>5 TEST=  0.15405E-03
FOR E=  0.0329  , SIGMA=  0.0367
 E=     0.26700
     9.89835     6.59638     3.12023     0.00123
...
FOR E=  1.6989  , SIGMA=  0.1930
FOR E=  1.6989  , SIGMA=  0.1930
 MONITOR M>5 TEST=  0.79210E-04
FOR E=  1.6989  , SIGMA=  0.1930
 MONITOR M>5 TEST=  0.15385E-03
FOR E=  1.6989  , SIGMA=  0.1930
 E=     1.93300
     8.55827     6.33252     3.36224     0.40574
FOR E=  1.7074  , SIGMA=  0.1934
FOR E=  1.7074  , SIGMA=  0.1934
 MONITOR M>5 TEST=  0.78682E-04
FOR E=  1.7074  , SIGMA=  0.1934
 MONITOR M>5 TEST=  0.15283E-03
FOR E=  1.7074  , SIGMA=  0.1934
 E=     1.94150
     8.55447     6.32969     3.36262     0.40910
1OXYGEN                POTENTIALS IN RYDBERGS            MUFFIN-TIN RADIUS   2.2916

      RADIUS       HARTREE POTENTIAL           EXCHANGE      MADELUNG CORRECTION       TOTAL POTENTIAL 
1 PHASE SHIFT CALCULATION FOR TYPE  2 ATOM OXYGEN          


 Z=  8.0   NM= 260   WM=-0.4493   RM= 2.2916

        XM          -XM.VM

  0.00000000      -8.00000
  0.00015073      -7.99772
  0.00015846      -7.99760
  0.00016659      -7.99748
  0.00017513      -7.99735
...
  1.91557014      -0.54199
  2.01378345      -0.52792
  2.11703253      -0.53392
  2.22557497      -0.56909
  2.33968282       0.00000
...
 60.34108734       0.00000

  POTENTIAL (V(R)*R) IN HAR. ON H-S GRID FOR E=  3.0000
      Y           VL          Y           VL          Y           VL          

  0.0000E+00 -0.8000E+01  0.4427E-02 -0.7932E+01  0.8853E-02 -0.7864E+01
  0.1328E-01 -0.7794E+01  0.1771E-01 -0.7724E+01  0.2213E-01 -0.7654E+01
  0.2656E-01 -0.7583E+01  0.3099E-01 -0.7513E+01  0.3541E-01 -0.7443E+01
  0.3984E-01 -0.7373E+01  0.4427E-01 -0.7304E+01  0.5312E-01 -0.7167E+01
  0.6197E-01 -0.7034E+01  0.7083E-01 -0.6904E+01  0.7968E-01 -0.6778E+01
...
  0.2021E+02  0.0000E+00  0.2035E+02  0.0000E+00  0.2050E+02  0.0000E+00
  0.2064E+02  0.0000E+00  0.2078E+02  0.0000E+00  0.2092E+02  0.0000E+00
  0.2106E+02  0.0000E+00  0.2120E+02  0.0000E+00  0.2135E+02  0.0000E+00
  0.2149E+02  0.0000E+00  0.2163E+02  0.0000E+00  0.2177E+02  0.0000E+00
  0.2191E+02  0.0000E+00  0.2205E+02  0.0000E+00  0.2220E+02  0.0000E+00
  0.2234E+02  0.0000E+00  0.2248E+02  0.0000E+00

 PHASE SHIFTS

FOR E=  0.0159  , SIGMA=  0.0367
FOR E=  0.0159  , SIGMA=  0.0367
FOR E=  0.0159  , SIGMA=  0.0367
 MONITOR M>5 TEST=  0.66924E-04
FOR E=  0.0159  , SIGMA=  0.0367
 E=     0.25000
     5.28785     2.76506     0.02548     0.00081
FOR E=  0.0244  , SIGMA=  0.0367
FOR E=  0.0244  , SIGMA=  0.0367
FOR E=  0.0244  , SIGMA=  0.0367
 MONITOR M>5 TEST=  0.66510E-04
FOR E=  0.0244  , SIGMA=  0.0367
 E=     0.25850
     5.27414     2.75687     0.02755     0.00090
FOR E=  0.0329  , SIGMA=  0.0367
FOR E=  0.0329  , SIGMA=  0.0367
FOR E=  0.0329  , SIGMA=  0.0367
 MONITOR M>5 TEST=  0.67268E-04
FOR E=  0.0329  , SIGMA=  0.0367
 E=     0.26700
     5.26077     2.74890     0.02971     0.00100
...
FOR E=  1.6989  , SIGMA=  0.1930
FOR E=  1.6989  , SIGMA=  0.1930
FOR E=  1.6989  , SIGMA=  0.1930
 MONITOR M>5 TEST=  0.67637E-04
FOR E=  1.6989  , SIGMA=  0.1930
 E=     1.93300
     4.23543     2.32171     0.72846     0.24001
FOR E=  1.7074  , SIGMA=  0.1934
FOR E=  1.7074  , SIGMA=  0.1934
FOR E=  1.7074  , SIGMA=  0.1934
 MONITOR M>5 TEST=  0.66948E-04
FOR E=  1.7074  , SIGMA=  0.1934
 E=     1.94150
     4.23232     2.32028     0.72958     0.24167


************************     muf7.out      ************************


  200   64   71
  0.000000E+00 -0.300000E+02  0.284929E-02 -0.296713E+02  0.569858E-02
 -0.293386E+02  0.854788E-02 -0.290057E+02  0.113972E-01 -0.286753E+02
  0.142465E-01 -0.283492E+02  0.170958E-01 -0.280287E+02  0.199450E-01
 -0.277145E+02  0.227943E-01 -0.274069E+02  0.256436E-01 -0.271060E+02
  0.284929E-01 -0.268117E+02  0.341915E-01 -0.262426E+02  0.398901E-01
...
  0.000000E+00  0.251364E+02  0.000000E+00  0.253188E+02  0.000000E+00
  0.255011E+02  0.000000E+00  0.256835E+02  0.000000E+00  0.258658E+02
  0.000000E+00  0.260482E+02  0.000000E+00  0.262306E+02  0.000000E+00
  0.264129E+02  0.000000E+00  0.265953E+02  0.000000E+00  0.267776E+02
  0.000000E+00  0.269600E+02  0.000000E+00  0.271423E+02  0.000000E+00
  200   58   61
  0.000000E+00 -0.800000E+01  0.442671E-02 -0.793240E+01  0.885341E-02
 -0.786364E+01  0.132801E-01 -0.779406E+01  0.177068E-01 -0.772393E+01
  0.221335E-01 -0.765352E+01  0.265602E-01 -0.758302E+01  0.309869E-01
 -0.751263E+01  0.354137E-01 -0.744252E+01  0.398404E-01 -0.737281E+01
  0.442671E-01 -0.730363E+01  0.531205E-01 -0.716723E+01  0.619739E-01
...
  0.000000E+00  0.209206E+02  0.000000E+00  0.210623E+02  0.000000E+00
  0.212040E+02  0.000000E+00  0.213456E+02  0.000000E+00  0.214873E+02
  0.000000E+00  0.216289E+02  0.000000E+00  0.217706E+02  0.000000E+00
  0.219122E+02  0.000000E+00  0.220539E+02  0.000000E+00  0.221955E+02
  0.000000E+00  0.223372E+02  0.000000E+00  0.224789E+02  0.000000E+00


************************     muf8.mat.out      ************************


 0.25000E+00 0.99258E+01 0.65767E+01 0.31214E+01 0.98751E-03
 0.25850E+00 0.99120E+01 0.65867E+01 0.31208E+01 0.11036E-02
 0.26700E+00 0.98984E+01 0.65964E+01 0.31202E+01 0.12287E-02
 0.27550E+00 0.98849E+01 0.66058E+01 0.31197E+01 0.13632E-02
 0.28400E+00 0.98716E+01 0.66149E+01 0.31192E+01 0.15073E-02
...
 0.19075E+01 0.85698E+01 0.63411E+01 0.33610E+01 0.39563E+00
 0.19160E+01 0.85659E+01 0.63382E+01 0.33614E+01 0.39901E+00
 0.19245E+01 0.85621E+01 0.63354E+01 0.33618E+01 0.40238E+00
 0.19330E+01 0.85583E+01 0.63325E+01 0.33622E+01 0.40574E+00
 0.19415E+01 0.85545E+01 0.63297E+01 0.33626E+01 0.40910E+00
 0.25000E+00 0.52878E+01 0.27651E+01 0.25476E-01 0.80549E-03
 0.25850E+00 0.52741E+01 0.27569E+01 0.27551E-01 0.89912E-03
 0.26700E+00 0.52608E+01 0.27489E+01 0.29714E-01 0.99984E-03
 0.27550E+00 0.52477E+01 0.27412E+01 0.31965E-01 0.11079E-02
 0.28400E+00 0.52350E+01 0.27336E+01 0.34306E-01 0.12236E-02
...
 0.19075E+01 0.42448E+01 0.23260E+01 0.72501E+00 0.23498E+00
 0.19160E+01 0.42417E+01 0.23246E+01 0.72617E+00 0.23666E+00
 0.19245E+01 0.42385E+01 0.23231E+01 0.72732E+00 0.23834E+00
 0.19330E+01 0.42354E+01 0.23217E+01 0.72846E+00 0.24001E+00
 0.19415E+01 0.42323E+01 0.23203E+01 0.72958E+00 0.24167E+00


************************     muf9.ps.out      ************************


 0.25000E+00 0.50049E+00 0.30227E+00-0.21242E-01 0.92647E-03
 0.25000E+00-0.60802E-01 0.44447E-01-0.27873E-02 0.48890E-03
 0.25850E+00 0.48657E+00 0.31247E+00-0.21877E-01 0.10418E-02
 0.25850E+00-0.59949E-01 0.43174E-01-0.26352E-02 0.52796E-03
 0.26700E+00 0.47284E+00 0.32236E+00-0.22476E-01 0.11664E-02
 0.26700E+00-0.59123E-01 0.41859E-01-0.24779E-02 0.56856E-03
 0.27550E+00 0.45929E+00 0.33193E+00-0.23037E-01 0.13005E-02
 0.27550E+00-0.58324E-01 0.40512E-01-0.23158E-02 0.61072E-03
 0.28400E+00 0.44593E+00 0.34118E+00-0.23559E-01 0.14446E-02
 0.28400E+00-0.57551E-01 0.39139E-01-0.21495E-02 0.65442E-03
...
 0.19075E+01-0.86384E+00 0.51477E-01 0.22485E+00 0.40321E+00
 0.19075E+01-0.86266E-01-0.65004E-01 0.82462E-02 0.76798E-01
 0.19160E+01-0.86766E+00 0.48585E-01 0.22519E+00 0.40668E+00
 0.19160E+01-0.86071E-01-0.64953E-01 0.78878E-02 0.76787E-01
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