Program LD1       v.4.0    starts ...
     Today is  7May2008 at 10:51:24 

     Parallel version (MPI)

     Number of processors in use:       1
     --------------------------- All-electron run ----------------------------

     As                                                                         
     dirac relativistic calculation

     atomic number is 33.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1209 r(mesh) =  99.83237 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l j   nl                  e(Ry)          e(Ha)          e(eV)
     Spin orbit split results
     1 0 0.5 1S 1( 2.00)      -859.5633      -429.7817    -11694.9540
     2 0 0.5 2S 1( 2.00)      -109.0406       -54.5203     -1483.5730
     2 1 0.5 2P 1( 2.00)       -97.5216       -48.7608     -1326.8483
     2 1 1.5 2P 1( 4.00)       -94.8397       -47.4199     -1290.3604
     3 0 0.5 3S 1( 2.00)       -13.9130        -6.9565      -189.2956
     3 1 0.5 3P 1( 2.00)       -10.0424        -5.0212      -136.6333
     3 1 1.5 3P 1( 4.00)        -9.6722        -4.8361      -131.5975
     3 2 1.5 3D 1( 4.00)        -3.0270        -1.5135       -41.1845
     3 2 2.5 3D 1( 6.00)        -2.9733        -1.4867       -40.4542
     4 0 0.5 4S 1( 2.00)        -1.0743        -0.5372       -14.6172
     4 1 0.5 4P 1( 2.00)        -0.4025        -0.2012        -5.4758
     4 1 1.5 4P 1( 1.00)        -0.3818        -0.1909        -5.1952
     Averaged results
     1 0     1S 1( 2.00)      -859.5633      -429.7817    -11694.9540
     2 0     2S 1( 2.00)      -109.0406       -54.5203     -1483.5730
     2 1     2P 1( 6.00)       -95.7337       -47.8668     -1302.5230
     3 0     3S 1( 2.00)       -13.9130        -6.9565      -189.2956
     3 1     3P 1( 6.00)        -9.7956        -4.8978      -133.2761
     3 2     3D 1(10.00)        -2.9948        -1.4974       -40.7463
     4 0     4S 1( 2.00)        -1.0743        -0.5372       -14.6172
     4 1     4P 1( 3.00)        -0.3887        -0.1944        -5.2887

     eps = 8.3E-15  iter = 27
 
     Etot =   -4515.764861 Ry,   -2257.882431 Ha,  -61440.105535 eV

     Ekin =    4616.009982 Ry,    2308.004991 Ha,   62804.009767 eV
     Encl =  -10907.202938 Ry,   -5453.601469 Ha, -148400.042992 eV
     Eh   =    1936.610868 Ry,     968.305434 Ha,   26348.930855 eV
     Exc  =    -161.182774 Ry,     -80.591387 Ha,   -2193.003165 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000  <r> =   0.0456  <r2> =    0.0028  r(max) =   0.0299
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(1S/4S) =  0.000000
     s(2S/2S) =  1.000000  <r> =   0.2028  <r2> =    0.0486  r(max) =   0.1701
     s(2S/3S) =  0.000000
     s(2S/4S) =  0.000000
     s(2P/2P) =  1.000000  <r> =   0.1748  <r2> =    0.0375  r(max) =   0.1341
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(2P/2P) =  1.000000  <r> =   0.1785  <r2> =    0.0390  r(max) =   0.1375
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(3S/3S) =  1.000000  <r> =   0.5994  <r2> =    0.4144  r(max) =   0.5239
     s(3S/4S) =  0.000000
     s(3P/3P) =  1.000000  <r> =   0.6107  <r2> =    0.4389  r(max) =   0.5174
     s(3P/4P) =  0.000000
     s(3P/3P) =  1.000000  <r> =   0.6215  <r2> =    0.4544  r(max) =   0.5239
     s(3P/4P) =  0.000000
     s(3D/3D) =  1.000000  <r> =   0.6762  <r2> =    0.5790  r(max) =   0.4740
     s(3D/3D) =  1.000000  <r> =   0.6810  <r2> =    0.5874  r(max) =   0.4740
     s(4S/4S) =  1.000000  <r> =   1.9337  <r2> =    4.3166  r(max) =   1.6136
     s(4P/4P) =  1.000000  <r> =   2.5144  <r2> =    7.5148  r(max) =   1.9464
     s(4P/4P) =  1.000000  <r> =   2.5700  <r2> =    7.8542  r(max) =   1.9957

     ------------------------ End of All-electron run ------------------------


     --------------------- Generating NC pseudopotential ---------------------


      Generating local pot.: lloc=2, j= 1.50, matching radius rcloc =   2.3000

      Generating local pot.: lloc=2, j= 2.50, matching radius rcloc =   2.3000


      Wfc   4S  rcut= 2.178  Estimated cut-off energy=       26.95 Ry
      This function has    0 nodes for 0 < r <    2.178


      Wfc   4P  rcut= 2.178  Estimated cut-off energy=       36.87 Ry
      This function has    0 nodes for 0 < r <    2.178


      Wfc   4P  rcut= 2.178  Estimated cut-off energy=       36.82 Ry
      This function has    0 nodes for 0 < r <    2.178

      The bmat matrix
     0.18761     0.00000     0.00000
     0.00000     0.00199     0.00000
     0.00000     0.00000     0.00858

     ------------------- End of pseudopotential generation -------------------

     --------------------------- All-electron run ----------------------------

     As                                                                         
     dirac relativistic calculation

     atomic number is 33.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1209 r(mesh) =  99.83237 xmin = -7.00 dx = 0.01250
     1 Ry =  13.60569193 eV, c = 137.03599966

     n l j   nl                  e(Ry)          e(Ha)          e(eV)
     Spin orbit split results
     1 0 0.5 1S 1( 2.00)      -859.5633      -429.7817    -11694.9540
     2 0 0.5 2S 1( 2.00)      -109.0406       -54.5203     -1483.5730
     2 1 0.5 2P 1( 2.00)       -97.5216       -48.7608     -1326.8483
     2 1 1.5 2P 1( 4.00)       -94.8397       -47.4199     -1290.3604
     3 0 0.5 3S 1( 2.00)       -13.9130        -6.9565      -189.2956
     3 1 0.5 3P 1( 2.00)       -10.0424        -5.0212      -136.6333
     3 1 1.5 3P 1( 4.00)        -9.6722        -4.8361      -131.5975
     3 2 1.5 3D 1( 4.00)        -3.0270        -1.5135       -41.1845
     3 2 2.5 3D 1( 6.00)        -2.9733        -1.4867       -40.4542
     4 0 0.5 4S 1( 2.00)        -1.0743        -0.5372       -14.6172
     4 1 0.5 4P 1( 2.00)        -0.4025        -0.2012        -5.4758
     4 1 1.5 4P 1( 1.00)        -0.3818        -0.1909        -5.1952
     Averaged results
     1 0     1S 1( 2.00)      -859.5633      -429.7817    -11694.9540
     2 0     2S 1( 2.00)      -109.0406       -54.5203     -1483.5730
     2 1     2P 1( 6.00)       -95.7337       -47.8668     -1302.5230
     3 0     3S 1( 2.00)       -13.9130        -6.9565      -189.2956
     3 1     3P 1( 6.00)        -9.7956        -4.8978      -133.2761
     3 2     3D 1(10.00)        -2.9948        -1.4974       -40.7463
     4 0     4S 1( 2.00)        -1.0743        -0.5372       -14.6172
     4 1     4P 1( 3.00)        -0.3887        -0.1944        -5.2887

     eps = 8.3E-15  iter = 27
 
     Etot =   -4515.764861 Ry,   -2257.882431 Ha,  -61440.105535 eV

     Ekin =    4616.009982 Ry,    2308.004991 Ha,   62804.009767 eV
     Encl =  -10907.202938 Ry,   -5453.601469 Ha, -148400.042992 eV
     Eh   =    1936.610868 Ry,     968.305434 Ha,   26348.930855 eV
     Exc  =    -161.182774 Ry,     -80.591387 Ha,   -2193.003165 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000  <r> =   0.0456  <r2> =    0.0028  r(max) =   0.0299
     s(1S/2S) =  0.000000
     s(1S/3S) =  0.000000
     s(1S/4S) =  0.000000
     s(2S/2S) =  1.000000  <r> =   0.2028  <r2> =    0.0486  r(max) =   0.1701
     s(2S/3S) =  0.000000
     s(2S/4S) =  0.000000
     s(2P/2P) =  1.000000  <r> =   0.1748  <r2> =    0.0375  r(max) =   0.1341
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(2P/2P) =  1.000000  <r> =   0.1785  <r2> =    0.0390  r(max) =   0.1375
     s(2P/3P) =  0.000000
     s(2P/4P) =  0.000000
     s(3S/3S) =  1.000000  <r> =   0.5994  <r2> =    0.4144  r(max) =   0.5239
     s(3S/4S) =  0.000000
     s(3P/3P) =  1.000000  <r> =   0.6107  <r2> =    0.4389  r(max) =   0.5174
     s(3P/4P) =  0.000000
     s(3P/3P) =  1.000000  <r> =   0.6215  <r2> =    0.4544  r(max) =   0.5239
     s(3P/4P) =  0.000000
     s(3D/3D) =  1.000000  <r> =   0.6762  <r2> =    0.5790  r(max) =   0.4740
     s(3D/3D) =  1.000000  <r> =   0.6810  <r2> =    0.5874  r(max) =   0.4740
     s(4S/4S) =  1.000000  <r> =   1.9337  <r2> =    4.3166  r(max) =   1.6136
     s(4P/4P) =  1.000000  <r> =   2.5144  <r2> =    7.5148  r(max) =   1.9464
     s(4P/4P) =  1.000000  <r> =   2.5700  <r2> =    7.8542  r(max) =   1.9957

     ------------------------ End of All-electron run ------------------------

     Computing logarithmic derivative in   2.51497
     Computing logarithmic derivative in   2.51497
     Computing the partial wave expansion 
       no projector for channel:   2
       no projector for channel:   2

     ---------------------- Testing the pseudopotential ----------------------

     As                                                                         
     dirac relativistic calculation

     atomic number is 33.00   valence charge is  5.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1209 r(mesh) =  99.83237 xmin = -7.00 dx = 0.01250

     n l  j  nl             e AE (Ry)       e PS (Ry)    De AE-PS (Ry) 
     1 0 0.5 4S   1( 2.00)       -1.07435       -1.07435        0.00000
     2 1 0.5 4P   1( 2.00)       -0.40246       -0.40246        0.00000
     2 1 1.5 4P   1( 1.00)       -0.38184       -0.38184        0.00000

     eps = 3.1E-17  iter =  9
 
     Etot =   -4515.764861 Ry,   -2257.882431 Ha,  -61440.105535 eV
     Etotps =   -12.386656 Ry,      -6.193328 Ha,    -168.529029 eV

     Ekin =       4.239913 Ry,       2.119957 Ha,      57.686952 eV
     Encl =     -24.129674 Ry,     -12.064837 Ha,    -328.300911 eV
     Ehrt =       9.896312 Ry,       4.948156 Ha,     134.646168 eV
     Ecxc =      -2.781019 Ry,      -1.390509 Ha,     -37.837681 eV
     Epseu=       0.387811 Ry,       0.193906 Ha,       5.276443 eV

     ---------------------- End of pseudopotential test ----------------------