[Pw_forum] Yb pseudo

[Sanjeev Gupta]

Dear Sir

I am trying to calculate Yb pseudo using ld1.x implemented in pwscf, where
my input file is:

 &input
        iswitch=3,

        rlderiv=2.1,
        eminld=-15.0,
        emaxld=20.0,
        deld=0.01d0,
        nld=3,

        rel=0,
        zed=70.0,
        config="[Xe] 4f14 6s2 5d-1"
        dft='PBE',
 /
 &inputp
   lloc=3,
   pseudotype=1,
   file_pseudopw='Yb.trial.UPF',
   zval=16.0,
 /
3
4F  4  3  14.0   0.00  2.4000  2.4000
5D  3  2  0.00  -0.10  2.4000  2.4000
6S  1  0  2.00   0.00  2.4000  2.4000


after this, I got output, which is:

     Program LD1 v.4.2.1        starts on 24May2011 at 17:37:27

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please acknowledge
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from ld1_setup : error #         3
     mismatch between lloc and l of the wavefunction chosen for local
potential
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
~


Please suggest, where I am wrong
Thanking You.

Best Regards
Sanjeev Gupta
Dept. of Physics,
Bhavnagar University
Bhavnagar-Gujarat


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