[Wien] Fwd: Again, scf no ghostband,x lapw2 ghost.:(

[jadhikari@clarku.edu]

Hi,
I am having the same errors as yours. I tried to find the cause for it but
could not succeed. You run in a single mode without error, but even this
fails for 8 out of 10 runs in my case.

It may be some system error not yet identified.
Hope to get some info about it from wien users.

Thanking you.
Subin







> Dear wien user.
>
> In addition, I found one more thing.  The error just took place in
> parallel jobs.  Today, I tested them in single mode job, and no error was
> found.
> In the wien digest, something simillar situation was found and it suggest
> use scratch diretory in my home folder or continue x lapw2 -p -qtl right
> after run_lapw -p ~ in a qeue job.  But they are not my case.
> Something about library is wrong?  Here I add my compile information and
> the files in the library of MKL8.0.2 and F90
>
>
> SHELL = /bin/sh
> FC = /opt/intel/intel_fce_90/bin/ifort
> MPF = /sw/EM64T/mpich-gm/bin/mpif90
> CC = cc
> FOPT =  -FR -mp1 -w -prec_div -pc80 -pad -ip -O3
> FPOPT =  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML
> DParallel = '-DParallel'
> FGEN = $(PARALLEL)
> LDFLAGS = -L/opt/intel/intel_f90/lib -i-static -lguide_stats -lsvml
> -lpthread
> R_LIBS = -L/opt/intel/mkl8.0.2/lib/em64t -lmkl_lapack64 -lmkl_em64t
> -lguide -lguide_stats -lpthread
> C_LIBS = $(R_LIBS)
> RP_LIBS = $(R_LIBS) -L /sw/intel/cmkl/9.0/lib/em64t -lmkl_scalapack
> -lmkl_blacs -lmkl_em64t
> CP_LIBS = $(RP_LIBS)
>
> mkl 8.0.2
> node1
> libguide.a     libmkl_em64t.a      libmkl_lapack64.so  libmkl.so
> libmkl_vml_p4n.so
> libguide.so    libmkl_ias.so       libmkl_lapack.a     libmkl_solver.a
> libvml.so
> libmkl_def.so  libmkl_lapack32.so  libmkl_p4n.so       libmkl_vml_def.so
>
> intel_f90
> crtxi.o            libcprts.so       libcxa.so.5        libifcoremt_pic.a
> libifport.so    libompstub.a
> crtxn.o            libcprts.so.5     libguide.a         libifcoremt.so
> libifport.so.5  libsvml.a
> for_main.o         libcxa.a          libguide.so        libifcoremt.so.5
> libimf.a        libsvml.so
> icrt.internal.map  libcxaguard.a     libguide_stats.a   libifcore_pic.a
> libimf.so       libunwind.a
> icrt.link          libcxaguard.so    libguide_stats.so  libifcore.so
> libirc.a        libunwind.so
> init.o             libcxaguard.so.5  libifcore.a        libifcore.so.5
> libirc_s.a      libunwind.so.5
> libcprts.a         libcxa.so         libifcoremt.a      libifport.a
> libirc.so
>
> ------- Original Message -------
> Sender : ¾ç¹ÎÈ£<yangmino at samsung.com>  Àü¹®¿¬±¸¿ø/AE
> Center/»ï¼ºÁ¾ÇÕ±â¼ú¿ø
> Date   : 2007-02-14 14:45
> Title  : Again, scf no ghostband,x lapw2 ghost.:(
>
> Dear wien user.
>
> I found several mails concerning about ghost band in mailing list.  But
> still I could not solve the problem.
>
> My case is cubic HfO2 and its elnes simulation with telnes.  I just want
> to simulate the Oxygen K edge considering cole-hole effects of the crystal
> as it is insulator with a big band gap.  I made supercell using the
> unitcell, did init_lapw it without any error and did run_lapw -p -ec
> 0.0001 -in1new 2 also without any error.  After 7 iteration in K-point
> parallel calculation, the energy converged. In this case I used RktMax=5
> and 1 Kpoint.
>
> But the problem occured me when I ran x lapw -p -c -qtl after I did 'x
> kgen' to get the 6 6 6 k-mesh.
> The error massage of "forrtl: severe (64) : input conversion error, unit
> 1002, file /scratch/ch_chbic.help032.
>
> I checked /scratch/case.help032 and case.output2, and found the indication
> of ghost band near BAND 910. [Q(UE)=0.85 greater than Q(U)=0.17]
> I checked case.scf2 and can see the massage "QTL-B VALUE .EQ. 7202.95009
> in Band of energy -0.03731 ATOM= 3 L=0.
> And of course there is not signifant bing QTL-B VALUE in case.scf.
>
> I did not increase the energy window in case.in1c. And as I want to see
> the DOS over fermi energy, even I have to increase the energy window.
>
> My question is which one I have to believe for editting case.in1c to
> remove ghostband between case.output2 and case.scf2.
>
> I attached the neccessary file below.  I put -1.0 charge in case.inm and
> reduce the occupancy from 2 to 1 in the file case.inc at the final atom
> (it is Oxygen).
>
> Best regards.
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