[Pw_forum] Yb pseudo

[Gabriele Sclauzero]

The wavefunction used to build the local channel (in your case the 4f, because you set lloc=3), MUST be listed as the last one (i.e. after the 5D and &S in your input).
Please take some time to read the documentation in Doc/INPUT_LD1


HTH

GS

Il giorno 24/mag/2011, alle ore 14.10, Sanjeev Gupta ha scritto:

> 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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§ Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

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