[Wien] Similar problem another user had, but I am having trouble understanding the solution

[Peter Blaha]

Your report is inconsistent.

After   lapw0   the steps   lapw1 -up and -dn follow.

In a spin-polarized case, this schould produce   *scf1up/dn and 
*output1up/dn

Furthermore, the line
 > :e__0001: OVERALL ENERGY PARAMETER IS    0.3393
proofs, that this is NOT the first iteration, but the in1(c) file has 
been modified by lapw2.

There must be some message after lapw1 -up, and the error must already 
be there  (cat *lapw1*.error)

Everything else are follow ups and do not really matter, until you were 
able to produce a output1up/dn file which contains eigenvalues for all 
your k-points.

Most likely you ahve problems finding the linearization energies....

Sphere radii ???

Am 18.02.2013 17:08, schrieb Joshua Davis:
> Dear Wien2K users
> I have been running a spin polarized calculation calculation with 12.1
> recently and I cam across this error that occured after LAPW0 first cycle:
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line        Source
> lapw2              000000000043C83C  fermi_tetra_              519
> fermi_tmp_.F
> lapw2              000000000043BCDD  fermi_                    111
> fermi_tmp_.F
> lapw2              000000000047A9E7  MAIN__                    278
> lapw2_tmp_.F
> lapw2              0000000000403E9C  Unknown               Unknown  Unknown
> libc.so.6          00002B49FD10C76D  Unknown               Unknown  Unknown
> lapw2              0000000000403D99  Unknown               Unknown  Unknown
> cp: cannot stat `.in.tmp': No such file or directory
>
>  >   stop error
>
> This is similar to the thread here:
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-October/017732.html
>
> Where the answer may have been posted here:
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-October/017741.html
>
> However I am having trouble understanding how to utilize this method.
> Secondly I do not want to use  the fft packages that come with Wien2k,
> and rather use fftw3 as I want to run Wien2K in parallel.
>
> I have a computer with Ubuntu 12.04 with two six-core Xeon processors
> and 48 gb of ram.  My Wien2K 12.1 was compiled with ifort 13 and fftw 3.3.3.
> my mpif90 was compiled with ifort 13 and MPICH 3.0.2
> my fftw-3.3.3 library was compiled with ifort for any FORTRAN portions.
>
>
>
> other info:
>
> This is all that is written in the *.scf1 file:
>
>
>            ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Sr1
> :e__0001: OVERALL ENERGY PARAMETER IS    0.3393
>            OVERALL BASIS SET ON ATOM IS LAPW
>
>
> And this is all that is written in *.output1 file:
>
>
> blebleble
> 0         P      TYPE LATTICE ASSUMED
>            RELA-CALCULATION
>
>            R-MT TIMES K-MAX IS 8.00
>            MAX L IS 10     MAX L IN NONSPHERICAL MATRIXELEMENTS:  4
>   NUMBER OF ATOMS IS    9
>     0.09925   0.00000   0.00000
>    -0.00000   0.09925   0.00000
>    -0.00000  -0.00000   0.06423
>    10.07508   0.00000   0.00000
>     0.00000  10.07508   0.00000
>     0.00000   0.00000  15.56946
>
> For both of them they just stop writing information.
>
> Also, while this does seem similar to the other case previously
> mentioned before, they do not have 'cp: cannot stat `.in.tmp': No such
> file or directory' at the end of _their_ error.
>
> Any help would be appropriated, and I can print my *.struct file if
> desired, but I think this post is getting long winded.
>
> Josh Davis
>
>
>
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>

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671