[Pw_forum] pseudopotential generation with atomic

Tue May 31 22:40:24 CEST 2005

Hello,
I have been trying to generate a pseudopotential for Cd using atomic
of Espreso 2.1.2. However I have error messages, and cannot obtain the
pseudopotential.

Input file

 &input
     title='Cd',
     zed=48.,
     rel=1,
     iswitch=3,
     dft='PBE',
     nld=1,
     rlderiv=2.5
     eminld=-1.0,
     emaxld=1.0,
     deld=0.05,
/
11
1S  1  0   2.0  1
2S  2  0   2.0  1
2P  2  1   6.0  1
3S  3  0   2.0  1
3P  3  1   6.0  1
3D  3  2  10.0  1
4S  4  0   2.0  1
4P  4  1   6.0  1
4D  4  2  10.0  1
5S  5  0   2.0  1
5P  5  1   0.0  1
 &test
    pseudotype=1,
    nconf=1,
/
3
4D  4  2   10.00  0.00  1.6  2.5
5S  5  0    2.00  0.00  2.4  2.5
5P  5  1    0.00  0.0  2.0  2.5
 &inputp
     lloc=1,
     file_pseudopw='Cd.TM',
     zval=12.0,
     tm=.true.
/
3
4D  4  2   10.00  0.0  1.6  2.5
5S  5  0    2.00  0.0  2.4  2.5
5P  5  1    0.00  0.0  2.4  2.5

Output:

     program ld1 starts. version 20-May-04
     today is 26May2005 at 19:17:29

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

     Cd
     scalar relativistic calculation

     atomic number is 48.00
     dft =PBE   lsd =0 sic =0 latt =0  beta=0.20 tr2=1.0E-14
     mesh =1239 r(mesh) =  99.86297 xmin = -7.00 dx = 0.01250

     n l     nl                  e(Ryd)         e(Ha)          e(eV)
     1 0     1S 1( 2.00)     -1949.6083      -974.8041    -26525.9804
     2 0     2S 1( 2.00)      -289.4415      -144.7208     -3938.0838
     2 1     2P 1( 6.00)      -259.7080      -129.8540     -3533.5349
     3 0     3S 1( 2.00)       -53.9458       -26.9729      -733.9754
     3 1     3P 1( 6.00)       -44.1926       -22.0963      -601.2753
     3 2     3D 1(10.00)       -28.9318       -14.4659      -393.6408
     4 0     4S 1( 2.00)        -7.7848        -3.8924      -105.9183
     4 1     4P 1( 6.00)        -4.9220        -2.4610       -66.9676
     4 2     4D 1(10.00)        -0.8624        -0.4312       -11.7330
     5 0     5S 1( 2.00)        -0.4159        -0.2080        -5.6593
     5 1     5P 1( 0.00)        -0.0870        -0.0435        -1.1835

     eps = 8.7E-15  iter = 32

     Etot =  -11189.313006 Ry,   -5594.656503 Ha, -152239.554894 eV

     Ekin =   11643.488224 Ry,    5821.744112 Ha,  158418.972081 eV
     Encl =  -27054.240915 Ry,  -13527.120457 Ha, -368094.591036 eV
     Eh   =    4530.042716 Ry,    2265.021358 Ha,   61634.855179 eV
     Exc  =    -308.603031 Ry,    -154.301515 Ha,   -4198.791118 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> =   0.0304  <r2> =    0.0012  r(max) =   0.0196
     s(1S/2S) = -0.012089
     s(1S/3S) = -0.005018
     s(1S/4S) = -0.002184
     s(1S/5S) = -0.000592
     s(2S/2S) =  1.000000  <r> =   0.1317  <r2> =    0.0204  r(max) =   0.1112
     s(2S/3S) = -0.003067
     s(2S/4S) = -0.001287
     s(2S/5S) = -0.000347
     s(2P/2P) =  1.000000  <r> =   0.1149  <r2> =    0.0161  r(max) =   0.0888
     s(2P/3P) = -0.002505
     s(2P/4P) = -0.000969
     s(2P/5P) = -0.000165
     s(3S/3S) =  1.000000  <r> =   0.3583  <r2> =    0.1468  r(max) =   0.3259
     s(3S/4S) = -0.000854
     s(3S/5S) = -0.000226
     s(3P/3P) =  1.000000  <r> =   0.3571  <r2> =    0.1480  r(max) =   0.3178
     s(3P/4P) = -0.000709
     s(3P/5P) = -0.000118
     s(3D/3D) =  1.000000  <r> =   0.3347  <r2> =    0.1333  r(max) =   0.2668
     s(3D/4D) = -0.000427
     s(4S/4S) =  1.000000  <r> =   0.8791  <r2> =    0.8757  r(max) =   0.7916
     s(4S/5S) = -0.000136
     s(4P/4P) =  1.000000  <r> =   0.9602  <r2> =    1.0567  r(max) =   0.8427
     s(4P/5P) = -0.000070
     s(4D/4D) =  1.000000  <r> =   1.2895  <r2> =    2.0329  r(max) =   0.9790
     s(5S/5S) =  1.000000  <r> =   2.8995  <r2> =    9.7602  r(max) =   2.3486
     s(5P/5P) =  1.000000  <r> =   4.5626  <r2> =   25.1924  r(max) =   3.3328

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

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

      Generating local potential, lloc=    1

      Wfc   4D  rcut= 1.600  Using Troullier-Martins method
      This function has    0 nodes for 0 < r <    1.614
      Wfc-us  4D rcutus= 2.500  Estimated cut-off energy=    19.82 Ry

      Wfc   5S  rcut= 2.400  Using Troullier-Martins method
      This function has    0 nodes for 0 < r <    2.408
      Wfc-us  5S rcutus= 2.500  Estimated cut-off energy=     7.42 Ry
 Try bisec  4.261671198721149E-004  4.261671198721149E-004
 solution not found in ascheqps
 Try bisec -0.937906518005850      -1.754805746840686E-004

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from ascheqps : error #         1
     too many try
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...

Thanks

Best regards
Eduardo