[QE-users] Error happens after setting max_seconds in turbo_davidson.x

[飘]

Dear QE users,


I am trying to use "restart" function for turbo Davidson calculation. So the "max_second" was specified in the input files of turbo_davidson.x which is shown as below:


 &lr_input
    prefix='Mo_O',
    outdir='../../../tmp_Mo8O26_davidson_size20_e-4_nosmearing_T2'
    restart=.false.
    max_seconds = 144000,
 /
&lr_dav
 if_dft_spectrum= .false.
 num_eign = 16,
   num_init = 32,
   num_basis_max = 80,
   residue_conv_thr = 1.0D-4,
   start  = 0.0,
   finish = 6,
   step   = 2.0D-4,
   broadening = 0.005,
   reference = 0.5,
   p_nbnd_occ  = 8,
   p_nbnd_virt = 8,
   poor_of_ram  = .false.
   poor_of_ram2 = .true.


But error happened at the end of calculation (max_second is reached) when writing data for restart. The error message: 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine diropn (22):
     error opening ../../../tmp_Mo8O26_davidson_size20_e-4_nosmearing_T2/Mo_O.restart_davidson_vec_b.3
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...


It will be very appreciated if you can solve my problem for me. Thanks.


Best,
Weijie Zhou






----------------------------------------------------------------
Weijie Zhou
PhD student
University of Leeds
UK
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210411/cfd449f0/attachment.html>