[QE-users] SiteMagnetization: not enough elements
pokhriyalamit at rrcat.gov.in
pokhriyalamit at rrcat.gov.in
Wed Mar 15 06:22:30 CET 2023
Dear QE users,
I am getting an error at the beginning of bands.out file (scf.out and
nscf.out completed correctly). All the calculations (including
bands.out) run without any problem in QE-6.4; but in QE-7.1 for an
anti-ferromagnetic system with explicitly defined magnetic order, I am
getting following error in bands.out file:
Message from routine qes_read:scalmagsType:
SiteMagnetization: not enough elements
Message from routine qexsd_readschema :
error reading output_obj of xsd data file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine read_conf_from_file (4):
fatal error reading xml file
Throughout the calculations I have used the same version 7.1 and got
none error while running the same file in 6.4. Moreover, i could not
find any error such as mismatched prefix name. What does it mean by
SiteMagnetization: not enough elements, although I have defined the
starting_magnetization for each element. I am getting the same error
using QE 7.1 in wan.out file while doing wannierisation for the same
system. There also nscf runs without a problem after scf. The input file
is attached herewith.
Thanks for your time.
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: run_safm_BS
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20230315/df4e062f/attachment.ksh>
More information about the users
mailing list