Commit daaa4e41 authored by Doak, Peter W's avatar Doak, Peter W
Browse files

Changes to reflect the new submit rules

parent db6e63e7
......@@ -5,8 +5,10 @@
#PBS -N sample_job
#PBS -q batch
#PBS -l walltime=24:00:00
#PBS -l nodes=3:ppn=32
#PBS -l nodes=3:ppn=32:hw32
#PBS -l naccesspolicy=singlejob
#PBS -W group_list=cades-cnms
#PBS -l qos=condo
CORES_PER_RUN=32
......@@ -25,7 +27,7 @@ module load vasp
declare -a vrundirs
#Assuming PBS_O_WORKDIR is parrent of the below directories
#Assuming PBS_O_WORKDIR is parent of the below directories
vrundirs=(launcher_2016-06-18-10-31-47-053296 launcher_2016-06-18-10-31-47-425005 launcher_2016-06-18-10-31-47-667839)
......
EDIFF = 6.8e-05
ENCUT = 520
IBRION = 2
ISIF = 2
ISMEAR = 0
ISPIN = 2
ISYM = 0
LORBIT = 11
LREAL = Auto
LWAVE = False
LXML = True
MAGMOM = 28*0.6 26*5 82*0.6
NELM = 100
NSW = 1000
SIGMA = 0.2
POTIM = 0.5
NCORE = 32
pymatgen generated KPOINTS with grid density = 1000 / atom
0
Monkhorst
1 1 1
Y1 Zn27 Mo26 H1 O81
1.00000000000000
11.7248789999999996 0.0000000000000000 0.0000000000000000
0.0000000000000000 11.7248789999999996 0.0000000000000000
0.0000000000000000 0.0000000000000000 11.7248789999999996
Y Zn Mo H O
1 27 26 1 81
Direct
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EDIFF = 6.8e-05
ENCUT = 520
IBRION = 2
ISIF = 2
ISMEAR = 0
ISPIN = 2
ISYM = 0
LORBIT = 11
LREAL = Auto
LWAVE = False
LXML = True
MAGMOM = 28*0.6 26*5 82*0.6
NELM = 100
NSW = 1000
SIGMA = 0.2
POTIM = 0.5
NCORE = 32
pymatgen generated KPOINTS with grid density = 1000 / atom
0
Monkhorst
1 1 1
Y1 Cd27 Mo26 H1 O81
1.00000000000000
11.8594670000000004 0.0000000000000000 0.0000000000000000
0.0000000000000000 11.8594670000000004 0.0000000000000000
0.0000000000000000 0.0000000000000000 11.8594670000000004
Y Cd Mo H O
1 27 26 1 81
Direct
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