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
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
