[DFTB-Plus-User] Error in DFTB Calculations with Periodic Boundry Conditions
Amritpal ghumman
amritpalghumman at gmail.com
Fri Mar 15 15:23:12 CET 2024
Hello
I am trying to run my first DFTB Calculations with Periodic Boundry
Conditions. However getting error. Help is much appreciated.
Geometry = VASPFormat {
Au16 O24
1.0
3.9106853548765952 0.0000000000000000 0.0000000000000002
0.0000000000000017 10.5361816600000964 0.0000000000000006
0.0000000000000000 0.0000000000000000 12.8778397505124929
Au O
16 24
Cartesian
0.7554028999999995 0.3668195449999998 0.4543756549999999 Au3+
0.7554028999999995 0.6331804550000002 0.5456243450000001 Au3+
0.5054028999999995 0.3831804550000002 0.7043756549999999 Au3+
0.5054028999999995 0.6168195449999998 0.2956243450000001 Au3+
0.2554028999999995 0.3668195449999998 0.9543756549999999 Au3+
0.2554028999999995 0.6331804550000002 0.0456243450000002 Au3+
0.0054028999999995 0.3831804550000002 0.2043756549999998 Au3+
0.0054028999999995 0.6168195449999998 0.7956243450000001 Au3+
0.2554028999999995 0.8668195449999998 0.4543756549999999 Au3+
0.2554028999999995 0.1331804550000002 0.5456243450000001 Au3+
0.0054028999999995 0.8831804550000002 0.7043756549999999 Au3+
0.0054028999999995 0.1168195449999998 0.2956243450000001 Au3+
0.7554028999999995 0.8668195449999998 0.9543756549999999 Au3+
0.7554028999999995 0.1331804550000002 0.0456243450000002 Au3+
0.5054028999999995 0.8831804550000002 0.2043756549999998 Au3+
0.5054028999999995 0.1168195449999998 0.7956243450000001 Au3+
0.4378688299999998 0.5000000000000000 0.5000000000000000 O2-
0.6878688299999998 0.2500000000000000 0.2500000000000000 O2-
0.6221129349999996 0.2681219699999998 0.5821403449999998 O2-
0.6221129349999996 0.7318780300000003 0.4178596550000002 O2-
0.8721129349999996 0.5181219699999997 0.6678596550000002 O2-
0.8721129349999996 0.4818780300000002 0.3321403449999998 O2-
0.9378688299999998 0.5000000000000000 0.0000000000000000 O2-
0.1878688299999998 0.2500000000000000 0.7500000000000000 O2-
0.1221129349999996 0.2681219699999998 0.0821403449999998 O2-
0.1221129349999996 0.7318780300000003 0.9178596550000002 O2-
0.3721129349999996 0.5181219699999997 0.1678596550000002 O2-
0.3721129349999996 0.4818780300000002 0.8321403449999998 O2-
0.9378688299999998 0.0000000000000000 0.5000000000000000 O2-
0.1878688299999998 0.7500000000000000 0.2500000000000000 O2-
0.1221129349999996 0.7681219699999997 0.5821403449999998 O2-
0.1221129349999996 0.2318780300000003 0.4178596550000002 O2-
0.3721129349999996 0.0181219699999997 0.6678596550000002 O2-
0.3721129349999996 0.9818780300000003 0.3321403449999998 O2-
0.4378688299999998 0.0000000000000000 0.0000000000000000 O2-
0.6878688299999998 0.7500000000000000 0.7500000000000000 O2-
0.6221129349999996 0.7681219699999997 0.0821403449999998 O2-
0.6221129349999996 0.2318780300000003 0.9178596550000002 O2-
0.8721129349999996 0.0181219699999997 0.1678596550000002 O2-
0.8721129349999996 0.9818780300000003 0.8321403449999998 O2-
}
Driver = ConjugateGradient {
MovedAtoms = 1:-1
MaxForceComponent = 1E-4
MaxSteps = 10000
LatticeOpt = No
OutputPrefix = "geom_opt"
}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1e-10
MaxSCCIterations = 20000
Mixer = Broyden {
MixingParameter = 0.99
}
SlaterKosterFiles {
Au-Au = "/users/dsb22123/slab53/ausf/Au-Au.skf"
Au-O = "/users/dsb22123/slab53/ausf/Au-O.skf"
O-Au = "/users/dsb22123/slab53/ausf/O-Au.skf"
O-O = "/users/dsb22123/slab53/ausf/O-O.skf"
}
MaxAngularMomentum {
Au = "d"
O = "p"
}
KPointsAndWeights = SupercellFolding {
6 0 0
0 2 0
0 0 1
0.5 0.5 0.5
}
Filling = Fermi {
Temperature [kelvin] = 300
}
}
Options {}
Analysis {
CalculateForces = Yes
}
ParserOptions {
ParserVersion = 7
}
Loading compiler-rt version 2022.1.0
Loading icc version 2022.1.0
Loading tbb version 2021.6.0
Loading mkl version 2022.1.0
Loading mpi version 2021.6.0
===================================================================================
SLURM Job ID: 11025262
Submit time: Fri Mar 15 14:17:12 GMT 2024 (Unix Epoch time:
1710512232)
Start time: Fri Mar 15 14:18:40 GMT 2024 (Unix Epoch time:
1710512320)
No. nodes: 1
No. tasks: 4
Job name: PP
Account: tuttle-rmss
QoS: normal
Partition (queue): dev
Submit directory: /users/dsb22123/periodic/quick
Script name: /users/dsb22123/periodic/quick/dftb-parallel.sh
Master node: dev1
Nodes used: dev1
Task distribution:
===================================================================================
|===============================================================================
|
| DFTB+ development version (commit: c741f96d, base: 22.2)
|
| Copyright (C) 2006 - 2022 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: 12
--------------------------------------------------------------------------------
*** Converting input from parser version 7 to parser version 12 ...
*** Done.
Reading SK-files:
/users/dsb22123/slab53/ausf/Au-Au.skf
/users/dsb22123/slab53/ausf/Au-O.skf
/users/dsb22123/slab53/ausf/O-O.skf
Done.
WARNING!
-> This driver is deprecated and will be removed in future versions.
Please use the GeometryOptimisation driver instead.
Path: dftbplusinput/Driver/ConjugateGradient
Line: 52-58 (File: dftb_in.hsd)
Processed input in HSD format written to 'dftb_pin.hsd'
Starting initialization...
--------------------------------------------------------------------------------
WARNING!
-> Dipole printed for extended system : value printed is not well defined
MPI processes: 4
OpenMP threads: 1
BLACS orbital grid size: 2 x 2
BLACS atom grid size: 2 x 2
Chosen random seed: 445064792
Current stacksize: unlimited
Mode: Conjugate gradient relaxation
Self consistent charges: Yes
SCC-tolerance: 0.100000E-09
Max. scc iterations: 20000
Shell resolved Hubbard: No
Spin polarisation: No
Nr. of up electrons: 160.000000
Nr. of down electrons: 160.000000
Periodic boundaries: Yes
Electronic solver: Relatively robust
Mixer: Broyden mixer
Mixing parameter: 0.990000
Maximal SCC-cycles: 20000
Nr. of chrg. vec. in memory: 20000
Nr. of moved atoms: 40
Max. nr. of geometry steps: 10000
Force tolerance: 0.100000E-03
Electronic temperature: 0.950045E-03 H 0.258520E-01 eV
Initial charges: Set automatically (system chrg: 0.000E+00)
Included shells: Au: s, p, d
O: s, p
K-points and weights: 1: 0.083333 0.250000 0.500000
0.166667
2: 0.083333 0.750000 0.500000
0.166667
3: 0.250000 0.250000 0.500000
0.166667
4: 0.250000 0.750000 0.500000
0.166667
5: 0.416667 0.250000 0.500000
0.166667
6: 0.416667 0.750000 0.500000
0.166667
K-points in absolute space: 1: 0.011276 0.012556 0.020546
2: 0.011276 0.037669 0.020546
3: 0.033829 0.012556 0.020546
4: 0.033829 0.037669 0.020546
5: 0.056382 0.012556 0.020546
6: 0.056382 0.037669 0.020546
Extra options:
Mulliken analysis
Force type original
--------------------------------------------------------------------------------
*** Geometry step: 0
iSCC Total electronic Diff electronic SCC error
Scalapack operation failed!
Scalapack operation failed!
ppotrf in scalafx_ppotrf_dcomplex
Info: 153
Scalapack operation failed!
ppotrf in scalafx_ppotrf_dcomplex
Info: 153
Scalapack operation failed!
ppotrf in scalafx_ppotrf_dcomplex
Info: 153
ppotrf in scalafx_ppotrf_dcomplex
Info: 153
===================================================================================
SLURM job 11025262 ended: Fri Mar 15 14:18:49 GMT 2024 (Unix Epoch
time: 1710512329)
This is an estimated end time using the 'date' command from node
dev1.hpc.strath.ac.uk
For accurate timings, use 'sacct -j 11025262 -X
--format=Submit,Start,End,Elapsed'
======================================================================================
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