[Wien] some error occur during scf calculation

[Gavin Abo]

/home/shruti/wien2k/lapw0: Command not found. <= As your error message 
says, it cannot find the lapw0 file in your directory /home/shruti/wien2k.

Run siteconfig again and check if it compiled correctly.  It looks like 
the following on my system with WIEN2k 23.2, but it should look similar 
on your computer:

username at computername:~$ cd $WIENROOT
username at computername:~/WIEN2k$ ls -l lapw0
ls: cannot access 'lapw0': No such file or directory <= This means the 
lapw0 file does not exist yet.
username at computername:~/WIEN2k$ ./siteconfig
...
   Selection: R
...
      Selection: S
    Which program to recompile? lapw0
...
ifort -o ./lapw0 cputim.o modules.o libxc_mod.o W2kinit.o fft_modules.o 
reallocate.o acggac.o ainv.o ak13.o am05_xscss.o b88.o br89.o brj.o 
cap.o charge.o chfac.o chslv.o corgga.o corpbe_revtpss.o corpbe_tpss.o 
cub_xc_back.o corlsd.o dergl.o dfxhpbe.o dfxrevtpss.o dfxtpss.o dfundr.o 
dylm.o efg.o energy.o epot1.o eramps.o errclr.o errflg.o ev92.o ev92ex.o 
exch.o fxhpbe.o fx_revtpss.o fx_tpss.o gbass.o gbj.o gcor.o getff1.o 
getfft.o gpoint.o gpointL.o gpointm.o grans.o gtfnam.o hcthc.o hcthx.o 
hjs.o htbs.o id_func_get.o ifflim.o inputpars.o kcis.o lapw0.o latgen.o 
lb94.o libxc.o lyp.o mbeefx.o mgga_ms.o multfc.o multsu.o mvsx.o 
optb86b.o optb88.o outerr.o pbea.o pbec.o pbeint.o pbex.o poissn.o 
potfac.o pwxad4.o pwxad5.o readstruct.o rean_direct_fft.o rean0.o 
rean3.o rean4.o rge2.o rhopw.o rotate.o rotdef.o rpbe.o rscanc.o 
rscanx.o r2scanc.o r2scanx.o scanc.o scanx.o setff0.o setff1.o setfft.o 
setff2.o sortag.o sg4c.o sg4x.o sicpbe.o sicpbe_revtpss.o sicpbe_tm.o 
sicpbe_tpss.o sphbes.o spline.o srolyl.o stern.o sumfac.o suml.o 
SymmRot.o tmx.o vpw91.o vresp.o vs98.o vwn5.o vxclm2.o vxcpw2.o 
vx_screened.o wc05.o workf1.o W2kutils.o xcener.o xcpot.o xcpot1.o 
xcpot1Q.o xcpot3.o ykav.o ylm.o coulint.o c_alpha_m.o gaunt.o notri.o 
t3j0.o t3j.o ph.o finl_elect_str.o kahan_summ_gxyz.o stress_gga.o -O -FR 
-mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume 
buffered_io -I/opt/intel/oneapi/mkl/2022.1.0/include  -DFFTW3 
-I/home/username/fftw-3.3.10/include  -qopenmp 
-L/opt/intel/oneapi/mkl/2022.1.0/lib/ -lpthread -lm -ldl -liomp5 
-L/home/username/fftw-3.3.10/lib -lfftw3  -lmkl_intel_lp64 
-lmkl_intel_thread -lmkl_core
make[1]: Leaving directory '/home/username/WIEN2k/SRC_lapw0'
if [ -f /include/xc_funcs.h ]; then cp /include/xc_funcs.h .; fi
make: *** No rule to make target 'complex'.  Stop.
Copying programs
   SRC_lapw0/lapw0
   SRC_lapw0/lapw0_mpi

done.

Compile time errors (if any) were:
grep: No match. <= You should get this message or it should be blank if 
it compiled lapw0 without errors.  Else, you should get a error message 
here it if failed that you will have to resolve.
grep: No match.


Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.

      Press RETURN to continue
...
   Selection: Q
username at computername:~/WIEN2k$ ls -l lapw0
-rwxrwxr-x 1 username username 4457752 Jul 13 22:58 lapw0 <= If 
successful, you should know have a lapw0 file that was generated by 
siteconfig.

Kind Regards,

Gavin
WIEN2k user

On 7/13/2023 10:25 PM, Rao Shruti Arya wrote:
> Respected sir
> when i do scf calculation then following error comes out
> >   stop error
>
> grep: lapw1*.error: No such file or directory
> grep: lapw1*.error: No such file or directory
> grep: lapw2*.error: No such file or directory
> grep: lapw2*.error: No such file or directory
> grep: lapw2*.error: No such file or directory
> grep: lapw2*.error: No such file or directory
> grep: lapw2*.error: No such file or directory
> grep: lapw2*.error: No such file or directory
> grep: *scf1*: No such file or directory
> /home/shruti/wien2k/lapw0: Command not found.
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