vasp
6.2.1
16May21 (build Apr 11 2022 11:03:26) complex parallel
Lin64
2025 10 12
08:48:17
No title
0
Normal
Normal (blocked Davidson)
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No title
F
normal
400.00000000
644.87300000
0.00001000
38
10
573
-1
-1
910.00000000
0
0
0
0
0.00000000
1
0.20000000
0.50000000
T
T
T
-0.00050000 -0.00050000 -0.00050000 -0.00050000 -0.00050000
-100
2
F
0
2
1
1
F
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1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
-1.00000000
F
0.00000000 0.00000000 1.00000000
F
0.00000000 0.00000000 0.00000000
F
F
F
60
-5
2
400.00000000
T
F
0.00000000
0.00000000
0.30000000
4
0.40000000
0.40000000
1.00000000
0.10000000
1.60000000
1.00000000
4
F
-45
100.00000000
1
1
5
F
F
0
1.00000000
-100.00000000 -100.00000000 -100.00000000
0.00000000
70
70
70
140
140
140
F
0
-1
0
2
0.00000000
-0.02000000
0
0.50000000
-3.00000000
1.00000000
0.00010000
0.00010000
1
1
256
16.00000000
2
0.00001000
0
0.77000000 0.32000000 0.73000000 0.75000000 0.72000000
301
10.00000000
-10.00000000
0.00000000
1
F
F
T
F
F
F
F
F
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3
4
-1
T
F
F
F
F
F
3
-1
F
12.01100000 1.00000000 16.00000000 14.00100000 18.99800000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.00000000 1.00000000 1.00000000 1.00000000 1.00000000
T
T
F
0
F
0
--
1
F
F
F
F
F
F
-1.00000000
0
0
0.00000000
0.00000000
0.00000000
1.00000000
1.00000000
1.00000000
1.00000000
1
1
1
F
F
F
0
0
F
0.00000000
0.00000000
0
F
-0.84910000
0.12340000
1.00000000
0.00000000
0
7.24373329
1.00000000
F
F
F
F
0
0.10000000
-1.00000000
0.00200000
-0.10000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
F
0.00000000 0.00000000 0.00000000
T
F
F
F
T
0
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000
F
F
F
F
T
0
-1 0 0 0
F
F
F
F
F
F
2
F
F
F
F
F
F
-2.00000000
-2.00000000
-1.00000000
F
-1
0.00000000
0
0
-1
-1
-1
60
1
3
4
0
-30.00000000
-30.00000000
-200.00000000
0
-0.10000000
F
F
F
F
F
F
F
1
1
1
2800
0
-1
-1
0.80000001
1.00000000
0.00000000
0.00000000 0.00000000 0.00000000
0.00000000
0.00000000
0.00000000
F
235
5
ion
element
atomtype
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
C 1
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
H 2
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
O 3
N 4
N 4
N 4
N 4
N 4
N 4
N 4
N 4
N 4
N 4
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
F 5
type
atomspertype
element
mass
valence
pseudopotential
110C 12.01100000 4.00000000 PAW_PBE C 08Apr2002
60H 1.00000000 1.00000000 PAW_PBE H 15Jun2001
25O 16.00000000 6.00000000 PAW_PBE O 08Apr2002
10N 14.00100000 5.00000000 PAW_PBE N 08Apr2002
30F 18.99800000 7.00000000 PAW_PBE F 08Apr2002
14.15662369 0.00000000 0.00000000
0.00000000 14.15662369 0.00000000
0.00000000 0.00000000 14.15662369
2837.12887302
0.07063831 0.00000000 0.00000000
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0.70777300 0.91952900 0.19821000
0.42286300 0.64977500 0.21477800
0.29315200 0.32198100 0.12329800
0.28329200 0.39621100 0.30886300
0.74369100 0.21718800 0.15021900
0.85420000 0.49964000 0.48033800
0.89927500 0.37524600 0.99081800
0.45362200 0.19020700 0.42231900
0.95066700 0.09305850 0.05902070
0.31841600 0.38792400 0.21455800
0.60370500 0.82141000 0.74152000
0.11835800 0.38982200 0.52074200
0.99098200 0.96897200 0.43422400
0.74366100 0.67115700 0.48361800
0.70434600 0.58499400 0.44228200
0.60175700 0.59056900 0.41642900
0.69741700 0.76721900 0.49483600
0.60492900 0.76638400 0.44165200
0.56061000 0.68230200 0.41103600
0.93466800 0.21953700 0.59141500
0.76223000 0.49815700 0.42812600
0.39356700 0.44159000 0.22695100
0.84180200 0.60755700 0.19825300
0.16500000 0.90307900 0.08815040
0.91524300 0.73030500 0.64896600
0.05632940 0.69853700 0.76252900
0.15735400 0.90924800 0.27653800
0.85191800 0.00864698 0.54537100
0.02768980 0.96642800 0.36229000
0.98500300 0.72330800 0.70987600
0.78631500 0.22232500 0.25375500
0.86429500 0.22527200 0.41965400
0.81227600 0.20277800 0.76794300
0.83512600 0.12972100 0.81919400
0.81996100 0.22396700 0.32621800
0.33211200 0.17381700 0.57427600
0.29706900 0.25369100 0.65150200
0.42136400 0.38379200 0.66904800
0.38713400 0.24661100 0.49266300
0.45170500 0.31324500 0.54636400
0.49299500 0.37560900 0.60290600
0.27794800 0.27912500 0.06008710
0.21846900 0.24297500 0.72616200
0.77065500 0.04678400 0.55138300
0.34212900 0.69182100 0.20544400
0.54514300 0.03994170 0.75056400
0.05223960 0.39008300 0.57987400
0.36486900 0.78461900 0.22207600
0.48152700 0.48855300 0.21841000
0.86577300 0.97756000 0.14840200
0.92273800 0.00199125 0.06492710
0.97722800 0.39001600 0.64641600
0.96356100 0.47183100 0.69715100
0.88391900 0.46424800 0.77026100
0.89873700 0.30829700 0.65189700
0.89975300 0.27664700 0.76186500
0.86945900 0.36451900 0.82242400
0.97015700 0.39835400 0.05790320
0.99473600 0.33007800 0.14669800
0.02916280 0.36173300 0.23355600
0.00772111 0.49203300 0.05763530
0.04110190 0.49325100 0.14054500
0.06655350 0.46264000 0.23583000
0.83422800 0.54040100 0.79690400
0.97523900 0.23023100 0.14351000
0.68042300 0.29547400 0.17463400
0.49741400 0.59540800 0.22119300
0.62261200 0.36178200 0.19109600
0.65217700 0.99319400 0.88883800
0.53816500 0.95431800 0.70957400
0.07616010 0.96085100 0.27284300
0.15044400 0.36096000 0.90489500
0.97968000 0.98801600 0.61933800
0.28445500 0.82429100 0.20294000
0.46549200 0.08163720 0.67915200
0.56017200 0.42431800 0.20413900
0.89527000 0.22324600 0.49377800
0.94065100 0.97134100 0.53114100
0.41136700 0.11835100 0.63613400
0.30271400 0.72535000 0.49576700
0.27608000 0.63599600 0.48984600
0.16672400 0.63196600 0.50476500
0.28281900 0.90104900 0.51836600
0.18244300 0.89111300 0.52849400
0.13790700 0.80231300 0.52352600
0.21066900 0.15475500 0.22902500
0.35132900 0.55575400 0.47929400
0.35799000 0.32331900 0.66548500
0.68231300 0.09556950 0.55738100
0.48446800 0.15860900 0.16063300
0.17967600 0.39101100 0.45515600
0.23391200 0.39420600 0.38331600
0.97859400 0.18530500 0.05382990
0.13649600 0.91538800 0.01541410
0.07388220 0.77205600 0.81569700
0.01271680 0.00339564 0.70217100
0.20552300 0.88371200 0.18911800
0.09881370 0.92808100 0.91532900
0.04637430 0.01683560 0.78510200
0.08188670 0.02220550 0.87253700
0.08577900 0.84763600 0.86371900
0.40936600 0.85517800 0.88231400
0.31976000 0.82694300 0.82555900
0.33954400 0.75201300 0.74957400
0.46337400 0.76258600 0.92568900
0.45874400 0.67624100 0.85813200
0.40757100 0.68653500 0.76317700
0.30649200 0.81284100 0.50505400
0.28361400 0.91856200 0.77033300
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