Hi
You can try with
Number of CG steps = 0
Regards Dr. Arun Kumar Assistant ProfessorDeptt of PhysicsGovt College Banjar
Distt. KulluHimachal Pradesh India
On Wednesday, 16 September 2015, 5:14, Kausala Mylvaganam
<[email protected]> wrote:
optical calculations: severe (174): SIGSEGV, segmentation fault
occurred#yiv8192792106 #yiv8192792106 -- _filtered #yiv8192792106
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72.0pt;}#yiv8192792106 div.yiv8192792106WordSection1 {}#yiv8192792106 Hi, As
you are dealing with a fairly big system, try increasing the memory. In
addition you could try decreasing the mesh dimension, however fine mesh (i.e.
larger dimension) will give good results. (Your mesh size is already small!!).
Also you could try controlling the Optical.NumberOfBands if possible.
Regards Kausala From: [email protected]
[mailto:[email protected]]On Behalf Of Ludwig, Stephan
Sent: Tuesday, 15 September 2015 11:21 PM
To: [email protected]
Subject: [SIESTA-L] optical calculations: severe (174): SIGSEGV, segmentation
fault occurred
-----Original message-----
From: Ludwig, Stephan <[email protected]>
Sent: Wednesday 9th September 2015 17:36
To: [email protected]
Subject: [SIESTA-L] optical calculations: severe (174): SIGSEGV, segmentation
fault occurred
Hi,
I'm working with Siesta on a cluster so far everything went fine, scf
calculations, relaxations, bandstructures... But now I try to calculate the
absorption of an organic salt (a solid with 236 atoms in a unit-cell). The scf
convergence is reached and the programm wants to start the optical
calculations. But it does not succeed. I receive the following error-message:
Optical: Polarization type = polycrystal
Optical: Minimum of energy range = 0.0000 Ry
Optical: Maximum of energy range = 10.0000 Ry
Optical: Gaussian broadening = 0.0000 Ry
Optical: Scissor operator = 0.0000 Ry
Optical: Number of bands = 480
Optical: Number of electrons = 870
Optical: BZ mesh dimensions = 4 8 8
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source $
siesta 00000000005F66AA Unknown Unknown Unknown
siesta 00000000005E702F Unknown Unknown Unknown
siesta 000000000080457C Unknown Unknown Unknown
siesta 0000000000491E2C Unknown Unknown Unknown
libc.so.6 0000003096E1ED5D Unknown Unknown Unknown
siesta 0000000000491D29 Unknown Unknown Unknown etc. The last block is
repeated for all the ten procs I try to use. I use ten procs on a single fat
node (pmem=32000mb). Can anybody tell me whats wrong? Thanks and regards
Stephan Ludwig
