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Update Readme and provide test case with methane. #6

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merged 14 commits into from
Jun 24, 2019
Merged

Update Readme and provide test case with methane. #6

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b68e09e
user diy vasp
AnguseZhang Jun 24, 2019
a785d06
remove irrelevant file
AnguseZhang Jun 24, 2019
7e217ac
compatible with the latest version
AnguseZhang Jun 24, 2019
1b1812f
CH4 initial data
AnguseZhang Jun 24, 2019
bdc87f8
updating README.md and providing easy test case with methane.
AnguseZhang Jun 24, 2019
54564cb
Previous successful example for methane.
AnguseZhang Jun 24, 2019
caf9c47
Update README.md
AnguseZhang Jun 24, 2019
926fb6e
train 30000steps; modify readme
AnguseZhang Jun 24, 2019
59fd18a
Merge branch 'master' of https://github.com/AnguseZhang/dpgen
AnguseZhang Jun 24, 2019
0d6112c
README
AnguseZhang Jun 24, 2019
0a09251
1
AnguseZhang Jun 24, 2019
59f1d62
README
AnguseZhang Jun 24, 2019
9c092e2
README
AnguseZhang Jun 24, 2019
a9e3ffc
README
AnguseZhang Jun 24, 2019
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465 changes: 400 additions & 65 deletions README.md
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23 changes: 23 additions & 0 deletions data/CH4.POSCAR.01x01x01/00.place_ele/INCAR
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PREC=A
ENCUT=400.000000
# ISYM=0
ALGO=fast
EDIFF=1.000000e-06
LREAL=T
NPAR=1
KPAR=1

NELMIN=4
ISIF=2
ISMEAR=0
SIGMA=0.05
IBRION=2

NSW=1000

LWAVE=F
LCHARG=F
PSTRESS=0

KSPACING=2
KGAMMA=F
13 changes: 13 additions & 0 deletions data/CH4.POSCAR.01x01x01/00.place_ele/POSCAR
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19 changes: 19 additions & 0 deletions data/CH4.POSCAR.01x01x01/00.place_ele/POSCAR.copied
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POSCAR file written by OVITO
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3,880 changes: 3,880 additions & 0 deletions data/CH4.POSCAR.01x01x01/00.place_ele/POTCAR
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Empty file added data/CH4.POSCAR.01x01x01/00.place_ele/sys-0004-0001/CHG
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19 changes: 19 additions & 0 deletions data/CH4.POSCAR.01x01x01/00.place_ele/sys-0004-0001/CONTCAR
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307 changes: 307 additions & 0 deletions data/CH4.POSCAR.01x01x01/00.place_ele/sys-0004-0001/DOSCAR
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