<div dir="ltr">Dear Wien2K users<br><div>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: <br><br></div><div>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
Image PC Routine Line Source <br>lapw2 000000000043C83C fermi_tetra_ 519 fermi_tmp_.F<br>lapw2 000000000043BCDD fermi_ 111 fermi_tmp_.F<br>
lapw2 000000000047A9E7 MAIN__ 278 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></div><div>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.ac.at/pipermail/wien/2012-October/017732.html</a><br>
<br></div><div>Where the answer may have been posted here: <br><a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-October/017741.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-October/017741.html</a><br>
<br></div><div>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.<br><br>
</div><div>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.<br></div><div>my mpif90 was compiled with ifort 13 and MPICH 3.0.2<br>
</div><div>my fftw-3.3.3 library was compiled with ifort for any FORTRAN portions.<br></div><div><br><br><br></div><div>other info:<br><br></div><div>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></div><div>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></div><div>For both of them they just stop writing information. <br><br>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 <u>their</u> error.<br>
<br></div><div>Any help would be appropriated, and I can print my *.struct file if desired, but I think this post is getting long winded.<br><br></div><div>Josh Davis<br></div><div><br></div></div>