[DFTB-Plus-User] PEXSI solver running issue
Bruce Wang
p15.wang at hdr.qut.edu.au
Tue Aug 24 06:21:32 CEST 2021
Dear All,
I am trying to run DFTB+ with PEXSI solver on a cluster. It generated more than 10GB temporary files in my home directory and those files exceeds my storage limit. Is that normal when running DFTB+ using PEXSI solver? If it is the case, how much storage do I need for calculating the systems with more than 5000 atoms since I need to request the storage from the HPC administrator?
Thanks,
Bruce Wang
===============================================================================
|
| DFTB+ release 21.1
|
| Copyright (C) 2006 - 2021 DFTB+ developers group
|
|===============================================================================
|
| When publishing results obtained with DFTB+, please cite the following
| reference:
|
| * DFTB+, a software package for efficient approximate density functional
| theory based atomistic simulations, J. Chem. Phys. 152, 124101 (2020).
| [doi: 10.1063/1.5143190]
|
| You should also cite additional publications crediting the parametrization
| data you use. Please consult the documentation of the SK-files for the
| references.
|
|===============================================================================
Reading input file 'dftb_in.hsd'
Parser version: 9
--------------------------------------------------------------------------------
Reading SK-files:
Done.
Processed input in HSD format written to 'dftb_pin.hsd'
Starting initialization...
--------------------------------------------------------------------------------
WARNING!
-> A temporary PEXSI bug may prevent correct evaluation at general k-points. This should be fixed soon.
ELSI library version : 2.7.1
MPI processes: 96 (split into 32 groups)
BLACS orbital grid size: 1 x 3
BLACS atom grid size: 1 x 3
Chosen random seed: 547245117
Mode: Conjugate gradient relaxation
Self consistent charges: Yes
SCC-tolerance: 0.100000E-04
Max. scc iterations: 100
Shell resolved Hubbard: No
Spin polarisation: No
Nr. of up electrons: 4064.000000
Nr. of down electrons: 4064.000000
Periodic boundaries: Yes
Lattice optimisation: Yes
Pressure: 0.000000
Electronic solver: ELSI solver PEXSI Sparse
Mixer: Broyden mixer
Mixing parameter: 0.200000
Maximal SCC-cycles: 100
Nr. of chrg. vec. in memory: 0
Nr. of moved atoms: 2032
Max. nr. of geometry steps: 2147483646
Force tolerance: 0.100000E-03
Electronic temperature: 0.316682E-03 H 0.861734E-02 eV
Initial charges: Set automatically (system chrg: 0.000E+00)
Included shells: C: s, p
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