[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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