[Wien] error showing : libmkl_intel_lp64.so: cannot open shared object file

[Laurence Marks]

If you really have an insulator, then it should not take 120
iterations to converge -- something must be wrong.
a) Is it really an insulator? Look in case.output2up which gives a
"dirty DOS", i.e. a printout of which states are occupied and their
energy. Is there a gap?
b) What convergence criteria are you using? What is the (final) value of :DIS?
c) Are you doing a minimization (MSR1a), in which case 120 iterations is "fine".

I suggest that you do not try mBJ, it is harder to converge and should
only be used as a final test.

N.B., are you sure that the XRD is the same -- check numbers not just
spacings as the later are determined by your choice of cell.

2011/7/14 shamik chakrabarti <shamikphy at gmail.com>:
> Dear Laurence Marks Sir and wien2k users,
>                 Sorry for late reply to this mail. Actually I was trying to
> solve the compilation problem and eventually able to solve it by getting a
> hints from the previous mail in the mailing list. After changing -pthread to
> -lpthread in Linker flag OPTION we saw that wien2k was able to run as
> before.
> Sir, I now want to discuss the next problem about 130 iterations. I was
> running calculation on a spinel compound with space group Fd3m and having
> different occupancies at the same lattice site. To incorporate those
> occupancies we have generated a 56 atom supercell with target lattice
> primitive. By giving the lattice parameters and structural coordinates of
> the supercell in another software viz. powdcell we have observed that it is
> giving the same XRD pattern as we have obtained experimentally. So as far as
> the structural model is concerned it should be alright. We have used 14 K
> points and mixing parameter 0.2 with mixing scheme MSR1.
>  Now my questions are the following:
> (i) As it is an oxide material having insulating property, we have used
> GGA+U approach with a U = 5eV for Fe. Is it possible that
>    different U value may improve the convergence?
> (ii) Should we go for MBJ type potential?
> (iii) Except the above two alternatives is there any other approach which
> can help us to reach near the actual physical model by
>      improving the convergence?
> Any response will be very helpful for us. Thanking you,
> with best regards,
>
> On Mon, Jul 11, 2011 at 8:17 PM, Laurence Marks <L-marks at northwestern.edu>
> wrote:
>>
>> The error is exactly what it says it is.
>>
>> Possible sources:
>> a) After your power failure you did not appropriately mount the intel
>> libraries across computers
>> b) They are not in your library path (source the appropriate XXX.sh
>> and/or XXX.csh in the location where they are installed, checking this
>> with, for instance, "which ifort").
>> c) You do not have your .bashrc or other initializing correct to
>> include the appropriate libraries.
>> d) You do not have the intel libraries in your default library path --
>> do "man ldd", "man ldconfig" and "ldd $WIENROOT/lapw0" then think
>> about the output and information.
>>
>> None of these are Wien2k problems, they are problems with your OS.
>>
>> In the future I would suggest that you use -i-static which will avoid
>> these issues.
>>
>> N.B., 130 iterations is an awfully large number unless you are running
>> a minimization. If this is just a straight scf then something is very
>> wrong with your physical model.
>>
>> 2011/7/11 shamik chakrabarti <shamikphy at gmail.com>:
>> >
>> > Dear Wien2k users,
>> >                         I was running a calculation for a 56 atom unit
>> > cell.
>> > It has run for 130 iterations so far, but after that due to power
>> > failure
>> > the system got shut down. When we want to start the calculation from
>> > where
>> > it ends, we have chosen the " run anyway" option. But then it stopped
>> > showing the following error:
>> > /home/shamik81/WIEN2k/lapw0: error while loading shared libraries:
>> > libmkl_intel_lp64.so: cannot open shared object file: No such file or
>> > directory
>> >>   stop error
>> > Although the shared libraries are at its proper place (in
>> > intel64/lib/mkl)
>> > it is showing the above error. As wien2k has been compiled properly and
>> > has
>> > already run for 130 iterations without any trouble what is the cause for
>> > such an error?
>> > We are using composerxe-2011.4.191 compiler and wien2k 11 for our
>> > calculation
>> > We are not able to figure out the reason of such an error and can not
>> > move
>> > any further. Any response in this regard will be highly appreciated.
>> > with regards,
>> > --
>> > Shamik Chakrabarti
>> > Research Scholar
>> > Dept. of Physics & Meteorology
>> > Material Processing & Solid State Ionics Lab
>> > IIT Kharagpur
>> > Kharagpur 721302
>> > INDIA
>> >
>> > _______________________________________________
>> > Wien mailing list
>> > Wien at zeus.theochem.tuwien.ac.at
>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> >
>> >
>>
>>
>>
>> --
>> Laurence Marks
>> Department of Materials Science and Engineering
>> MSE Rm 2036 Cook Hall
>> 2220 N Campus Drive
>> Northwestern University
>> Evanston, IL 60208, USA
>> Tel: (847) 491-3996 Fax: (847) 491-7820
>> email: L-marks at northwestern dot edu
>> Web: www.numis.northwestern.edu
>> Chair, Commission on Electron Crystallography of IUCR
>> www.numis.northwestern.edu/
>> Research is to see what everybody else has seen, and to think what
>> nobody else has thought
>> Albert Szent-Gyorgi
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
> --
> Shamik Chakrabarti
> Research Scholar
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi