You have to check for bc on the computer where the calculations run. If
this is a cluster, you may have bc on the frontend, but not on the
compute nodes.
The other error concerns the missing case.rsp
This file is generated during init_lapw (in the x lstart step). You seem
to run the calculations in another directory, not in the one where you
did the initialization.
You can fix this at any time by: x lstart
(it will just generate the missing file).
Am 06.03.2019 um 19:51 schrieb Wanderson Lobato Ferreira:
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 <mailto: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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