Dear Gavin, more one time, thanks a lot for the great help. Yes, I am using
rocks and I didn't knew about the kgen.py. I fix the problem in a soft way:
I change the line 494 in init_lapw to kgen_lapw, where kgen_lapw is a soft
link to kgen. It's works very well.
Best regards,
Nilton
2015-05-22
Regarding WARNING: R0=0.000100 for atom -1 Z= 83.00 too big. Use
0.5, if you want to remove this warning, create/load and save
case.struct with StructGen so that it generates R0=0.5000 for Atom 1
or you could edit case.struct in a text editor and change R0=0.0001
to R0=0.5000
Dear Gavin, first of all, thanks a lot for the help. I follow yours
suggestions and this is the config of Makefile for lapw1 (please, just look
at R_LIBS):
SHELL = /bin/sh
FC = ifort
MPF = mpif90
CC = cc
FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
Regarding the error:
atpar_tmp_.F:(.text+0x157e): undefined reference to `outwinb_'
It looks like you are missing the outwinb object file (outwinb.o) in the
link stage.
Check in the SRC_lapw1 directory. Do you have outwinb.f? After you
compile, does it create outwinb.o?
On 5/21/2015
Sorry, there is a mistake in my previous post. The -Wl,--end-group
should go after libmkl_core.a. The corrected settings are given below:
current:R_LIBS:$(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a
-Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_lp64.a
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