[Wien] Bugs : related to nlvdw calculations

[Laurence Marks]

The third one is connected to prepare_xsw, and may have two sources:

a) The .machines file. In the parallel case, prepare_xsw reads the lapw1
lines and can have problems because it makes assumptions about the format.
You can use a format such as
1:node1:4

If you make it more than 4 you may have a problem, and 16 certainly fails.
I got it to work by trial and error.

b) Something else such as $WIENROOT not being exported to the python
command that is launched. (This is a guess.)

On Wed, Aug 23, 2017 at 11:30 AM, zanat <zanat.kamel at univ-guelma.dz> wrote:

> 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
>



-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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