[Pw_forum] resp_mat.f90

[Duy Le]

Dear Matteo and all,

I am trying to calculated the U with resp_mat.f90 code for colbalt.

The primitive cell has 16 Co.
The code extrapolated to 2x2x2, 3x3x3 super cell successfully.

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).

The worse thing is that the value of U1 given in 4x4x4 extrapolation is
nonsense.

16 3.30938654705739
128 3.59144217433734
432 3.61280367128581
1024 -0.703549684908895

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?

Thank you.

*-----------------------------------ERROR----------------------------*
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line
Source
libpthread.so.0    000000397480DE80  Unknown               Unknown  Unknown
libc.so.6          0000003973C71083  Unknown               Unknown  Unknown
libc.so.6          0000003973C74CCC  Unknown               Unknown  Unknown
r.x                00000000006496CD  Unknown               Unknown  Unknown
r.x                000000000041111C  Unknown               Unknown  Unknown
r.x                00000000004065C2  Unknown               Unknown  Unknown
libc.so.6          0000003973C1D8B4  Unknown               Unknown  Unknown
r.x                00000000004064E9  Unknown               Unknown  Unknown


*-----------------------------------OLD MESSAGE----------------------------
Matteo Cococcioni* matteo at umn.edu
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*Fri Dec 5 16:56:00 CET 2008*

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------------------------------

Dear all,

I have recently realized that the code resp_mat.f90, contained in some
tutorials on LDA+U calculations (e.g.,
from http://vlab.msi.umn.edu/events/lecture.shtml) and used to compute

U, has some problems and doesn't work as expected.
I have realized this on a hexagonal system but I'm not sure yet if the
problem manifests itself also with other crystal structures.

Hoping that not many people were using it I apologize for the

inconvenient. I also hope to provide a fix in short time.

regards,

Matteo
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