[Pw_forum] ld1.x produce different test results between iswitch=2/3

WF kalamaillist at gmail.com
Tue Jul 29 19:52:30 CEST 2014


Dear everyone,
       I am trying to produce a norm-conserving pp of Cu with 3s and 3p
included. Regardless of the quality of the pp, I met some problems in the
consistency of tests.

The input file is
&input
  atom="Cu"
  dft="PBE"
  config="[Ar] 3d10 4s1 4p0"
  iswitch=3

  rlderiv=2.90
  eminld=-4.0
  emaxld=2.0
  deld=0.01
  nld=3
/
&inputp
  pseudotype=1
  rho0 = 0.001
  rcore = 2.00
  lloc = -1
  rcloc = 2.0
  file_pseudopw="Cu.pz-rrkj.UPF"
/
3
3S 1 0  2.00 0.00 0.9 0.9
3P 2 1  6.00 0.00 1.1 1.1
3D 3 2 10.00 0.00 1.3 1.3
&test
  configts(1)="3s2 3p6 3d10 4s1 4p0"
/

And the test passed as 
     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry) 
     1 0     3S   1( 2.00)       -8.43051       -8.43051        0.00000
     2 1     3P   1( 6.00)       -5.30241       -5.30241        0.00000
     3 2     3D   1(10.00)       -0.37027       -0.37027        0.00000
     2 0     4S   1( 1.00)       -0.33878       -0.33844       -0.00034
     3 1     4P   1( 0.00)       -0.05121       -0.05129        0.00008

However, if I write another input file to test with this pp:
&input
  atom = 'Cu'
  dft = 'PBE'
  config = '[Ar] 3d10  4s1  4p0'
  iswitch = 2

  rlderiv=2.90
  eminld=-4.0
  emaxld=2.0
  deld=0.01
  nld=3
/

&test
  file_pseudo = 'Cu.pz-rrkj.UPF'
  configts(1)="3s2 3p6 3d10 4s1 4p0"
  ecutmin = 50
  ecutmax = 300
  decut = 50
/

Then everything went wrong like
     n l     nl             e AE (Ry)        e PS (Ry)    De AE-PS (Ry)
     1 0     3S   1( 2.00)       -8.43051       -8.43051        0.00000
     2 1     3P   1( 6.00)       -5.30241       -6.23833        0.93592
     3 2     3D   1(10.00)       -0.37027       -0.20201       -0.16826
     2 0     4S   1( 1.00)       -0.33878       -0.36353        0.02475
     3 1     4P   1( 0.00)       -0.05121       -0.05121        0.00000

Also with errors and warnings like 
Warning: n=1, l=0 expected 0 nodes, found 1


I am not sure what I was doing wrong here. What's the difference between
tests in pp-generation and individual ones? And which one is correct?
Thanks for the help.

Best regards,
Feng

------------------------------------------------------------
College of Chemistry and Molecule Engineering,
Peking University,
Beijing,
China




More information about the users mailing list