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 > > ~ > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110524/420485a6/attachment.htm
