Dear Professor Laurence Marks, thank you for your support :) The "BC" program is already installed. I did as you suggested: ----------------------------------------------------- wanderson@carbonari:~/work1/case$ which bc /usr/bin/bc
wanderson@carbonari:~/work1/case$ echo $PATH /home/wanderson/WIEN2k_18.2:/home/wanderson/WIEN2k_18.2/SRC_structeditor/bin:/home/wanderson/WIEN2k_18.2/SRC_IRelast/script-elastic:/opt/intel//compilers_and_libraries_2019.1.144/linux/mpi/intel64/libfabric/bin:/opt/intel//compilers_and_libraries_2019.1.144/linux/mpi/intel64/bin:/opt/intel/compilers_and_libraries_2019.1.144/linux/bin/intel64:/opt/intel//compilers_and_libraries_2019.1.144/linux/mpi/intel64/libfabric/bin:/opt/intel//compilers_and_libraries_2019.1.144/linux/mpi/intel64/bin:/opt/intel/debugger_2019/gdb/intel64/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/usr/local/games:/snap/bin:.:/home/wanderson/WIEN2k_18.2:. ------------------------------------------------------ As I mentioned, I have been doing successful minimizations with other systems and not getting these errors. And I'll also consider redoing the calculations using the MSR1a. Em qua, 6 de mar de 2019 às 15:16, Wanderson Lobato Ferreira < wlferre...@usp.br> escreveu: > Dear users, I have performed successful minimizations, but I have faced > this problem with a specific system: > > ------------------------------------------------------------------------------------------------------- > *.... bla, bla, bla bla* > > LAPW2 - FERMI; weights written > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > SUMPARA END > CORE END > MIXER END > ec cc and fc_conv 1 1 1 > > > stop > *>> (mini) arrived at end -> exit* > *Fallback to compatibility mode with "old" save_lapw* > *broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, scf and struct > files saved under case_2* > *cp: cannot stat 'new_super.clmsum': No such file or directory* > *clmextrapol_lapw did not extrapolate new density because of missing > case.rsp* > LAPW0 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW2 - FERMI; weights written > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > SUMPARA END > CORE END > MIXER END > ec cc and fc_conv 1 1 0 > in cycle 2 ETEST: 0 CTEST: 0 > > *#bla, bla, bla bla...* > > in cycle 41 ETEST: .0000137100000000 CTEST: .0097762 > LAPW0 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW1 END > LAPW2 - FERMI; weights written > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > LAPW2 END > SUMPARA END > CORE END > MIXER END > ec cc and fc_conv 1 1 0 > *in cycle 42 ETEST: .0000174350000000 CTEST: .0057861* > * LAPW0 END* > *bc: Command not found.* > *(standard_in) 1: syntax error* > *(standard_in) 1: syntax error* > *(standard_in) 1: syntax error* > *set: Subscript out of range.* > *test: Subscript out of range.* > *>>> (min_lapw) status after run_lapw -fc 0.5 -p -I -i 100\: 1 -> exit* > > ----------------------------------------------------------------------------------------------- > Regards. >
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