<div dir="ltr"><div>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.
<br>
<br>The furthest the file *.scf1up got up to (its the same for down): <br><br> K= 0.05556 0.05556 0.10000 1<br>:RKM : MATRIX SIZE 3245LOs: 140 RKM= 8.00 WEIGHT= 8.00 PGR:<br> EIGENVALUES ARE:<br>
********************************************************<br><br>:KPT : NUMBER OF K-POINTS: 45<br><br><br></div><div>and this shows up in *.output1up (just a portion):<br><br><br><br>blebleble<br> LDA+U potential added for atom type 2 L= 2 spin up<br>
<br> Orbital potential real part<br> M= -2 NaN NaN NaN NaN NaN<br> M= -1 NaN NaN NaN NaN NaN<br> M= 0 NaN NaN NaN NaN NaN<br>
M= 1 NaN NaN NaN NaN NaN<br> M= 2 NaN NaN NaN NaN NaN<br><br> Orbital potential imaginary part<br> M= -2 NaN NaN NaN NaN NaN<br>
M= -1 NaN NaN NaN NaN NaN<br> M= 0 NaN NaN NaN NaN NaN<br> M= 1 NaN NaN NaN NaN NaN<br> M= 2 NaN NaN NaN NaN NaN<br>
<br> LDA+U potential added for atom type 3 L= 2 spin up<br><br></div><div>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.<br>
<br></div><div>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.<br></div><div><br></div>Thanks Joshua Davis</div><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, Feb 18, 2013 at 11:50 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Your report is inconsistent.<br>
<br>
After lapw0 the steps lapw1 -up and -dn follow.<br>
<br>
In a spin-polarized case, this schould produce *scf1up/dn and *output1up/dn<br>
<br>
Furthermore, the line<div class="im"><br>
> :e__0001: OVERALL ENERGY PARAMETER IS 0.3393<br></div>
proofs, that this is NOT the first iteration, but the in1(c) file has been modified by lapw2.<br>
<br>
There must be some message after lapw1 -up, and the error must already be there (cat *lapw1*.error)<br>
<br>
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.<br>
<br>
Most likely you ahve problems finding the linearization energies....<br>
<br>
Sphere radii ???<br>
<br>
Am 18.02.2013 17:08, schrieb Joshua Davis:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear Wien2K users<br>
I have been running a spin polarized calculation calculation with 12.1<br>
recently and I cam across this error that occured after LAPW0 first cycle:<br>
<br>
forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
Image PC Routine Line Source<br>
lapw2 000000000043C83C fermi_tetra_ 519<br>
fermi_tmp_.F<br>
lapw2 000000000043BCDD fermi_ 111<br>
fermi_tmp_.F<br>
lapw2 000000000047A9E7 MAIN__ 278<br>
lapw2_tmp_.F<br>
lapw2 0000000000403E9C Unknown Unknown Unknown<br>
libc.so.6 00002B49FD10C76D Unknown Unknown Unknown<br>
lapw2 0000000000403D99 Unknown Unknown Unknown<br>
cp: cannot stat `.in.tmp': No such file or directory<br>
<br>
> stop error<br>
<br>
This is similar to the thread here:<br>
<a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-October/017732.html" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/pipermail/wien/2012-<u></u>October/017732.html</a><br>
<br>
Where the answer may have been posted here:<br>
<a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-October/017741.html" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/pipermail/wien/2012-<u></u>October/017741.html</a><br>
<br>
However I am having trouble understanding how to utilize this method.<br>
Secondly I do not want to use the fft packages that come with Wien2k,<br>
and rather use fftw3 as I want to run Wien2K in parallel.<br>
<br>
I have a computer with Ubuntu 12.04 with two six-core Xeon processors<br>
and 48 gb of ram. My Wien2K 12.1 was compiled with ifort 13 and fftw 3.3.3.<br>
my mpif90 was compiled with ifort 13 and MPICH 3.0.2<br>
my fftw-3.3.3 library was compiled with ifort for any FORTRAN portions.<br>
<br>
<br>
<br>
other info:<br>
<br>
This is all that is written in the *.scf1 file:<br>
<br>
<br>
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Sr1<br>
:e__0001: OVERALL ENERGY PARAMETER IS 0.3393<br>
OVERALL BASIS SET ON ATOM IS LAPW<br>
<br>
<br>
And this is all that is written in *.output1 file:<br>
<br>
<br>
blebleble<br>
0 P TYPE LATTICE ASSUMED<br>
RELA-CALCULATION<br>
<br>
R-MT TIMES K-MAX IS 8.00<br>
MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4<br>
NUMBER OF ATOMS IS 9<br>
0.09925 0.00000 0.00000<br>
-0.00000 0.09925 0.00000<br>
-0.00000 -0.00000 0.06423<br>
10.07508 0.00000 0.00000<br>
0.00000 10.07508 0.00000<br>
0.00000 0.00000 15.56946<br>
<br>
For both of them they just stop writing information.<br>
<br>
Also, while this does seem similar to the other case previously<br>
mentioned before, they do not have 'cp: cannot stat `.in.tmp': No such<br></div></div>
file or directory' at the end of _their_ error.<div class="im"><br>
<br>
Any help would be appropriated, and I can print my *.struct file if<br>
desired, but I think this post is getting long winded.<br>
<br>
Josh Davis<br>
<br>
<br>
<br></div>
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<br><span class="HOEnZb"><font color="#888888">
</font></span></blockquote><span class="HOEnZb"><font color="#888888">
<br>
-- <br>
Peter Blaha<br>
Inst.Materials Chemistry<br>
TU Vienna<br>
Getreidemarkt 9<br>
A-1060 Vienna<br>
Austria<br>
<a href="tel:%2B43-1-5880115671" value="+4315880115671" target="_blank">+43-1-5880115671</a><br>
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