Re: [SIESTA-L] the problem in compiling rho2xsf.f

[jw wei]

Dear Andrei Postnikov:
 I am sorry about mistaking the means of the error notes. I  extract the
tar.gz into a new clean directory and "make" again, it works.  You have
given out the correct anwsers, but I had not get it.  I greatly  apprecite
your indefatigable reply.


Best regards

  Jianwei Wei

[SIESTA-L] LDA+U

[Walter Orellana]

Dear All

According to the article Phys. Rev. B 70, 235209 (2004),
LDA+U scheme would be available in the siesta code.
However, I did not find it in the current distribution
(siesta-2.0.2). 
Does anybody know if LDA+U is already implemente? 

Thanks in advance. 
 
Walter 

Re: [SIESTA-L] the problem in compiling rho2xsf.f

[apostnik]

Dear Jianwei Wei,
the problem is that you mix up different versions of Sies2xsf
in the same directory, notably
subroutine test_ani
appears in the file test_md.f of the old version
and test_ani.f of the new version.
I don't know which other problems might follow.
Try to compile the new version in a clean directory.

Best regards

Andrei Postnikov

>> Dear Andrei Postnikov:
>
>  Thank you very much for your kindly reply. certainly, want compile the
> rho2xsf as a standalone code for converting SIESTA results (structure,
> charge densities, molecular dynamics, phonons, Fermi surfaces) for
> vizualization with XCrySDen .
>  I have updated the Sies2xsf from the address and copy them to
> /Util/Contrib/APostnikov. whem I  compile it using "make" , the system
> notes:
> ifort -mp1 -O3 -pc80 -prec_div -w  -c -o opnout.o opnout.f
> ifort -mp1 -O3 -pc80 -prec_div -w -o eig2bxsf eig2bxsf.o inver3.o opnout.o
> ifort -mp1 -O3 -pc80 -prec_div -w -o xv2xsf xv2xsf.o  opnout.o
> ifort -mp1 -O3 -pc80 -prec_div -w  -c -o test_ani.o test_ani.f
> ifort -mp1 -O3 -pc80 -prec_div -w -o md2axsf md2axsf.o makebox.o
> fillbox.o
> inver3.o  hit.o opnout.o  test_ani.o test_md.o wraxsf1.o wraxsf2.o
> test_md.o: In function `test_ani':
> /home/redsky/tools/siesta-2.0.2/Util/Contrib/APostnikov/test_md.f:88:
> multiple definition of `test_ani_'
> test_ani.o:test_ani.f:(.text+0x0): first defined here
>  it is obbiously  that the codes have not been compiled, but i have no
> idea about  what to do. So that I try the "ifort -o rho2xsf rho2xsf.f"
> agin
> , the similar error come:
>fortcom: Warning: rho2xsf.f, line 75: The STATUS= specifier has the
> value
> SCRATCH, the FILE= specifier will be ignored in the OPEN statement.
> ['tmpfil']
>   open (is1, file='tmpfil',form='formatted',status='scratch')
> --^
> rho2xsf.f(191): (col. 15) remark: LOOP WAS VECTORIZED.
> /tmp/ifort2VxzeF.o: In function `MAIN__':
> rho2xsf.f:(.text+0x680): undefined reference to `test_xv_'
> rho2xsf.f:(.text+0xa80): undefined reference to `read_xv_'
> rho2xsf.f:(.text+0xa95): undefined reference to `inver3_'
> rho2xsf.f:(.text+0xacb): undefined reference to `makebox_'
> rho2xsf.f:(.text+0xadc): undefined reference to `inver3_'
> rho2xsf.f:(.text+0xb7e): undefined reference to `fillbox_'
> rho2xsf.f:(.text+0x235e): undefined reference to `intpl04_'
> I am node sure whether the error come from the systems envionment
> variables,
> I still an new user about linux.
>
> Best Regards
> Jianwei  Wei
>