[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