Skip to content

Update Readme and provide test case with methane. #6

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
amcadmus merged 14 commits into from
Jun 24, 2019
Merged

Update Readme and provide test case with methane. #6

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
14 commits
Select commit Hold shift + click to select a range
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
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
The table of contents is too big for display.
Diff view
Diff view
  •  
  •  
  •  
465 changes: 400 additions & 65 deletions README.md
View file
Open in desktop

Large diffs are not rendered by default.

23 changes: 23 additions & 0 deletions data/CH4.POSCAR.01x01x01/00.place_ele/INCAR
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,23 @@
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
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,13 @@
POSCAR file written by OVITO
1
10.0 0.0 0.0
0.0 10.0 0.0
0.0 0.0 10.0
H C
4 1
Cartesian
5.3815436 4.0686078 3.6057303
3.9453964 4.8032055 4.3846884
5.5209246 5.6545029 4.4270873
5.2818532 4.1641479 5.3918266
5.032506 4.6725517 4.4523235
19 changes: 19 additions & 0 deletions data/CH4.POSCAR.01x01x01/00.place_ele/POSCAR.copied
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,19 @@
POSCAR file written by OVITO
1.0000000000000000
10.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 10.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 10.0000000000000000
H C
4 1
Direct
0.5381543385532134 0.4068608007477559 0.3605730142093164
0.3945396557300829 0.4803205689390709 0.4384688400135213
0.5520924283424902 0.5654502852627673 0.4427087377775140
0.5281853047372259 0.4164147551778533 0.5391826568442692
0.5032505926369848 0.4672551598725561 0.4452323411553799

0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
3,880 changes: 3,880 additions & 0 deletions data/CH4.POSCAR.01x01x01/00.place_ele/POTCAR
View file
Open in desktop

Large diffs are not rendered by default.

Empty file added data/CH4.POSCAR.01x01x01/00.place_ele/sys-0004-0001/CHG
View file
Open in desktop
Empty file.
Empty file added data/CH4.POSCAR.01x01x01/00.place_ele/sys-0004-0001/CHGCAR
View file
Open in desktop
Empty file.
19 changes: 19 additions & 0 deletions data/CH4.POSCAR.01x01x01/00.place_ele/sys-0004-0001/CONTCAR
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,19 @@
POSCAR file written by OVITO
1.00000000000000
10.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 10.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 10.0000000000000000
H C
4 1
Direct
0.5365862213690922 0.4054148864034588 0.3598478120063903
0.3926107419717113 0.4826280037725887 0.4424481504667274
0.5563601204384033 0.5650325668522299 0.4430642977903368
0.5287288228876452 0.4143469060903319 0.5367025737920109
0.5019364733331428 0.4688792168813951 0.4441027759445306

0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
307 changes: 307 additions & 0 deletions data/CH4.POSCAR.01x01x01/00.place_ele/sys-0004-0001/DOSCAR
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -0,0 +1,307 @@
5 5 0 0
0.2000000E+03 0.1000000E-08 0.1000000E-08 0.1000000E-08 0.5000000E-15
1.000000000000000E-004
CAR
unknown system
1.93756790 -17.73113650 301 -8.81055953 1.00000000
-17.731 0.0000E+00 0.0000E+00
-17.666 0.0000E+00 0.0000E+00
-17.600 0.0000E+00 0.0000E+00
-17.534 0.0000E+00 0.0000E+00
-17.469 0.0000E+00 0.0000E+00
-17.403 0.0000E+00 0.0000E+00
-17.338 0.0000E+00 0.0000E+00
-17.272 0.0000E+00 0.0000E+00
-17.207 0.0000E+00 0.0000E+00
-17.141 0.0000E+00 0.0000E+00
-17.076 0.2363E-12 0.1549E-13
-17.010 0.1547E-07 0.1014E-08
-16.944 0.3674E-04 0.2410E-05
-16.879 0.3593E-02 0.2380E-03
-16.813 0.1925E-01 0.1500E-02
-16.748 0.7453E-02 0.1989E-02
-16.682 0.1744E-03 0.2000E-02
-16.617 0.1785E-06 0.2000E-02
-16.551 0.6783E-11 0.2000E-02
-16.485 0.6774E-17 0.2000E-02
-16.420 0.0000E+00 0.2000E-02
-16.354 0.0000E+00 0.2000E-02
-16.289 0.0000E+00 0.2000E-02
-16.223 0.0000E+00 0.2000E-02
-16.158 0.0000E+00 0.2000E-02
-16.092 0.0000E+00 0.2000E-02
-16.027 0.0000E+00 0.2000E-02
-15.961 0.0000E+00 0.2000E-02
-15.895 0.0000E+00 0.2000E-02
-15.830 0.0000E+00 0.2000E-02
-15.764 0.0000E+00 0.2000E-02
-15.699 0.0000E+00 0.2000E-02
-15.633 0.0000E+00 0.2000E-02
-15.568 0.0000E+00 0.2000E-02
-15.502 0.0000E+00 0.2000E-02
-15.436 0.0000E+00 0.2000E-02
-15.371 0.0000E+00 0.2000E-02
-15.305 0.0000E+00 0.2000E-02
-15.240 0.0000E+00 0.2000E-02
-15.174 0.0000E+00 0.2000E-02
-15.109 0.0000E+00 0.2000E-02
-15.043 0.0000E+00 0.2000E-02
-14.978 0.0000E+00 0.2000E-02
-14.912 0.0000E+00 0.2000E-02
-14.846 0.0000E+00 0.2000E-02
-14.781 0.0000E+00 0.2000E-02
-14.715 0.0000E+00 0.2000E-02
-14.650 0.0000E+00 0.2000E-02
-14.584 0.0000E+00 0.2000E-02
-14.519 0.0000E+00 0.2000E-02
-14.453 0.0000E+00 0.2000E-02
-14.387 0.0000E+00 0.2000E-02
-14.322 0.0000E+00 0.2000E-02
-14.256 0.0000E+00 0.2000E-02
-14.191 0.0000E+00 0.2000E-02
-14.125 0.0000E+00 0.2000E-02
-14.060 0.0000E+00 0.2000E-02
-13.994 0.0000E+00 0.2000E-02
-13.929 0.0000E+00 0.2000E-02
-13.863 0.0000E+00 0.2000E-02
-13.797 0.0000E+00 0.2000E-02
-13.732 0.0000E+00 0.2000E-02
-13.666 0.0000E+00 0.2000E-02
-13.601 0.0000E+00 0.2000E-02
-13.535 0.0000E+00 0.2000E-02
-13.470 0.0000E+00 0.2000E-02
-13.404 0.0000E+00 0.2000E-02
-13.338 0.0000E+00 0.2000E-02
-13.273 0.0000E+00 0.2000E-02
-13.207 0.0000E+00 0.2000E-02
-13.142 0.0000E+00 0.2000E-02
-13.076 0.0000E+00 0.2000E-02
-13.011 0.0000E+00 0.2000E-02
-12.945 0.0000E+00 0.2000E-02
-12.880 0.0000E+00 0.2000E-02
-12.814 0.0000E+00 0.2000E-02
-12.748 0.0000E+00 0.2000E-02
-12.683 0.0000E+00 0.2000E-02
-12.617 0.0000E+00 0.2000E-02
-12.552 0.0000E+00 0.2000E-02
-12.486 0.0000E+00 0.2000E-02
-12.421 0.0000E+00 0.2000E-02
-12.355 0.0000E+00 0.2000E-02
-12.289 0.0000E+00 0.2000E-02
-12.224 0.0000E+00 0.2000E-02
-12.158 0.0000E+00 0.2000E-02
-12.093 0.0000E+00 0.2000E-02
-12.027 0.0000E+00 0.2000E-02
-11.962 0.0000E+00 0.2000E-02
-11.896 0.0000E+00 0.2000E-02
-11.831 0.0000E+00 0.2000E-02
-11.765 0.0000E+00 0.2000E-02
-11.699 0.0000E+00 0.2000E-02
-11.634 0.0000E+00 0.2000E-02
-11.568 0.0000E+00 0.2000E-02
-11.503 0.0000E+00 0.2000E-02
-11.437 0.0000E+00 0.2000E-02
-11.372 0.0000E+00 0.2000E-02
-11.306 0.0000E+00 0.2000E-02
-11.240 0.0000E+00 0.2000E-02
-11.175 0.0000E+00 0.2000E-02
-11.109 0.0000E+00 0.2000E-02
-11.044 0.0000E+00 0.2000E-02
-10.978 0.0000E+00 0.2000E-02
-10.913 0.0000E+00 0.2000E-02
-10.847 0.0000E+00 0.2000E-02
-10.782 0.0000E+00 0.2000E-02
-10.716 0.0000E+00 0.2000E-02
-10.650 0.0000E+00 0.2000E-02
-10.585 0.0000E+00 0.2000E-02
-10.519 0.0000E+00 0.2000E-02
-10.454 0.0000E+00 0.2000E-02
-10.388 0.0000E+00 0.2000E-02
-10.323 0.0000E+00 0.2000E-02
-10.257 0.0000E+00 0.2000E-02
-10.191 0.0000E+00 0.2000E-02
-10.126 0.0000E+00 0.2000E-02
-10.060 0.0000E+00 0.2000E-02
-9.995 0.0000E+00 0.2000E-02
-9.929 0.0000E+00 0.2000E-02
-9.864 0.0000E+00 0.2000E-02
-9.798 0.0000E+00 0.2000E-02
-9.733 0.0000E+00 0.2000E-02
-9.667 0.4166E-15 0.2000E-02
-9.601 0.1313E-09 0.2000E-02
-9.536 0.1457E-05 0.2000E-02
-9.470 0.6182E-03 0.2041E-02
-9.405 0.1230E-01 0.2847E-02
-9.339 0.1706E-01 0.3966E-02
-9.274 0.1566E-01 0.4992E-02
-9.208 0.1438E-01 0.5935E-02
-9.142 0.1771E-02 0.6051E-02
-9.077 0.1334E-01 0.6926E-02
-9.011 0.1519E-01 0.7922E-02
-8.946 0.1189E-02 0.8000E-02
-8.880 0.4573E-05 0.8000E-02
-8.815 0.6872E-09 0.8000E-02
-8.749 0.3664E-14 0.8000E-02
-8.684 0.0000E+00 0.8000E-02
-8.618 0.0000E+00 0.8000E-02
-8.552 0.0000E+00 0.8000E-02
-8.487 0.0000E+00 0.8000E-02
-8.421 0.0000E+00 0.8000E-02
-8.356 0.0000E+00 0.8000E-02
-8.290 0.0000E+00 0.8000E-02
-8.225 0.0000E+00 0.8000E-02
-8.159 0.0000E+00 0.8000E-02
-8.093 0.0000E+00 0.8000E-02
-8.028 0.0000E+00 0.8000E-02
-7.962 0.0000E+00 0.8000E-02
-7.897 0.0000E+00 0.8000E-02
-7.831 0.0000E+00 0.8000E-02
-7.766 0.0000E+00 0.8000E-02
-7.700 0.0000E+00 0.8000E-02
-7.635 0.0000E+00 0.8000E-02
-7.569 0.0000E+00 0.8000E-02
-7.503 0.0000E+00 0.8000E-02
-7.438 0.0000E+00 0.8000E-02
-7.372 0.0000E+00 0.8000E-02
-7.307 0.0000E+00 0.8000E-02
-7.241 0.0000E+00 0.8000E-02
-7.176 0.0000E+00 0.8000E-02
-7.110 0.0000E+00 0.8000E-02
-7.044 0.0000E+00 0.8000E-02
-6.979 0.0000E+00 0.8000E-02
-6.913 0.0000E+00 0.8000E-02
-6.848 0.0000E+00 0.8000E-02
-6.782 0.0000E+00 0.8000E-02
-6.717 0.0000E+00 0.8000E-02
-6.651 0.0000E+00 0.8000E-02
-6.586 0.0000E+00 0.8000E-02
-6.520 0.0000E+00 0.8000E-02
-6.454 0.0000E+00 0.8000E-02
-6.389 0.0000E+00 0.8000E-02
-6.323 0.0000E+00 0.8000E-02
-6.258 0.0000E+00 0.8000E-02
-6.192 0.0000E+00 0.8000E-02
-6.127 0.0000E+00 0.8000E-02
-6.061 0.0000E+00 0.8000E-02
-5.995 0.0000E+00 0.8000E-02
-5.930 0.0000E+00 0.8000E-02
-5.864 0.0000E+00 0.8000E-02
-5.799 0.0000E+00 0.8000E-02
-5.733 0.0000E+00 0.8000E-02
-5.668 0.0000E+00 0.8000E-02
-5.602 0.0000E+00 0.8000E-02
-5.537 0.0000E+00 0.8000E-02
-5.471 0.0000E+00 0.8000E-02
-5.405 0.0000E+00 0.8000E-02
-5.340 0.0000E+00 0.8000E-02
-5.274 0.0000E+00 0.8000E-02
-5.209 0.0000E+00 0.8000E-02
-5.143 0.0000E+00 0.8000E-02
-5.078 0.0000E+00 0.8000E-02
-5.012 0.0000E+00 0.8000E-02
-4.946 0.0000E+00 0.8000E-02
-4.881 0.0000E+00 0.8000E-02
-4.815 0.0000E+00 0.8000E-02
-4.750 0.0000E+00 0.8000E-02
-4.684 0.0000E+00 0.8000E-02
-4.619 0.0000E+00 0.8000E-02
-4.553 0.0000E+00 0.8000E-02
-4.488 0.0000E+00 0.8000E-02
-4.422 0.0000E+00 0.8000E-02
-4.356 0.0000E+00 0.8000E-02
-4.291 0.0000E+00 0.8000E-02
-4.225 0.0000E+00 0.8000E-02
-4.160 0.0000E+00 0.8000E-02
-4.094 0.0000E+00 0.8000E-02
-4.029 0.0000E+00 0.8000E-02
-3.963 0.0000E+00 0.8000E-02
-3.897 0.0000E+00 0.8000E-02
-3.832 0.0000E+00 0.8000E-02
-3.766 0.0000E+00 0.8000E-02
-3.701 0.0000E+00 0.8000E-02
-3.635 0.0000E+00 0.8000E-02
-3.570 0.0000E+00 0.8000E-02
-3.504 0.0000E+00 0.8000E-02
-3.439 0.0000E+00 0.8000E-02
-3.373 0.0000E+00 0.8000E-02
-3.307 0.0000E+00 0.8000E-02
-3.242 0.0000E+00 0.8000E-02
-3.176 0.0000E+00 0.8000E-02
-3.111 0.0000E+00 0.8000E-02
-3.045 0.0000E+00 0.8000E-02
-2.980 0.0000E+00 0.8000E-02
-2.914 0.0000E+00 0.8000E-02
-2.848 0.0000E+00 0.8000E-02
-2.783 0.0000E+00 0.8000E-02
-2.717 0.0000E+00 0.8000E-02
-2.652 0.0000E+00 0.8000E-02
-2.586 0.0000E+00 0.8000E-02
-2.521 0.0000E+00 0.8000E-02
-2.455 0.0000E+00 0.8000E-02
-2.390 0.0000E+00 0.8000E-02
-2.324 0.0000E+00 0.8000E-02
-2.258 0.0000E+00 0.8000E-02
-2.193 0.0000E+00 0.8000E-02
-2.127 0.0000E+00 0.8000E-02
-2.062 0.0000E+00 0.8000E-02
-1.996 0.0000E+00 0.8000E-02
-1.931 0.0000E+00 0.8000E-02
-1.865 0.0000E+00 0.8000E-02
-1.799 0.0000E+00 0.8000E-02
-1.734 0.0000E+00 0.8000E-02
-1.668 0.0000E+00 0.8000E-02
-1.603 0.0000E+00 0.8000E-02
-1.537 0.0000E+00 0.8000E-02
-1.472 0.0000E+00 0.8000E-02
-1.406 0.0000E+00 0.8000E-02
-1.341 0.0000E+00 0.8000E-02
-1.275 0.0000E+00 0.8000E-02
-1.209 0.0000E+00 0.8000E-02
-1.144 0.0000E+00 0.8000E-02
-1.078 0.0000E+00 0.8000E-02
-1.013 0.0000E+00 0.8000E-02
-0.947 0.0000E+00 0.8000E-02
-0.882 0.0000E+00 0.8000E-02
-0.816 0.1101E-15 0.8000E-02
-0.750 0.4737E-10 0.8000E-02
-0.685 0.7124E-06 0.8000E-02
-0.619 0.4052E-03 0.8027E-02
-0.554 0.1053E-01 0.8717E-02
-0.488 0.1750E-01 0.9864E-02
-0.423 0.2059E-02 0.9999E-02
-0.357 0.1250E-04 0.1000E-01
-0.292 0.3033E-08 0.1000E-01
-0.226 0.2637E-13 0.1000E-01
-0.160 0.0000E+00 0.1000E-01
-0.095 0.0000E+00 0.1000E-01
-0.029 0.0000E+00 0.1000E-01
0.036 0.0000E+00 0.1000E-01
0.102 0.0000E+00 0.1000E-01
0.167 0.0000E+00 0.1000E-01
0.233 0.0000E+00 0.1000E-01
0.299 0.0000E+00 0.1000E-01
0.364 0.0000E+00 0.1000E-01
0.430 0.0000E+00 0.1000E-01
0.495 0.0000E+00 0.1000E-01
0.561 0.0000E+00 0.1000E-01
0.626 0.0000E+00 0.1000E-01
0.692 0.0000E+00 0.1000E-01
0.757 0.4999E-13 0.1000E-01
0.823 0.4941E-08 0.1000E-01
0.889 0.1813E-04 0.1000E-01
0.954 0.3037E-02 0.1020E-01
1.020 0.3631E-01 0.1258E-01
1.085 0.4621E-01 0.1561E-01
1.151 0.5892E-02 0.1600E-01
1.216 0.4882E-04 0.1600E-01
1.282 0.1821E-07 0.1600E-01
1.348 0.2590E-12 0.1600E-01
1.413 0.0000E+00 0.1600E-01
1.479 0.0000E+00 0.1600E-01
1.544 0.0000E+00 0.1600E-01
1.610 0.0000E+00 0.1600E-01
1.675 0.0000E+00 0.1600E-01
1.741 0.0000E+00 0.1600E-01
1.806 0.0000E+00 0.1600E-01
1.872 0.0000E+00 0.1600E-01
1.938 0.0000E+00 0.1600E-01
Loading