[Wien] Similar problem another user had, but I am having trouble understanding the solution
Joshua Davis
davis101 at chemistry.msu.edu
Mon Feb 18 23:02:54 CET 2013
So I had already done calculations with Wien2k 11.1 in the directory
before. Because of certain reasons I had to update to 12.1. I had
compiled 12.1 with no error. When I started doing this calculation I
started with a spin polarized case with an effective U value of 4 eV with
only 100 kpoints. When I started back up again I want to increase to 500 k
points. So I tried to do the same but with 500 kpoints and i put on the
parallel switch. That is were the trouble started. at that point the only
thing that showed up in my error files was "error in LAPW1." I had just
compiled the program in parallel so I took off the parallel switch after I
did clean_lapw, but I still have the same error. So I took off the -orb
switch. But, still the error persisted. So I tried to restart
initialization program and do a regular calculation. (At this point it gave
that error that happens if you try to do a regular calculation with spin
polarized files.) So maybe there were left over information even though I
thought I cleaned it properly.
The furthest the file *.scf1up got up to (its the same for down):
K= 0.05556 0.05556 0.10000 1
:RKM : MATRIX SIZE 3245LOs: 140 RKM= 8.00 WEIGHT= 8.00 PGR:
EIGENVALUES ARE:
********************************************************
:KPT : NUMBER OF K-POINTS: 45
and this shows up in *.output1up (just a portion):
blebleble
LDA+U potential added for atom type 2 L= 2 spin up
Orbital potential real part
M= -2 NaN NaN NaN NaN NaN
M= -1 NaN NaN NaN NaN NaN
M= 0 NaN NaN NaN NaN NaN
M= 1 NaN NaN NaN NaN NaN
M= 2 NaN NaN NaN NaN NaN
Orbital potential imaginary part
M= -2 NaN NaN NaN NaN NaN
M= -1 NaN NaN NaN NaN NaN
M= 0 NaN NaN NaN NaN NaN
M= 1 NaN NaN NaN NaN NaN
M= 2 NaN NaN NaN NaN NaN
LDA+U potential added for atom type 3 L= 2 spin up
However, I decide to move the *.struct, *.inorb, *.indm and the *.inst to
another directory and I started over and I ran it without the parallel
switch and it works now.
I guess other information to add is that I did not compile as root or sudo
because ifort is not sourced to root or sudo on my computer.
Thanks Joshua Davis
On Mon, Feb 18, 2013 at 11:50 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:
> 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<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<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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>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>
>>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
> ______________________________**_________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
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>
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