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AgPt.yml
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title: 'AgPd Alloy Database'
# Ordered list of species; this is the same order as should be in the
# POTCAR file for VASP calculations.
species:
- 'Pt'
- 'Ag'
# Directory in which the database folder system will be created.
root: '~/codes/aBuild/'
# These are global settings for INCAR, POTCAR, and KPOINTS that will
# be applied to *all* the VASP calculations in all databases. They can
# be overridden in each database.
calculator:
name: 'vasp'
incar:
prec: 'a'
# encut: 400
# isym: 0
lwave: False
lreal: 'auto'
# ediff: 0.00001
ismear: 1
sigma: 0.1
# If the POTCAR names are non-standard, include the them in the
# setups dict with the correct suffix after the element name
# here. You must supply the versions for the potentials.
potcars:
directory: '/fslhome/glh43/src/vasp/potpaw_PBE'
xc: 'PBE'
versions:
Ag: '02Apr2005'
Pt: '04Feb2005'
setups:
Ag: ''
Pt: ''
kpoints:
method : 'mueller'
mindistance: 40 # Bigger numbers mean denser meshes
# Parameters for the job arrays that will be submitted for each
# database. These can be overridden in each database below as well.
execution:
template: 'run_array_ml.sh'
time: 10
ntasks: 1
nodes: 1
mem_per_cpu: 8G
job_name: 'AgPt DB'
# partition: 'physics'
array_limit: 150
exec_path: 'vasp6.x'
# options:
# - "--qos=msg"
# - "-C knl"
# Next, we include a list of all the databases we want to create. A
# database following this pattern is created *for each* of the seed
# configurations listed above.
database:
#The PhononBase class generates the dynamical matrix that is needed
#by PhononDatabase.
name: 'enumerated' # I get to choose the name
lattice:
- "fcc"
- "hcp"
# concs: [ [], [[0,1,2] , [0,1,4]] ]
nconfigs: [5,5] # One number per lattice defined in the lattice variable
# siteRestrictions: [['0/1'],['0/1','0/1']]
sizes: [[1,16],[1,11]]
# ran_seed: 10
fitting:
dbs: ['*']
execution:
template: 'run_mtp_ml.sh'
time: 10
ntasks: 1
nodes: 1
mem_per_cpu: 500MB
job_name: 'AgPt-fitting'
# options:
# - "--qos=msg"
# - "-C knl"
modules: ['mpi/openmpi-1.8.5_intel-15.0.2','compiler_intel/2017']
#
fits:
- name: "AgPt"
dbs: ["*"]
steps:
- type: "mtp.MTP"
selection-limit: 200
split: "A"
species:
- "Ag"
- "Pt"