On Monday, October 17, 2016 5:34:26 AM CEST Christoph Wolf(신소재공학과) wrote: > section in the PP files leading to projwfc.x echoing “Cannot project on zero > atomic wavefunctions!” (self-explanatory). Projected wavefunctions give, > however, nice plots for the VBM and CBM in terms of the involved orbitals. > I wonder if it is possible (and if someone has experience with..) > re-building the PP including this section. The program for building the PP > is available from http://www.mat-simresearch.com/oncvpsp-3.2.3.tar.gz but I > am not sure what to look for in the manual. An annotated example is > delivered with the program (and attached); maybe someone can give it a > quick look?
Hello, I have downloaded the last version of the code, compield it (changind gfortran to ifort and LIBS to -mkl in make.inc) and run the example 14_Si_UPF.dat and it does indeed produce a nice UPF file with the pseudo wavefunctions included. To regenerate a given UPF file from the ONBCV library, just open it with a text editor and grab the input for oncvpsp.x at the beginning, betweem <PP_INPUTFILE> and </PP_INPUTFILE> Save it to a file (let's say El.in) and run oncvpsp.x as oncvpsp.x < El.in > El.UPF Than you may optionally open El.UPF with a text editor and clean up all the stuff that comes before <UPF version="2.0.1"> I have done a couple of test, and in all cases the wavefunctions were included HTH -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
