[Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs executable.

[Peter Blaha]

You don't need libxc for running regular wien2k calculations. It is used 
only when you think you need a particular xc-functional, which is not 
directly supported by native wien2k.

edit the Makefile in SRC_lapw0 manually and set
LIBXCROOT =
empty.

On 10/23/18 8:25 AM, tran at theochem.tuwien.ac.at wrote:
> Your compilation options
> make ./lapw0 FORT=gfortran FFLAGS=' -ffree-form -O2 
> -ffree-line-length-none -DLIBXC -I/usr/include '
> indicate that libxc should be installed in /usr/
> Is it really the case? If not, you have to indicate in Makefile
> the path (variable LIBXCROOT) where libxc is located.
> 
> FT
> 
> On Tuesday 2018-10-23 06:57, Ashwani Kumar wrote:
> 
>> Date: Tue, 23 Oct 2018 06:57:45
>> From: Ashwani Kumar <ashwani.ism at gmail.com>
>> Reply-To: A Mailing list for WIEN2k users 
>> <wien at zeus.theochem.tuwien.ac.at>
>> To: wien at zeus.theochem.tuwien.ac.at
>> Subject: [Wien] Fwd: Help Request for making WIEN2K (ver18.2) programs
>>    executable.
>>
>> Mr. Pavel, i have just noted down your point (and will imply once i 
>> start using WIEN2K and gets more comfortable with the code). SPEED 
>> MATTERS A LOT.
>> Thanks Mr. Gavin. Earlier issue solved.  Now lapw0 and lapw2 not 
>> executable which i doubt is due to LIBXC (or may not). Your previous 
>> reply indicated not to use LIBXC. I re-installed everything
>> fresh but LIBXC setting remains there. please find the compile errors:
>> Compiling All Program: ******************************************
>>
>> Compile time errors (if any) were:
>>
>> SRC_lapw0/compile.msg:Fatal Error: Can't open module file 
>> ‘xc_f03_lib_m.mod’ for reading at (1): No such file or directory
>>
>> SRC_lapw0/compile.msg:make[1]: *** [Makefile:170: inputpars.o] Error 1
>>
>> SRC_lapw0/compile.msg:make: *** [Makefile:119: seq] Error 2
>>
>>
>> Check file compile.msg in the corresponding SRC_* directory for the
>>
>> compilation log and more info on any compilation problem.
>>
>> ********************************************************************************************************** 
>>
>>
>> Compiling lapw0 alone : 
>> ****************************************************************************** 
>>
>>
>> RC_lapw0 ...
>>
>> if [ -f .parallel ]; then \
>>
>> rm -f .parallel modules.o W2kinit.o fft_modules.o reallocate.o 
>> energy.o getff1.o getfft.o gtfnam.o lapw0.o outerr.o rean0.o rean3.o 
>> rean4.o setff1.o setff2.o setfft.o xcpot1.o xcpot3.o eramps.o
>> *.mod; \
>>
>> fi
>>
>> touch .sequential
>>
>> make ./lapw0 FORT=gfortran FFLAGS=' -ffree-form -O2 
>> -ffree-line-length-none -DLIBXC -I/usr/include '
>>
>> make[1]: Entering directory '/home/hardy/WIEN2K/SRC_lapw0'
>>
>> make[1]: Circular pwxad4.o <- pwxad4.o dependency dropped.
>>
>> gfortran -ffree-form -O2 -ffree-line-length-none -DLIBXC 
>> -I/usr/include -c inputpars.F
>>
>> inputpars.F:6:10:
>>
>> use xc_f03_lib_m
>>
>> 1
>>
>> Fatal Error: Can't open module file ‘xc_f03_lib_m.mod’ for reading at 
>> (1): No such file or directory
>>
>> compilation terminated.
>>
>> make[1]: *** [Makefile:170: inputpars.o] Error 1
>>
>> make[1]: Leaving directory '/home/hardy/WIEN2K/SRC_lapw0'
>>
>> make: *** [Makefile:119: seq] Error 2
>>
>> make: *** No rule to make target 'complex'. Stop.
>>
>> Copying programs
>>
>> WARNING: no executable found in SRC_lapw0. Check compile.msg in this 
>> directory
>>
>> done.
>>
>> Compile time errors (if any) were:
>>
>> SRC_lapw0/compile.msg:Fatal Error: Can't open module file 
>> ‘xc_f03_lib_m.mod’ for reading at (1): No such file or directory
>>
>> SRC_lapw0/compile.msg:make[1]: *** [Makefile:170: inputpars.o] Error 1
>>
>> SRC_lapw0/compile.msg:make: *** [Makefile:119: seq] Error 2
>>
>> ************************************************************************************************************** 
>>
>>
>> init_lapw is executing succesfully while run_lapw shows error 
>> ***************
>>
>> /home/hardy/WIEN2K/lapw0: Command not found.
>> grep: lapw2*.error: No such file or directory
>>
>>>    stop error
>>
>> ************************************************************************************************ 
>>
>>
>> thanking you,
>>
>> A. Kumar
>>
>>
>>
>>
>>
> 
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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