1- the initialisation of lmtmp integer array in SRC_nlvdw/calc_vvdw.F
the error : Insufficient virtual memory
to Fix : After the line 41 in SRC_nlvdw/calc_vvdw.F add :
and recompile a selected package : nlvdw
Thanks for the bug fix.
2- missing of XC_GGA_X_B86_R xc functional in SRC_lapw0/xc_funcs.h ( for
example : if we use rev-vdW-DF2 correction ) :
the errors :
stop in lapw1 with : SELECT - error
no energy limits found for atom ..........
to Fix : just add to SRC_lapw0/xc_funcs.h this line :
#define XC_GGA_X_B86_R 41
This is due to an error (we were not aware of it) in the Makefile of
SRC_lapw0 for WIEN2k_16 and WIEN2k_17: LIBXCDIR has to be replaced by
LIBXCROOT such that the file xc_funcs.h of the version of libxc that
you use (it's probably 3.0.0) is copied in SRC_lapw0 when lapw0 is
compiled. The file xc_funcs.h that is provided by WIEN2k_16/17
is, for some strange reason, the old one from libxc version 2.1.2.
Thus, modify Makefile and recompile lapw0.
3- The parallel run with nlvdw correction doesn't work for me
with the errors:
lapw5 : command not found
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