nscf bug for HSE calculation (same as the closed issue #2235)

[iduygnay]

Describe the bug

NON-SELF CONSISTENT CALCULATIONS
terminate called after throwing an instance of 'cereal::Exception'
what(): Failed to read 8 bytes from input stream! Read 0

===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= RANK 0 PID 1949050 RUNNING AT xnode17
= KILLED BY SIGNAL: 6 (Aborted)

issue.zip

Expected behavior

I know pyatb can solve this, and I'm trying to use pyatb. Just let you know there exists a bug.

To Reproduce

The runscript is in Y_abacus343.sh, abacus is 3.4.3

Environment

No response

Additional Context

No response

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[PeizeLin]

Thank you for your feedback. We will try to fix this bug in the future. At present it is recommended to use pyatb for band calculation.

[zhubonan]

I am still experiencing similar issue when calculating HSE band structure using 3.10 LTS.

I found the following error in the STDERR after the NSCF calculation crashed:

terminate called after throwing an instance of 'cereal::Exception'
  what():  Failed to read 8 bytes from input stream! Read 0
terminate called after throwing an instance of 'cereal::Exception'
  what():  Failed to read 8 bytes from input stream! Read 0
terminate called after throwing an instance of 'cereal::Exception'
  what():  Failed to read 8 bytes from input stream! Read 0
terminate called after throwing an instance of 'cereal::Exception'
  what():  Failed to read 8 bytes from input stream! Read 0
terminate called after throwing an instance of 'cereal::Exception'
  what():  Failed to read 8 bytes from input stream! Read 0
terminate called after throwing an instance of 'cereal::Exception'

The SCF calculation appears to have successfully written the Hexx CSR files:

$ ls OUT.222/restart/
charge_0_0   charge_12_0  charge_2_0  charge_6_0  Eexx_0_0       HexxR11_0.csr  HexxR15_0.csr  HexxR5_0.csr  HexxR9_0.csr
charge_1_0   charge_13_0  charge_3_0  charge_7_0  HexxR0_0.csr   HexxR12_0.csr  HexxR2_0.csr   HexxR6_0.csr
charge_10_0  charge_14_0  charge_4_0  charge_8_0  HexxR10_0.csr  HexxR13_0.csr  HexxR3_0.csr   HexxR7_0.csr
charge_11_0  charge_15_0  charge_5_0  charge_9_0  HexxR1_0.csr   HexxR14_0.csr  HexxR4_0.csr   HexxR8_0.csr

Here is the SCF INPUT

pseudo_dir              .
orbital_dir             .

nspin                   1
calculation             scf
basis_type              lcao
ks_solver               genelpa
ecutwfc                 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1]
scf_thr                 1e-7
scf_nmax                100
gamma_only              0
symmetry                0
smearing_method         gauss
mixing_type             broyden
mixing_beta             0.4
exx_pca_threshold       1e-3
exx_c_threshold         1e-3
exx_dm_threshold         1e-3
#lspinorb                1
noncolin                0
smearing_sigma          0.001

dft_functional          hse
suffix                  222
out_band                 1
#init_chg                file
restart_save            1
#restart_load            1

NSCF INPUT

pseudo_dir              .
orbital_dir             .

nspin                   1
calculation             nscf
basis_type              lcao
ks_solver               genelpa
ecutwfc                 100 ###Energy cutoff needs to be tested to ensure your calculation is reliable.[1]
scf_thr                 1e-7
scf_nmax                100
gamma_only              0
symmetry                0
smearing_method         gauss
mixing_type             broyden
mixing_beta             0.4
exx_pca_threshold       1e-3
exx_c_threshold         1e-3
exx_dm_threshold         1e-3
#lspinorb                1
noncolin                0
smearing_sigma          0.001

dft_functional          hse
suffix                  222
out_band                 1
#init_chg                file
#restart_save            1
restart_load            1

[zhubonan]

Resolved - I used 3.10 which does not contain this PR.
PS: using out_chg 1 instead of restart_save/restart_load works