[Pw_forum] Trouble in LD1.x

naivebamboo Huang naivebamboo at hotmail.com
Sat Dec 16 23:31:10 CET 2006


Dear PWscf users,
      I am trying to construct the pseudopotential for Bi. The following is 
my input:

&INPUT
                     iswitch = 3 ,
                        atom = 'Bi' ,
                      config = '[Xe] 4f14 5d10 6s2 6p3' ,
                         rel = 1 ,
                         lsd = 0 ,
                         dft = 'PBE' ,
                       title = 'Bi' ,
                      prefix = 'allelectron' ,
                        latt = 0 ,
                        isic = 0 ,
                         nld = 4 ,
                     rlderiv = 2.5 ,
                      eminld = -4.0 ,
                      emaxld = 4.0 ,
                        deld = 0.02 ,
/
&InputP
                  pseudotype = 2 ,
               file_pseudopw = '/home/huang/pwscf/work/Bi2Te3/Bi.pbe.UPF' ,
                        lloc = -1 ,
                       rcloc = 2.3 ,
                          tm = .true. ,
                        nlcc = .false. ,
                        lpaw = .false. ,
/
3
5D  3 2   10.000    0.000   2.10   2.40
6S  1 0    2.000    0.000   2.20   2.50
6P  2 1    3.000    0.000   2.30   2.50

&TEST
                       nconf = 1 ,
/
But there always appears an error:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from read_psconfig : error #         1
     reading nwfs
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

Could anyone help me? Is there any other problem in my input?

Thanks very much

Baoling Huang

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