Dear all, Recently, I found this bugs related to inclusion of the nlvdw corrention to the calculation of band structure of some material in WIEN2k 17.1 running at Linux system (intel Xeon Processor) with intel compilers. In the following I report the bugs with their errors and my proposed fixed bugs, if found. ------------------------------ ------------------------------ ------------------------- 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 : lmtmp =0 and recompile a selected package : nlvdw ------------------------------ ------------------------------ ----------------------------- 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 .......... E-Bottom ........... to Fix : just add to SRC_lapw0/xc_funcs.h this line : #define XC_GGA_X_B86_R 41 ------------------------------ ------------------------------ ------------------------------ - 3- The parallel run with nlvdw correction doesn't work for me with the errors : lapw5 : command not found any suggestions. Thanks in advance
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