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Date: 2020/10/31 10:29
Name: Husnan

Dear expert,

When i execute band dispersion in NC-DFT calculation, i got this warning

BLACS WARNING 'Trying to free non-existent system context handle 1'
from {-1,-1}, pnum=4, Contxt=-1, on line 20 of file 'free_handle_.c'

although it tell calculation was normally finished in file.std, i think, somehow that warning affect the scfout file. For example, I tried ran kspin code and polB code and i got this kind error

Error: Mismatch of the endianness
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

do you have any advice to resolve this ?

Best Regards,
Page: [1]

Date: 2020/10/31 13:10
Name: Naoya Yamaguchi


>BLACS WARNING 'Trying to free non-existent system context handle 1'
>from {-1,-1}, pnum=4, Contxt=-1, on line 20 of file 'free_handle_.c'

This warning can be ignored and you may avoid this by using OpenBLAS or Intel MKL.

>Error: Mismatch of the endianness
This error can be caused in the case that scfout files read by an OS differing from an OS where SCF calculations was done by OpenMX.
A routine to read scfout files considers conversion of endianness (, but now it supports only conversion between little- and big-endian, because little- or big-endian is used on most of modern systems (Maybe, some of your systems is middle-endian or something.).
You can avoid this by running post-processing codes such as kSpin and polB on a system where OpenMX runs.

Naoya Yamaguchi

Page: [1]

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