fat bands

Asked by katerina vaxevani on 2019-12-12

I want to perform a fat bands calculation for a structure with SOC. Every time I run the fat program no matter if I change the fdf file or even if I try to do it for a system without SOC, I get this error:

At line 474 of file fat.f90 (unit = 72, file = 'Pb_Cu_hollow.WFSX')
Fortran runtime error: I/O past end of record on unformatted file

Error termination. Backtrace:
#0 0x7fc266e2a619 in read_block_direct
 at /build/gcc/src/gcc/libgfortran/io/transfer.c:788
#1 0x7fc266e2a619 in unformatted_read
 at /build/gcc/src/gcc/libgfortran/io/transfer.c:1126
#2 0x564f3716112e in ???
#3 0x564f3713f32e in ???
#4 0x7fc266897152 in ???
#5 0x564f3713f36d in ???
#6 0xffffffffffffffff in ???

I cannot locate the problem. I use the latest version with the corrections for the fat.f90
Thanks!

Question information

Language:
English Edit question
Status:
Answered
For:
Siesta Edit question
Assignee:
No assignee Edit question
Last query:
2019-12-12
Last reply:
2019-12-15
Alberto Garcia (albertog) said : #1

The capability to process non-collinear and spin-orbit wave-functions (needed for the fatbands capability) has been recently introduced in 4.1, and is part of the 4.1.0 release, scheduled in the next few weeks. If you desire, you can download a snapshot of the current code from

      https://gitlab.com/siesta-project/siesta/tree/rel-4.1

(Click on the “download” icon to the right, to get the source code in .zip, or tar.gz format)

Note that the spin-orbit version in 4.1 is a “local-approximation” one. For full spin-orbit, you need to use the “master” branch, which
is, however, less stable:

https://gitlab.com/siesta-project/siesta/tree/master

 Best regards,

 Alberto

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