[Pw_forum] to Paolo Giannozzi

Shaorui Sun sunsr at ihep.ac.cn
Thu May 5 16:16:53 CEST 2005


Dear Paolo Giannozzi:
     I have change the value of "zval" from 2 to 12,but the output information is still seems like that of last time which is shown as follows:
***************************************************
     program ld1 starts. version 20-May-04
     today is  5May2005 at 11:59:37 

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

     Zn                                                                         
     scalar relativistic calculation

     atomic number is 30.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1201 r(mesh) =  99.36527 xmin = -7.00 dx = 0.01250

     n l     nl                  e(Ryd)         e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -698.7683      -349.3841     -9507.3013
     2 0     2S 1( 2.00)       -84.9778       -42.4889     -1156.1912
     2 1     2P 1( 6.00)       -73.7532       -36.8766     -1003.4715
     3 0     3S 1( 2.00)        -9.4537        -4.7269      -128.6258
     3 1     3P 1( 6.00)        -6.1196        -3.0598       -83.2614
     3 2     3D 1(10.00)        -0.7660        -0.3830       -10.4221
     4 0     4S 1( 2.00)        -0.4576        -0.2288        -6.2257
     4 1     4P 1( 0.00)        -0.0907        -0.0454        -1.2341

     eps = 5.3E-15  iter = 17
 
     Etot =   -3586.632153 Ry,   -1793.316077 Ha,  -48798.999750 eV

     Ekin =    3642.289263 Ry,    1821.144631 Ha,   49556.259254 eV
     Encl =   -8648.418320 Ry,   -4324.209160 Ha, -117668.649973 eV
     Eh   =    1557.020742 Ry,     778.510371 Ha,   21184.512815 eV
     Exc  =    -137.523839 Ry,     -68.761919 Ha,   -1871.121846 eV
     Evxt =       0.000000 Ry,       0.000000 Ha,       0.000000 eV
     Epseu=       0.000000 Ry,       0.000000 Ha,       0.000000 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000  <r> =   0.0504  <r2> =    0.0034  r(max) =   0.0329
     s(1S/2S) = -0.004323
     s(1S/3S) = -0.001612
     s(1S/4S) = -0.000384
     s(2S/2S) =  1.000000  <r> =   0.2266  <r2> =    0.0606  r(max) =   0.1894
     s(2S/3S) = -0.000937
     s(2S/4S) = -0.000219
     s(2P/2P) =  1.000000  <r> =   0.1985  <r2> =    0.0483  r(max) =   0.1513
     s(2P/3P) = -0.000748
     s(2P/4P) = -0.000107
     s(3S/3S) =  1.000000  <r> =   0.6823  <r2> =    0.5385  r(max) =   0.5908
     s(3S/4S) = -0.000128
     s(3P/3P) =  1.000000  <r> =   0.7141  <r2> =    0.6034  r(max) =   0.5908
     s(3P/4P) = -0.000066
     s(3D/3D) =  1.000000  <r> =   0.9120  <r2> =    1.1335  r(max) =   0.5620
     s(4S/4S) =  1.000000  <r> =   2.6302  <r2> =    8.1216  r(max) =   2.0882
     s(4P/4P) =  1.000000  <r> =   4.1466  <r2> =   21.1002  r(max) =   3.0383

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


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


      Generating local potential, lloc=    2


      Wfc   4S  rcut= 2.300  Using Troullier-Martins method 
      This function has    0 nodes for 0 < r <    2.279


      Wfc   4P  rcut= 2.300  Using Troullier-Martins method 
      This function has    0 nodes for 0 < r <    2.279
 solution not found in ascheqps

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

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

     Zn                                                                         
     scalar relativistic calculation

     atomic number is 30.00
     dft =LDA   lsd =0 sic =0 latt =0  beta=0.50 tr2=1.0E-14
     mesh =1201 r(mesh) =  99.36527 xmin = -7.00 dx = 0.01250

     n l     nl                  e(Ryd)         e(Ha)          e(eV)
     1 0     1S 1( 2.00)      -698.7683      -349.3841     -9507.3013
     2 0     2S 1( 2.00)       -84.9778       -42.4889     -1156.1912
     2 1     2P 1( 6.00)       -73.7532       -36.8766     -1003.4715
     3 0     3S 1( 2.00)        -9.4537        -4.7269      -128.6258
     3 1     3P 1( 6.00)        -6.1196        -3.0598       -83.2614
     3 2     3D 1(10.00)        -0.7660        -0.3830       -10.4221
     4 0     4S 1( 2.00)        -0.4576        -0.2288        -6.2257
     4 1     4P 1( 0.00)        -0.0907        -0.0454        -1.2341

     eps = 5.3E-15  iter = 17
 
     Etot =   -3586.632153 Ry,   -1793.316077 Ha,  -48798.999750 eV

     Ekin =    3642.289263 Ry,    1821.144631 Ha,   49556.259254 eV
     Encl =   -8648.418320 Ry,   -4324.209160 Ha, -117668.649973 eV
     Eh   =    1557.020742 Ry,     778.510371 Ha,   21184.512815 eV
     Exc  =    -137.523839 Ry,     -68.761919 Ha,   -1871.121846 eV
     Evxt =       0.000000 Ry,       0.000000 Ha,       0.000000 eV
     Epseu=       0.000000 Ry,       0.000000 Ha,       0.000000 eV


     normalization and overlap integrals

     s(1S/1S) =  1.000000  <r> =   0.0504  <r2> =    0.0034  r(max) =   0.0329
     s(1S/2S) = -0.004323
     s(1S/3S) = -0.001612
     s(1S/4S) = -0.000384
     s(2S/2S) =  1.000000  <r> =   0.2266  <r2> =    0.0606  r(max) =   0.1894
     s(2S/3S) = -0.000937
     s(2S/4S) = -0.000219
     s(2P/2P) =  1.000000  <r> =   0.1985  <r2> =    0.0483  r(max) =   0.1513
     s(2P/3P) = -0.000748
     s(2P/4P) = -0.000107
     s(3S/3S) =  1.000000  <r> =   0.6823  <r2> =    0.5385  r(max) =   0.5908
     s(3S/4S) = -0.000128
     s(3P/3P) =  1.000000  <r> =   0.7141  <r2> =    0.6034  r(max) =   0.5908
     s(3P/4P) = -0.000066
     s(3D/3D) =  1.000000  <r> =   0.9120  <r2> =    1.1335  r(max) =   0.5620
     s(4S/4S) =  1.000000  <r> =   2.6302  <r2> =    8.1216  r(max) =   2.0882
     s(4P/4P) =  1.000000  <r> =   4.1466  <r2> =   21.1002  r(max) =   3.0383

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


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

 Try bisec  -11.7598161188989       -11.7598161188989     
 Try bisec  -11.7598171188989       -11.7598171188989     
 Try bisec  -11.7598181188989       -11.7598181188989     
 Try bisec  -11.7598191188989       -11.7598191188989     
 Try bisec  -11.7598201188989       -11.7598201188989     
 Try bisec  -11.7598211188989       -11.7598211188989     
 Try bisec  -11.7598221188989       -11.7598221188989     
 Try bisec  -11.7598231188989       -11.7598231188989     
 Try bisec  -11.7598241188989       -11.7598241188989     
 Try bisec  -11.7598251188989       -11.7598251188989     
 Try bisec  -11.7598261188989       -11.7598261188989     
 Try bisec  -11.7598271188989       -11.7598271188989     
 Try bisec  -11.7598281188989       -11.7598281188989     
 Try bisec  -11.7598291188989       -11.7598291188989     
 Try bisec  -11.7598301188989       -11.7598301188989     
**********************************************************************
In fact,the ld1 program can not stop with the " Try bisec" one by one.
Would you like give me more direction?
thank you in advance!



Best Regards!
                        S. R. Sun
---------------------------------------------
Beijing Synchrotron Radiation Facility
Institute of High Energy Physics
Chinese Academy of Sciences
P. O. Box 918, 100049 Beijing
P. R. China
Tel: 0086+10 88236710
email:sunsr at ihep.ac.cn




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