Dear Matteo and all,<br><br>I am trying to calculated the U with resp_mat.f90 code for colbalt. <br><br>The primitive cell has 16 Co.<br>The code extrapolated to 2x2x2, 3x3x3 super cell successfully. <br><br>However, when it came to 4x4x4 super cell, the code was initially doing pretty fine, and in the end it gave an U1, but the code did not finish normally. Then error came (see below). <br>
<br>The worse thing is that the value of U1 given in 4x4x4 extrapolation is nonsense.<br><br>16 3.30938654705739<br>128 3.59144217433734<br>432 3.61280367128581<br>1024 -0.703549684908895<br><br>I did a quick search and found that you have mentioned the error of resp_mat.f90 code with hexagonal lattice (which my system is). Are the error you was talking about and the error I am facing with identical? Do you have the resp_mat.f90 fixed?<br>
<br>Thank you.<br><br><b>-----------------------------------ERROR----------------------------</b><br>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>Image PC Routine Line Source <br>
libpthread.so.0 000000397480DE80 Unknown Unknown Unknown<br>libc.so.6 0000003973C71083 Unknown Unknown Unknown<br>libc.so.6 0000003973C74CCC Unknown Unknown Unknown<br>
r.x 00000000006496CD Unknown Unknown Unknown<br>r.x 000000000041111C Unknown Unknown Unknown<br>r.x 00000000004065C2 Unknown Unknown Unknown<br>
libc.so.6 0000003973C1D8B4 Unknown Unknown Unknown<br>r.x 00000000004064E9 Unknown Unknown Unknown<br><br><br><b>-----------------------------------OLD MESSAGE----------------------------<br>
Matteo Cococcioni</b>
<a href="mailto:pw_forum%40pwscf.org?Subject=%5BPw_forum%5D%20resp_mat.f90&In-Reply-To=" title="[Pw_forum] resp_mat.f90">matteo at umn.edu
</a><br>
<i>Fri Dec 5 16:56:00 CET 2008</i>
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<pre>Dear all,<br><br>I have recently realized that the code resp_mat.f90, contained in some <br>tutorials on LDA+U calculations (e.g.,<br>from <a href="http://vlab.msi.umn.edu/events/lecture.shtml">http://vlab.msi.umn.edu/events/lecture.shtml</a>) and used to compute <br>
U, has some problems and doesn't work as expected.<br>I have realized this on a hexagonal system but I'm not sure yet if the <br>problem manifests itself also with other crystal structures.<br><br>Hoping that not many people were using it I apologize for the <br>
inconvenient. I also hope to provide a fix in short time.<br><br>regards,<br><br>Matteo<br>-------------- next part --------------<br>A non-text attachment was scrubbed...<br>Name: matteo.vcf<br>Type: text/x-vcard<br>Size: 294 bytes<br>
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