forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15327 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
parent
80fce623ec
commit
e6dc896b49
|
@ -0,0 +1 @@
|
|||
This directory contains an example for the QE-LAMMPS electrostatic coupling
|
|
@ -0,0 +1,233 @@
|
|||
LAMMPS data file for water
|
||||
|
||||
96 atoms
|
||||
62 bonds
|
||||
31 angles
|
||||
0 dihedrals
|
||||
0 impropers
|
||||
|
||||
2 atom types
|
||||
1 bond types
|
||||
1 angle types
|
||||
0 dihedral types
|
||||
0 improper types
|
||||
|
||||
0.0 9.865 xlo xhi
|
||||
0.0 9.865 ylo yhi
|
||||
0.0 9.865 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 15.9994
|
||||
2 1.008
|
||||
|
||||
Pair Coeffs
|
||||
|
||||
1 0.102 3.188
|
||||
2 0.000 0.000
|
||||
|
||||
Bond Coeffs
|
||||
|
||||
1 450 0.9572
|
||||
|
||||
Angle Coeffs
|
||||
|
||||
1 55.0 104.52
|
||||
|
||||
Atoms
|
||||
|
||||
1 0 1 -0.83400 -4.943157 4.999555 1.106073
|
||||
2 0 2 0.41700 -3.989383 5.319684 0.882671
|
||||
3 0 2 0.41700 -4.970859 4.118886 0.645414
|
||||
4 0 1 -0.83400 0.087651 3.997966 0.245184
|
||||
5 0 2 0.41700 -0.189448 3.238564 0.737637
|
||||
6 0 2 0.41700 0.340165 3.716546 -0.646859
|
||||
7 0 1 -0.83400 -1.476825 2.573003 3.969964
|
||||
8 0 2 0.41700 -2.476262 2.342909 3.971242
|
||||
9 0 2 0.41700 -1.177059 2.137822 4.797386
|
||||
10 0 1 -0.83400 -2.866718 -2.698567 -5.842805
|
||||
11 0 2 0.41700 -2.116039 -2.563955 -6.460863
|
||||
12 0 2 0.41700 -2.633035 -3.566300 -5.365619
|
||||
13 0 1 -0.83400 4.305354 0.916065 2.310797
|
||||
14 0 2 0.41700 4.681590 1.456886 1.564890
|
||||
15 0 2 0.41700 4.477897 -0.001266 2.162118
|
||||
16 0 1 -0.83400 3.140624 -2.958877 0.699556
|
||||
17 0 2 0.41700 2.416048 -3.267548 1.282072
|
||||
18 0 2 0.41700 3.733007 -3.780312 0.657627
|
||||
19 0 1 -0.83400 -2.702605 -5.503344 -2.185117
|
||||
20 0 2 0.41700 -2.503651 -6.454759 -1.864686
|
||||
21 0 2 0.41700 -2.445484 -4.875090 -1.412444
|
||||
22 0 1 -0.83400 -0.499359 1.396504 -3.109410
|
||||
23 0 2 0.41700 -0.051681 2.161550 -2.706675
|
||||
24 0 2 0.41700 -1.148357 1.125379 -2.447316
|
||||
25 0 1 0.00000 4.890520 4.325756 3.842052
|
||||
26 0 2 0.00000 3.893761 4.308535 3.950637
|
||||
27 0 2 0.00000 4.946166 4.514250 2.851741
|
||||
28 0 1 -0.83400 5.691644 1.713787 4.310484
|
||||
29 0 2 0.41700 5.228679 2.581555 4.361998
|
||||
30 0 2 0.41700 5.119255 1.176301 3.635805
|
||||
31 0 1 -0.83400 0.560959 0.041910 -5.382932
|
||||
32 0 2 0.41700 1.221529 -0.722558 -5.312134
|
||||
33 0 2 0.41700 -0.033504 0.016189 -4.590395
|
||||
34 0 1 -0.83400 -0.740775 1.579130 1.430754
|
||||
35 0 2 0.41700 0.200064 1.382700 1.565649
|
||||
36 0 2 0.41700 -0.918129 1.879209 2.375874
|
||||
37 0 1 -0.83400 3.602330 -0.138439 -3.581327
|
||||
38 0 2 0.41700 4.487536 -0.216376 -4.000513
|
||||
39 0 2 0.41700 3.049262 -0.796203 -4.061640
|
||||
40 0 1 -0.83400 -2.574131 1.816065 -0.773020
|
||||
41 0 2 0.41700 -1.984990 1.759512 0.021520
|
||||
42 0 2 0.41700 -2.623056 0.813950 -0.951715
|
||||
43 0 1 -0.83400 -0.681860 -2.105217 2.617966
|
||||
44 0 2 0.41700 0.075591 -2.677482 2.470155
|
||||
45 0 2 0.41700 -0.381447 -1.260528 3.119035
|
||||
46 0 1 -0.83400 0.877670 3.520059 -2.346170
|
||||
47 0 2 0.41700 0.962603 4.130609 -3.093700
|
||||
48 0 2 0.41700 1.694708 2.956694 -2.260009
|
||||
49 0 1 -0.83400 4.626681 -5.379887 -3.195904
|
||||
50 0 2 0.41700 5.384273 -5.281869 -2.664131
|
||||
51 0 2 0.41700 4.959718 -5.195755 -4.090586
|
||||
52 0 1 -0.83400 -2.975363 -0.549128 -4.157351
|
||||
53 0 2 0.41700 -3.005586 -1.347160 -4.749504
|
||||
54 0 2 0.41700 -3.484397 0.188753 -4.601707
|
||||
55 0 1 -0.83400 -1.784475 4.961314 -4.576682
|
||||
56 0 2 0.41700 -1.799259 4.090209 -5.083548
|
||||
57 0 2 0.41700 -2.115771 4.808141 -3.667451
|
||||
58 0 1 -0.83400 3.259544 2.452140 -2.230180
|
||||
59 0 2 0.41700 3.323170 1.530411 -2.542184
|
||||
60 0 2 0.41700 3.802574 3.049282 -2.844435
|
||||
61 0 1 -0.83400 1.201227 -3.873074 1.979232
|
||||
62 0 2 0.41700 0.666072 -4.403011 1.263244
|
||||
63 0 2 0.41700 1.518668 -4.606497 2.643697
|
||||
64 0 1 -0.83400 1.656255 1.671444 2.585800
|
||||
65 0 2 0.41700 2.558345 1.396868 2.334225
|
||||
66 0 2 0.41700 1.332188 1.089240 3.372965
|
||||
67 0 1 -0.83400 2.403906 -1.938370 -5.265845
|
||||
68 0 2 0.41700 2.088628 -2.761173 -4.852894
|
||||
69 0 2 0.41700 3.112550 -2.143084 -5.990367
|
||||
70 0 1 -0.83400 6.671015 -0.695457 -1.582148
|
||||
71 0 2 0.41700 5.710948 -0.796794 -1.184378
|
||||
72 0 2 0.41700 6.545527 -0.771012 -2.574381
|
||||
73 0 1 -0.83400 -5.424609 -1.825624 2.814190
|
||||
74 0 2 0.41700 -4.617447 -2.210882 3.171264
|
||||
75 0 2 0.41700 -5.776719 -2.412234 2.075929
|
||||
76 0 1 -0.83400 1.150487 -4.096740 5.844391
|
||||
77 0 2 0.41700 1.076286 -3.915393 6.837958
|
||||
78 0 2 0.41700 0.183470 -4.044319 5.594055
|
||||
79 0 1 -0.83400 2.061664 4.194185 3.777119
|
||||
80 0 2 0.41700 1.882571 3.326557 3.243961
|
||||
81 0 2 0.41700 1.683407 4.114458 4.646069
|
||||
82 0 1 -0.83400 -2.311755 -4.122312 0.194948
|
||||
83 0 2 0.41700 -1.444386 -4.631613 0.333538
|
||||
84 0 2 0.41700 -2.118545 -3.162947 0.233986
|
||||
85 0 1 -0.83400 1.118351 -3.252459 -1.395623
|
||||
86 0 2 0.41700 0.435993 -2.622296 -1.064746
|
||||
87 0 2 0.41700 1.972678 -3.141898 -0.956755
|
||||
88 0 1 -0.83400 4.038733 -0.963636 -0.898121
|
||||
89 0 2 0.41700 3.616635 -1.752805 -0.471089
|
||||
90 0 2 0.41700 3.665491 -0.726014 -1.803310
|
||||
91 0 1 -0.83400 -0.910973 -1.540333 -0.388194
|
||||
92 0 2 0.41700 -1.741083 -1.200928 -0.798897
|
||||
93 0 2 0.41700 -0.901836 -1.451834 0.541945
|
||||
94 0 1 -0.83400 4.850315 2.494782 0.151704
|
||||
95 0 2 0.41700 4.126910 2.456315 -0.566034
|
||||
96 0 2 0.41700 5.642328 2.128654 -0.307363
|
||||
|
||||
Bonds
|
||||
|
||||
1 1 1 2
|
||||
2 1 1 3
|
||||
3 1 4 5
|
||||
4 1 4 6
|
||||
5 1 7 8
|
||||
6 1 7 9
|
||||
7 1 10 11
|
||||
8 1 10 12
|
||||
9 1 13 14
|
||||
10 1 13 15
|
||||
11 1 16 17
|
||||
12 1 16 18
|
||||
13 1 19 20
|
||||
14 1 19 21
|
||||
15 1 22 23
|
||||
16 1 22 24
|
||||
17 1 28 29
|
||||
18 1 28 30
|
||||
19 1 31 32
|
||||
20 1 31 33
|
||||
21 1 34 35
|
||||
22 1 34 36
|
||||
23 1 37 38
|
||||
24 1 37 39
|
||||
25 1 40 41
|
||||
26 1 40 42
|
||||
27 1 43 44
|
||||
28 1 43 45
|
||||
29 1 46 47
|
||||
30 1 46 48
|
||||
31 1 49 50
|
||||
32 1 49 51
|
||||
33 1 52 53
|
||||
34 1 52 54
|
||||
35 1 55 56
|
||||
36 1 55 57
|
||||
37 1 58 59
|
||||
38 1 58 60
|
||||
39 1 61 62
|
||||
40 1 61 63
|
||||
41 1 64 65
|
||||
42 1 64 66
|
||||
43 1 67 68
|
||||
44 1 67 69
|
||||
45 1 70 71
|
||||
46 1 70 72
|
||||
47 1 73 74
|
||||
48 1 73 75
|
||||
49 1 76 77
|
||||
50 1 76 78
|
||||
51 1 79 80
|
||||
52 1 79 81
|
||||
53 1 82 83
|
||||
54 1 82 84
|
||||
55 1 85 86
|
||||
56 1 85 87
|
||||
57 1 88 89
|
||||
58 1 88 90
|
||||
59 1 91 92
|
||||
60 1 91 93
|
||||
61 1 94 95
|
||||
62 1 94 96
|
||||
|
||||
Angles
|
||||
|
||||
1 1 2 1 3
|
||||
2 1 5 4 6
|
||||
3 1 8 7 9
|
||||
4 1 11 10 12
|
||||
5 1 14 13 15
|
||||
6 1 17 16 18
|
||||
7 1 20 19 21
|
||||
8 1 23 22 24
|
||||
9 1 29 28 30
|
||||
10 1 32 31 33
|
||||
11 1 35 34 36
|
||||
12 1 38 37 39
|
||||
13 1 41 40 42
|
||||
14 1 44 43 45
|
||||
15 1 47 46 48
|
||||
16 1 50 49 51
|
||||
17 1 53 52 54
|
||||
18 1 56 55 57
|
||||
19 1 59 58 60
|
||||
20 1 62 61 63
|
||||
21 1 65 64 66
|
||||
22 1 68 67 69
|
||||
23 1 71 70 72
|
||||
24 1 74 73 75
|
||||
25 1 77 76 78
|
||||
26 1 80 79 81
|
||||
27 1 83 82 84
|
||||
28 1 86 85 87
|
||||
29 1 89 88 90
|
||||
30 1 92 91 93
|
||||
31 1 95 94 96
|
|
@ -0,0 +1,31 @@
|
|||
units real
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
atom_style full
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
pair_style lj/cut/coul/long 10.0
|
||||
pair_modify mix arithmetic
|
||||
kspace_style pppm 1e-4
|
||||
special_bonds amber
|
||||
|
||||
atom_modify sort 0 0
|
||||
|
||||
read_data data.water
|
||||
|
||||
timestep 1.
|
||||
|
||||
dump 1 all custom 1 dump.lammpstrj id element xu yu zu
|
||||
dump 2 all custom 1 dump.force id element fx fy fz
|
||||
dump 3 all xyz 1 dump.xyz
|
||||
dump_modify 1 element O H
|
||||
dump_modify 2 element O H
|
||||
|
||||
thermo_style multi
|
||||
thermo 1
|
||||
|
||||
group wat id 25:27
|
||||
|
||||
fix 1 wat qmmm
|
||||
|
||||
fix 2 all nvt temp 300.0 300.0 70.0
|
||||
fix 3 all shake 0.0001 20 0 b 1 a 1
|
|
@ -0,0 +1,33 @@
|
|||
LAMMPS data file for water
|
||||
|
||||
3 atoms
|
||||
0 bonds
|
||||
0 angles
|
||||
0 dihedrals
|
||||
0 impropers
|
||||
|
||||
2 atom types
|
||||
0 bond types
|
||||
0 angle types
|
||||
0 dihedral types
|
||||
0 improper types
|
||||
|
||||
0.0 9.865 xlo xhi
|
||||
0.0 9.865 ylo yhi
|
||||
0.0 9.865 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 15.9994
|
||||
2 1.008
|
||||
|
||||
Pair Coeffs
|
||||
|
||||
1 0.102 3.188
|
||||
2 0.000 0.000
|
||||
|
||||
Atoms
|
||||
|
||||
1 0 1 0.00000 4.890520 4.325756 3.842052
|
||||
2 0 2 0.00000 3.893761 4.308535 3.950637
|
||||
3 0 2 0.00000 4.946166 4.514250 2.851741
|
|
@ -0,0 +1,28 @@
|
|||
units real
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
atom_style full
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
pair_style lj/cut/coul/cut 10.0
|
||||
pair_modify mix arithmetic
|
||||
kspace_style none
|
||||
special_bonds amber
|
||||
|
||||
|
||||
atom_modify sort 0 0
|
||||
|
||||
read_data data.single_water
|
||||
|
||||
timestep 1.
|
||||
|
||||
|
||||
|
||||
dump 1 all xyz 1 dump.xyz
|
||||
|
||||
thermo_style multi
|
||||
thermo 1
|
||||
thermo_modify flush yes
|
||||
|
||||
|
||||
|
||||
fix 1 all qmmm
|
|
@ -0,0 +1,359 @@
|
|||
<PP_INFO>
|
||||
Generated using ld1 code
|
||||
Author: P. Giannozzi Generation date: 2001
|
||||
Info: Hydrogen BLYP 1s1 local VonBarth-Car
|
||||
0 The Pseudo was generated with a Non-Relativistic Calculation
|
||||
0.00000000000E+00 Local Potential cutoff radius
|
||||
nl pn l occ Rcut Rcut US E pseu
|
||||
1S 0 0 1.00 0.94000000000 0.00000000000 0.00000000000
|
||||
</PP_INFO>
|
||||
|
||||
|
||||
<PP_HEADER>
|
||||
0 Version Number
|
||||
H Element
|
||||
NC Norm - Conserving pseudopotential
|
||||
F Nonlinear Core Correction
|
||||
SLA LYP B88 BLYP BLYP Exchange-Correlation functional
|
||||
1.00000000000 Z valence
|
||||
0.00000000000 Total energy
|
||||
60.000000 240.00000 Suggested cutoff for wfc and rho
|
||||
-1 Max angular momentum component
|
||||
243 Number of points in mesh
|
||||
1 0 Number of Wavefunctions, Number of Projectors
|
||||
Wavefunctions nl l occ
|
||||
1S 0 1.00
|
||||
</PP_HEADER>
|
||||
|
||||
|
||||
<PP_MESH>
|
||||
<PP_R>
|
||||
3.35462627903E-04 3.52662164628E-04 3.70743540459E-04 3.89751968253E-04
|
||||
4.09734978980E-04 4.30742540576E-04 4.52827182887E-04 4.76044129022E-04
|
||||
5.00451433441E-04 5.26110127116E-04 5.53084370148E-04 5.81441612194E-04
|
||||
6.11252761130E-04 6.42592360356E-04 6.75538775194E-04 7.10174388843E-04
|
||||
7.46585808377E-04 7.84864081311E-04 8.25104923266E-04 8.67408957307E-04
|
||||
9.11881965555E-04 9.58635153694E-04 1.00778542905E-03 1.05945569291E-03
|
||||
1.11377514784E-03 1.17087962079E-03 1.23091190267E-03 1.29402210547E-03
|
||||
1.36036803755E-03 1.43011559831E-03 1.50343919298E-03 1.58052216874E-03
|
||||
1.66155727317E-03 1.74674713626E-03 1.83630477703E-03 1.93045413623E-03
|
||||
2.02943063630E-03 2.13348177004E-03 2.24286771949E-03 2.35786200649E-03
|
||||
2.47875217667E-03 2.60584051841E-03 2.73944481877E-03 2.87989915809E-03
|
||||
3.02755474538E-03 3.18278079651E-03 3.34596545747E-03 3.51751677491E-03
|
||||
3.69786371648E-03 3.88745724348E-03 4.08677143846E-03 4.29630469075E-03
|
||||
4.51658094261E-03 4.74815099941E-03 4.99159390691E-03 5.24751839918E-03
|
||||
5.51656442076E-03 5.79940472684E-03 6.09674656552E-03 6.40933344626E-03
|
||||
6.73794699909E-03 7.08340892905E-03 7.44658307092E-03 7.82837754923E-03
|
||||
8.22974704902E-03 8.65169520312E-03 9.09527710170E-03 9.56160193054E-03
|
||||
1.00518357446E-02 1.05672043839E-02 1.11089965382E-02 1.16785669704E-02
|
||||
1.22773399031E-02 1.29068125805E-02 1.35685590122E-02 1.42642339090E-02
|
||||
1.49955768205E-02 1.57644164849E-02 1.65726754018E-02 1.74223746395E-02
|
||||
1.83156388887E-02 1.92547017754E-02 2.02419114458E-02 2.12797364384E-02
|
||||
2.23707718562E-02 2.35177458560E-02 2.47235264703E-02 2.59911287788E-02
|
||||
2.73237224473E-02 2.87246396542E-02 3.01973834223E-02 3.17456363781E-02
|
||||
3.33732699603E-02 3.50843541008E-02 3.68831674012E-02 3.87742078317E-02
|
||||
4.07622039784E-02 4.28521268670E-02 4.50492023936E-02 4.73589243911E-02
|
||||
4.97870683679E-02 5.23397059484E-02 5.50232200564E-02 5.78443208748E-02
|
||||
6.08100626252E-02 6.39278612067E-02 6.72055127397E-02 7.06512130604E-02
|
||||
7.42735782143E-02 7.80816660012E-02 8.20849986239E-02 8.62935864994E-02
|
||||
9.07179532894E-02 9.53691622155E-02 1.00258843723E-01 1.05399224562E-01
|
||||
1.10803158362E-01 1.16484157773E-01 1.22456428253E-01 1.28734903588E-01
|
||||
1.35335283237E-01 1.42274071587E-01 1.49568619223E-01 1.57237166314E-01
|
||||
1.65298888222E-01 1.73773943450E-01 1.82683524053E-01 1.92049908621E-01
|
||||
2.01896517995E-01 2.12247973827E-01 2.23130160148E-01 2.34570288094E-01
|
||||
2.46596963942E-01 2.59240260646E-01 2.72531793034E-01 2.86504796860E-01
|
||||
3.01194211912E-01 3.16636769379E-01 3.32871083698E-01 3.49937749111E-01
|
||||
3.67879441171E-01 3.86741023455E-01 4.06569659741E-01 4.27414931949E-01
|
||||
4.49328964117E-01 4.72366552741E-01 4.96585303791E-01 5.22045776761E-01
|
||||
5.48811636094E-01 5.76949810380E-01 6.06530659713E-01 6.37628151622E-01
|
||||
6.70320046036E-01 7.04688089719E-01 7.40818220682E-01 7.78800783071E-01
|
||||
8.18730753078E-01 8.60707976425E-01 9.04837418036E-01 9.51229424501E-01
|
||||
1.00000000000E+00 1.05127109638E+00 1.10517091808E+00 1.16183424273E+00
|
||||
1.22140275816E+00 1.28402541669E+00 1.34985880758E+00 1.41906754859E+00
|
||||
1.49182469764E+00 1.56831218549E+00 1.64872127070E+00 1.73325301787E+00
|
||||
1.82211880039E+00 1.91554082901E+00 2.01375270747E+00 2.11700001661E+00
|
||||
2.22554092849E+00 2.33964685193E+00 2.45960311116E+00 2.58570965932E+00
|
||||
2.71828182846E+00 2.85765111806E+00 3.00416602395E+00 3.15819290969E+00
|
||||
3.32011692274E+00 3.49034295746E+00 3.66929666762E+00 3.85742553070E+00
|
||||
4.05519996684E+00 4.26311451517E+00 4.48168907034E+00 4.71147018259E+00
|
||||
4.95303242440E+00 5.20697982718E+00 5.47394739173E+00 5.75460267601E+00
|
||||
6.04964746441E+00 6.35981952260E+00 6.68589444228E+00 7.02868758059E+00
|
||||
7.38905609893E+00 7.76790110631E+00 8.16616991257E+00 8.58485839718E+00
|
||||
9.02501349943E+00 9.48773583636E+00 9.97418245481E+00 1.04855697247E+01
|
||||
1.10231763806E+01 1.15883467192E+01 1.21824939607E+01 1.28071037827E+01
|
||||
1.34637380350E+01 1.41540386454E+01 1.48797317249E+01 1.56426318842E+01
|
||||
1.64446467711E+01 1.72877818406E+01 1.81741453694E+01 1.91059537282E+01
|
||||
2.00855369232E+01 2.11153444225E+01 2.21979512814E+01 2.33360645809E+01
|
||||
2.45325301971E+01 2.57903399172E+01 2.71126389207E+01 2.85027336438E+01
|
||||
2.99641000474E+01 3.15003923087E+01 3.31154519587E+01 3.48133174876E+01
|
||||
3.65982344437E+01 3.84746660490E+01 4.04473043601E+01 4.25210820001E+01
|
||||
4.47011844933E+01 4.69930632316E+01 4.94024491055E+01 5.19353668348E+01
|
||||
5.45981500331E+01 5.73974570454E+01 6.03402875974E+01
|
||||
</PP_R>
|
||||
<PP_RAB>
|
||||
1.67731313951E-05 1.76331082314E-05 1.85371770230E-05 1.94875984126E-05
|
||||
2.04867489490E-05 2.15371270288E-05 2.26413591443E-05 2.38022064511E-05
|
||||
2.50225716720E-05 2.63055063558E-05 2.76542185074E-05 2.90720806097E-05
|
||||
3.05626380565E-05 3.21296180178E-05 3.37769387597E-05 3.55087194421E-05
|
||||
3.73292904188E-05 3.92432040655E-05 4.12552461633E-05 4.33704478654E-05
|
||||
4.55940982777E-05 4.79317576847E-05 5.03892714524E-05 5.29727846454E-05
|
||||
5.56887573922E-05 5.85439810396E-05 6.15455951337E-05 6.47011052733E-05
|
||||
6.80184018774E-05 7.15057799154E-05 7.51719596489E-05 7.90261084368E-05
|
||||
8.30778636587E-05 8.73373568131E-05 9.18152388514E-05 9.65227068114E-05
|
||||
1.01471531815E-04 1.06674088502E-04 1.12143385974E-04 1.17893100325E-04
|
||||
1.23937608833E-04 1.30292025920E-04 1.36972240938E-04 1.43994957904E-04
|
||||
1.51377737269E-04 1.59139039825E-04 1.67298272874E-04 1.75875838746E-04
|
||||
1.84893185824E-04 1.94372862174E-04 2.04338571923E-04 2.14815234538E-04
|
||||
2.25829047131E-04 2.37407549971E-04 2.49579695346E-04 2.62375919959E-04
|
||||
2.75828221038E-04 2.89970236342E-04 3.04837328276E-04 3.20466672313E-04
|
||||
3.36897349954E-04 3.54170446453E-04 3.72329153546E-04 3.91418877461E-04
|
||||
4.11487352451E-04 4.32584760156E-04 4.54763855085E-04 4.78080096527E-04
|
||||
5.02591787232E-04 5.28360219193E-04 5.55449826912E-04 5.83928348520E-04
|
||||
6.13866995153E-04 6.45340629024E-04 6.78427950610E-04 7.13211695450E-04
|
||||
7.49778841024E-04 7.88220824243E-04 8.28633770088E-04 8.71118731975E-04
|
||||
9.15781944437E-04 9.62735088769E-04 1.01209557229E-03 1.06398682192E-03
|
||||
1.11853859281E-03 1.17588729280E-03 1.23617632352E-03 1.29955643894E-03
|
||||
1.36618612236E-03 1.43623198271E-03 1.50986917112E-03 1.58728181890E-03
|
||||
1.66866349802E-03 1.75421770504E-03 1.84415837006E-03 1.93871039159E-03
|
||||
2.03811019892E-03 2.14260634335E-03 2.25246011968E-03 2.36794621956E-03
|
||||
2.48935341839E-03 2.61698529742E-03 2.75116100282E-03 2.89221604374E-03
|
||||
3.04050313126E-03 3.19639306034E-03 3.36027563699E-03 3.53256065302E-03
|
||||
3.71367891072E-03 3.90408330006E-03 4.10424993119E-03 4.31467932497E-03
|
||||
4.53589766447E-03 4.76845811078E-03 5.01294218614E-03 5.26996122809E-03
|
||||
5.54015791812E-03 5.82420788867E-03 6.12282141265E-03 6.43674517939E-03
|
||||
6.76676416183E-03 7.11370357933E-03 7.47843096113E-03 7.86185831568E-03
|
||||
8.26494441108E-03 8.68869717252E-03 9.13417620264E-03 9.60249543104E-03
|
||||
1.00948258997E-02 1.06123986913E-02 1.11565080074E-02 1.17285144047E-02
|
||||
1.23298481971E-02 1.29620130323E-02 1.36265896517E-02 1.43252398430E-02
|
||||
1.50597105956E-02 1.58318384690E-02 1.66435541849E-02 1.74968874556E-02
|
||||
1.83939720586E-02 1.93370511727E-02 2.03284829870E-02 2.13707465974E-02
|
||||
2.24664482059E-02 2.36183276371E-02 2.48292651896E-02 2.61022888381E-02
|
||||
2.74405818047E-02 2.88474905190E-02 3.03265329856E-02 3.18814075811E-02
|
||||
3.35160023018E-02 3.52344044859E-02 3.70409110341E-02 3.89400391536E-02
|
||||
4.09365376539E-02 4.30353988213E-02 4.52418709018E-02 4.75614712250E-02
|
||||
5.00000000000E-02 5.25635548188E-02 5.52585459038E-02 5.80917121364E-02
|
||||
6.10701379080E-02 6.42012708344E-02 6.74929403788E-02 7.09533774297E-02
|
||||
7.45912348821E-02 7.84156092745E-02 8.24360635350E-02 8.66626508934E-02
|
||||
9.11059400195E-02 9.57770414507E-02 1.00687635374E-01 1.05850000831E-01
|
||||
1.11277046425E-01 1.16982342596E-01 1.22980155558E-01 1.29285482966E-01
|
||||
1.35914091423E-01 1.42882555903E-01 1.50208301197E-01 1.57909645484E-01
|
||||
1.66005846137E-01 1.74517147873E-01 1.83464833381E-01 1.92871276535E-01
|
||||
2.02759998342E-01 2.13155725758E-01 2.24084453517E-01 2.35573509130E-01
|
||||
2.47651621220E-01 2.60348991359E-01 2.73697369586E-01 2.87730133800E-01
|
||||
3.02482373221E-01 3.17990976130E-01 3.34294722114E-01 3.51434379029E-01
|
||||
3.69452804947E-01 3.88395055315E-01 4.08308495628E-01 4.29242919859E-01
|
||||
4.51250674972E-01 4.74386791818E-01 4.98709122741E-01 5.24278486236E-01
|
||||
5.51158819032E-01 5.79417335961E-01 6.09124698035E-01 6.40355189133E-01
|
||||
6.73186901750E-01 7.07701932269E-01 7.43986586244E-01 7.82131594209E-01
|
||||
8.22232338555E-01 8.64389092028E-01 9.08707268472E-01 9.55297686412E-01
|
||||
1.00427684616E+00 1.05576722113E+00 1.10989756407E+00 1.16680322905E+00
|
||||
1.22662650986E+00 1.28951699586E+00 1.35563194603E+00 1.42513668219E+00
|
||||
1.49820500237E+00 1.57501961544E+00 1.65577259793E+00 1.74066587438E+00
|
||||
1.82991172218E+00 1.92373330245E+00 2.02236521800E+00 2.12605410000E+00
|
||||
2.23505922467E+00 2.34965316158E+00 2.47012245528E+00 2.59676834174E+00
|
||||
2.72990750166E+00 2.86987285227E+00 3.01701437987E+00
|
||||
</PP_RAB>
|
||||
</PP_MESH>
|
||||
|
||||
|
||||
<PP_LOCAL>
|
||||
-1.29502203134E+01 -1.29502191540E+01 -1.29502178727E+01 -1.29502164567E+01
|
||||
-1.29502148918E+01 -1.29502131622E+01 -1.29502112508E+01 -1.29502091384E+01
|
||||
-1.29502068037E+01 -1.29502042236E+01 -1.29502013721E+01 -1.29501982207E+01
|
||||
-1.29501947378E+01 -1.29501908887E+01 -1.29501866347E+01 -1.29501819334E+01
|
||||
-1.29501767376E+01 -1.29501709954E+01 -1.29501646492E+01 -1.29501576357E+01
|
||||
-1.29501498845E+01 -1.29501413181E+01 -1.29501318509E+01 -1.29501213879E+01
|
||||
-1.29501098246E+01 -1.29500970451E+01 -1.29500829217E+01 -1.29500673128E+01
|
||||
-1.29500500625E+01 -1.29500309979E+01 -1.29500099284E+01 -1.29499866430E+01
|
||||
-1.29499609087E+01 -1.29499324680E+01 -1.29499010363E+01 -1.29498662990E+01
|
||||
-1.29498279085E+01 -1.29497854807E+01 -1.29497385909E+01 -1.29496867700E+01
|
||||
-1.29496294994E+01 -1.29495662060E+01 -1.29494962565E+01 -1.29494189510E+01
|
||||
-1.29493335160E+01 -1.29492390967E+01 -1.29491347485E+01 -1.29490194272E+01
|
||||
-1.29488919793E+01 -1.29487511298E+01 -1.29485954696E+01 -1.29484234417E+01
|
||||
-1.29482333253E+01 -1.29480232191E+01 -1.29477910217E+01 -1.29475344110E+01
|
||||
-1.29472508210E+01 -1.29469374163E+01 -1.29465910636E+01 -1.29462083006E+01
|
||||
-1.29457853015E+01 -1.29453178389E+01 -1.29448012419E+01 -1.29442303494E+01
|
||||
-1.29435994587E+01 -1.29429022696E+01 -1.29421318211E+01 -1.29412804225E+01
|
||||
-1.29403395779E+01 -1.29392999013E+01 -1.29381510245E+01 -1.29368814947E+01
|
||||
-1.29354786613E+01 -1.29339285522E+01 -1.29322157359E+01 -1.29303231712E+01
|
||||
-1.29282320397E+01 -1.29259215635E+01 -1.29233688023E+01 -1.29205484316E+01
|
||||
-1.29174324984E+01 -1.29139901518E+01 -1.29101873480E+01 -1.29059865258E+01
|
||||
-1.29013462505E+01 -1.28962208231E+01 -1.28905598531E+01 -1.28843077895E+01
|
||||
-1.28774034090E+01 -1.28697792567E+01 -1.28613610360E+01 -1.28520669445E+01
|
||||
-1.28418069516E+01 -1.28304820153E+01 -1.28179832337E+01 -1.28041909295E+01
|
||||
-1.27889736633E+01 -1.27721871753E+01 -1.27536732542E+01 -1.27332585320E+01
|
||||
-1.27107532094E+01 -1.26859497130E+01 -1.26586212928E+01 -1.26285205697E+01
|
||||
-1.25953780471E+01 -1.25589006051E+01 -1.25187700054E+01 -1.24746414371E+01
|
||||
-1.24261421477E+01 -1.23728702118E+01 -1.23143935030E+01 -1.22502489484E+01
|
||||
-1.21799421643E+01 -1.21029475868E+01 -1.20187092362E+01 -1.19266422720E+01
|
||||
-1.18261355238E+01 -1.17165552057E+01 -1.15972500440E+01 -1.14675580712E+01
|
||||
-1.13268153534E+01 -1.11743669232E+01 -1.10095801853E+01 -1.08318610348E+01
|
||||
-1.06406728738E+01 -1.04355586311E+01 -1.02161657559E+01 -9.98227398156E+00
|
||||
-9.73382541510E+00 -9.47095620703E+00 -9.19402868810E+00 -8.90366243534E+00
|
||||
-8.60076226420E+00 -8.28654067225E+00 -7.96253183308E+00 -7.63059393158E+00
|
||||
-7.29289653649E+00 -6.95188993629E+00 -6.61025403537E+00 -6.27082562065E+00
|
||||
-5.93650462203E+00 -5.61014237438E+00 -5.29441769454E+00 -4.99170950135E+00
|
||||
-4.70397725346E+00 -4.43266204327E+00 -4.17862111392E+00 -3.94210632955E+00
|
||||
-3.72279252780E+00 -3.51985506085E+00 -3.33208818303E+00 -3.15804885046E+00
|
||||
-2.99620580369E+00 -2.84507305211E+00 -2.70331069015E+00 -2.56978360766E+00
|
||||
-2.44357804619E+00 -2.32398434484E+00 -2.21045921728E+00 -2.10258145004E+00
|
||||
-2.00001168621E+00 -1.90246190773E+00 -1.80967553048E+00 -1.72141608753E+00
|
||||
-1.63746152810E+00 -1.55760156909E+00 -1.48163644168E+00 -1.40937617946E+00
|
||||
-1.34064009207E+00 -1.27525630324E+00 -1.21306131943E+00 -1.15389962076E+00
|
||||
-1.09762327219E+00 -1.04409155352E+00 -9.93170607583E-01 -9.44733105482E-01
|
||||
-8.98657928234E-01 -8.54829863897E-01 -8.13139319481E-01 -7.73482046909E-01
|
||||
-7.35758882343E-01 -6.99875498222E-01 -6.65742167396E-01 -6.33273538758E-01
|
||||
-6.02388423824E-01 -5.73009593720E-01 -5.45063586068E-01 -5.18480521292E-01
|
||||
-4.93193927883E-01 -4.69140576188E-01 -4.46260320297E-01 -4.24495947653E-01
|
||||
-4.03793035989E-01 -3.84099817242E-01 -3.65367048105E-01 -3.47547886901E-01
|
||||
-3.30597776443E-01 -3.14474332627E-01 -2.99137238445E-01 -2.84548143173E-01
|
||||
-2.70670566473E-01 -2.57469807176E-01 -2.44912856506E-01 -2.32968315547E-01
|
||||
-2.21606316725E-01 -2.10798449124E-01 -2.00517687446E-01 -1.90738324431E-01
|
||||
-1.81435906579E-01 -1.72587172999E-01 -1.64169997248E-01 -1.56163332002E-01
|
||||
-1.48547156429E-01 -1.41302426121E-01 -1.34411025479E-01 -1.27855722413E-01
|
||||
-1.21620125250E-01 -1.15688641750E-01 -1.10046440113E-01 -1.04679411897E-01
|
||||
-9.95741367357E-02 -9.47178487823E-02 -9.00984047871E-02 -8.57042537341E-02
|
||||
-8.15244079567E-02 -7.75484156634E-02 -7.37663348025E-02 -7.01687082017E-02
|
||||
-6.67465399207E-02 -6.34912727561E-02 -6.03947668446E-02 -5.74492793085E-02
|
||||
-5.46474448946E-02 -5.19822575575E-02 -4.94470529407E-02 -4.70354917120E-02
|
||||
-4.47415437123E-02 -4.25594728768E-02 -4.04838228916E-02 -3.85094035508E-02
|
||||
-3.66312777775E-02 -3.48447492790E-02 -3.31453508035E-02
|
||||
</PP_LOCAL>
|
||||
|
||||
|
||||
<PP_NONLOCAL>
|
||||
<PP_DIJ>
|
||||
0 Number of nonzero Dij
|
||||
</PP_DIJ>
|
||||
</PP_NONLOCAL>
|
||||
|
||||
|
||||
<PP_PSWFC>
|
||||
1S 0 1.00 Wavefunction
|
||||
5.54554020000E-04 5.82986610000E-04 6.12876970000E-04 6.44299850000E-04
|
||||
6.77333810000E-04 7.12061460000E-04 7.48569630000E-04 7.86949610000E-04
|
||||
8.27297370000E-04 8.69713790000E-04 9.14304950000E-04 9.61182330000E-04
|
||||
1.01046320000E-03 1.06227070000E-03 1.11673440000E-03 1.17399050000E-03
|
||||
1.23418220000E-03 1.29745990000E-03 1.36398200000E-03 1.43391470000E-03
|
||||
1.50743280000E-03 1.58472030000E-03 1.66597040000E-03 1.75138620000E-03
|
||||
1.84118130000E-03 1.93558020000E-03 2.03481900000E-03 2.13914570000E-03
|
||||
2.24882130000E-03 2.36412000000E-03 2.48533000000E-03 2.61275440000E-03
|
||||
2.74671180000E-03 2.88753710000E-03 3.03558240000E-03 3.19121790000E-03
|
||||
3.35483260000E-03 3.52683560000E-03 3.70765680000E-03 3.89774840000E-03
|
||||
4.09758560000E-03 4.30766780000E-03 4.52852040000E-03 4.76069520000E-03
|
||||
5.00477270000E-03 5.26136290000E-03 5.53110720000E-03 5.81467960000E-03
|
||||
6.11278900000E-03 6.42618010000E-03 6.75563630000E-03 7.10198060000E-03
|
||||
7.46607830000E-03 7.84883910000E-03 8.25121910000E-03 8.67422330000E-03
|
||||
9.11890810000E-03 9.58638400000E-03 1.00778180000E-02 1.05944370000E-02
|
||||
1.11375300000E-02 1.17084530000E-02 1.23086300000E-02 1.29395580000E-02
|
||||
1.36028100000E-02 1.43000400000E-02 1.50329850000E-02 1.58034710000E-02
|
||||
1.66134160000E-02 1.74648340000E-02 1.83598420000E-02 1.93006640000E-02
|
||||
2.02896380000E-02 2.13292180000E-02 2.24219830000E-02 2.35706420000E-02
|
||||
2.47780370000E-02 2.60471570000E-02 2.73811360000E-02 2.87832650000E-02
|
||||
3.02570000000E-02 3.18059660000E-02 3.34339680000E-02 3.51449950000E-02
|
||||
3.69432330000E-02 3.88330700000E-02 4.08191070000E-02 4.29061640000E-02
|
||||
4.50992910000E-02 4.74037740000E-02 4.98251500000E-02 5.23692080000E-02
|
||||
5.50420040000E-02 5.78498660000E-02 6.07994020000E-02 6.38975110000E-02
|
||||
6.71513850000E-02 7.05685200000E-02 7.41567160000E-02 7.79240860000E-02
|
||||
8.18790540000E-02 8.60303540000E-02 9.03870340000E-02 9.49584450000E-02
|
||||
9.97542330000E-02 1.04784330000E-01 1.10058930000E-01 1.15588490000E-01
|
||||
1.21383660000E-01 1.27455290000E-01 1.33814360000E-01 1.40471940000E-01
|
||||
1.47439120000E-01 1.54726970000E-01 1.62346390000E-01 1.70308080000E-01
|
||||
1.78622390000E-01 1.87299190000E-01 1.96347740000E-01 2.05776530000E-01
|
||||
2.15593070000E-01 2.25803740000E-01 2.36413530000E-01 2.47425830000E-01
|
||||
2.58842200000E-01 2.70662090000E-01 2.82882590000E-01 2.95498170000E-01
|
||||
3.08500430000E-01 3.21877850000E-01 3.35615580000E-01 3.49695240000E-01
|
||||
3.64094790000E-01 3.78788420000E-01 3.93746540000E-01 4.08935770000E-01
|
||||
4.24319060000E-01 4.39855800000E-01 4.55502060000E-01 4.71210790000E-01
|
||||
4.86932060000E-01 5.02613270000E-01 5.18199320000E-01 5.33632720000E-01
|
||||
5.48853520000E-01 5.63799290000E-01 5.78404820000E-01 5.92601880000E-01
|
||||
6.06318930000E-01 6.19480840000E-01 6.32008720000E-01 6.43819960000E-01
|
||||
6.54828480000E-01 6.64945200000E-01 6.74078810000E-01 6.82136710000E-01
|
||||
6.89026140000E-01 6.94655460000E-01 6.98935480000E-01 7.01780810000E-01
|
||||
7.03111300000E-01 7.02853460000E-01 7.00941860000E-01 6.97320630000E-01
|
||||
6.91944810000E-01 6.84781770000E-01 6.75812530000E-01 6.65032940000E-01
|
||||
6.52454780000E-01 6.38106700000E-01 6.22034860000E-01 6.04303390000E-01
|
||||
5.84994590000E-01 5.64208700000E-01 5.42063470000E-01 5.18693210000E-01
|
||||
4.94247610000E-01 4.68890120000E-01 4.42796010000E-01 4.16150140000E-01
|
||||
3.89144520000E-01 3.61975730000E-01 3.34842310000E-01 3.07942100000E-01
|
||||
2.81469790000E-01 2.55614490000E-01 2.30557360000E-01 2.06469160000E-01
|
||||
1.83507430000E-01 1.61813170000E-01 1.41506930000E-01 1.22684590000E-01
|
||||
1.05413500000E-01 8.97300400000E-02 7.56391480000E-02 6.31161190000E-02
|
||||
5.21099970000E-02 4.25477380000E-02 3.43384900000E-02 2.73777710000E-02
|
||||
2.15515520000E-02 1.67402560000E-02 1.28225850000E-02 9.67903910000E-03
|
||||
7.19499650000E-03 5.26324060000E-03 3.78586650000E-03 2.67554730000E-03
|
||||
1.85616920000E-03 1.26293100000E-03 8.41861070000E-04 5.49141780000E-04
|
||||
3.50161980000E-04 2.18064220000E-04 1.32477710000E-04 7.84146230000E-05
|
||||
4.51617100000E-05 2.52728030000E-05 1.37215790000E-05 7.21649280000E-06
|
||||
3.67023340000E-06 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
</PP_PSWFC>
|
||||
|
||||
|
||||
<PP_RHOATOM>
|
||||
3.07530161098E-07 3.39873387439E-07 3.75618180356E-07 4.15122296710E-07
|
||||
4.58781090169E-07 5.07031522817E-07 5.60356490958E-07 6.19289688679E-07
|
||||
6.84420938409E-07 7.56402076516E-07 8.35953541595E-07 9.23871471504E-07
|
||||
1.02103587855E-06 1.12841904008E-06 1.24709572014E-06 1.37825369409E-06
|
||||
1.52320570280E-06 1.68340219211E-06 1.86044689632E-06 2.05611136688E-06
|
||||
2.27235364652E-06 2.51133842923E-06 2.77545737368E-06 3.06735362155E-06
|
||||
3.38994857947E-06 3.74647071063E-06 4.14048836276E-06 4.57594432583E-06
|
||||
5.05719723933E-06 5.58906337440E-06 6.17686520890E-06 6.82648555472E-06
|
||||
7.54442571226E-06 8.33787050388E-06 9.21476050719E-06 1.01838716853E-05
|
||||
1.12549017740E-05 1.24385693494E-05 1.37467189466E-05 1.51924425897E-05
|
||||
1.67902077493E-05 1.85560018752E-05 2.05074970132E-05 2.26642187873E-05
|
||||
2.50477497787E-05 2.76819395655E-05 3.05931468579E-05 3.38104988507E-05
|
||||
3.73661893585E-05 4.12957906776E-05 4.56386218179E-05 5.04381284428E-05
|
||||
5.57423251817E-05 6.16042752177E-05 6.80826166362E-05 7.52421498583E-05
|
||||
8.31544849362E-05 9.18987581955E-05 1.01562415641E-04 1.12242095347E-04
|
||||
1.24044574501E-04 1.37087871653E-04 1.51502372477E-04 1.67432161235E-04
|
||||
1.85036439896E-04 2.04491144002E-04 2.25990638010E-04 2.49749695648E-04
|
||||
2.76005591189E-04 3.05020426648E-04 3.37083798265E-04 3.72515630841E-04
|
||||
4.11669410171E-04 4.54935540492E-04 5.02745321652E-04 5.55575164292E-04
|
||||
6.13951117573E-04 6.78454387783E-04 7.49726608650E-04 8.28476344060E-04
|
||||
9.15486049000E-04 1.01161947319E-03 1.11783021623E-03 1.23517067355E-03
|
||||
1.36480246449E-03 1.50800732562E-03 1.66619949628E-03 1.84093890919E-03
|
||||
2.03394604870E-03 2.24711778944E-03 2.48254557252E-03 2.74253394655E-03
|
||||
3.02962220434E-03 3.34660699622E-03 3.69656728356E-03 4.08289191200E-03
|
||||
4.50930850742E-03 4.97991601499E-03 5.49921852790E-03 6.07216317894E-03
|
||||
6.70417948393E-03 7.40122180937E-03 8.16981591532E-03 9.01710627682E-03
|
||||
9.95090700142E-03 1.09797558135E-02 1.21129680727E-02 1.33606990205E-02
|
||||
1.47339929150E-02 1.62448509490E-02 1.79062829422E-02 1.97323659274E-02
|
||||
2.17382941064E-02 2.39404352454E-02 2.63563503460E-02 2.90048421133E-02
|
||||
3.19059582093E-02 3.50809865747E-02 3.85524350031E-02 4.23439802988E-02
|
||||
4.64803718320E-02 5.09873289980E-02 5.58913571671E-02 6.12195413512E-02
|
||||
6.69992845008E-02 7.32579669632E-02 8.00225597251E-02 8.73191684733E-02
|
||||
9.51725153102E-02 1.03605350321E-01 1.12637817539E-01 1.22286760879E-01
|
||||
1.32565016105E-01 1.43480667126E-01 1.55036337762E-01 1.67228463985E-01
|
||||
1.80046664679E-01 1.93473124794E-01 2.07482126664E-01 2.22039608612E-01
|
||||
2.37102831056E-01 2.52620099180E-01 2.68530535248E-01 2.84763879855E-01
|
||||
3.01240186416E-01 3.17869639405E-01 3.34552135799E-01 3.51176988180E-01
|
||||
3.67622644876E-01 3.83756511127E-01 3.99435022156E-01 4.14504140894E-01
|
||||
4.28800338219E-01 4.42152119003E-01 4.54382242091E-01 4.65310491130E-01
|
||||
4.74757021603E-01 4.82546208108E-01 4.88510805203E-01 4.92496305284E-01
|
||||
4.94365500188E-01 4.94002986234E-01 4.91319491100E-01 4.86256061024E-01
|
||||
4.78787620086E-01 4.68926072524E-01 4.56722575705E-01 4.42268811285E-01
|
||||
4.25697239945E-01 4.07180160585E-01 3.86927367055E-01 3.65182587165E-01
|
||||
3.42218670329E-01 3.18331457156E-01 2.93832805508E-01 2.69042646100E-01
|
||||
2.44280699991E-01 2.19857944634E-01 1.96068306472E-01 1.73180939022E-01
|
||||
1.51433457446E-01 1.31026429109E-01 1.12119372566E-01 9.48283369524E-02
|
||||
7.92252426826E-02 6.53387674980E-02 5.31566962502E-02 4.26295140311E-02
|
||||
3.36749768652E-02 2.61835019854E-02 2.00242112380E-02 1.50515086235E-02
|
||||
1.11120059822E-02 8.05148007840E-03 5.72128071017E-03 3.98364447762E-03
|
||||
2.71545178734E-03 1.81031000892E-03 1.17913189548E-03 7.49542344928E-04
|
||||
4.64469393609E-04 2.80236170946E-04 1.64418686082E-04 9.36837978993E-05
|
||||
5.17679746350E-05 2.77017016135E-05 1.43327851558E-05 7.15855335454E-06
|
||||
3.44536409903E-06 1.59499471076E-06 7.08730061182E-07 3.01556694542E-07
|
||||
1.22613412238E-07 4.75520040442E-08 1.75503436468E-08 6.14885310023E-09
|
||||
2.03958005012E-09 6.38714571477E-10 1.88281730253E-10 5.20777683325E-11
|
||||
1.34706132105E-11 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
</PP_RHOATOM>
|
File diff suppressed because it is too large
Load Diff
|
@ -0,0 +1,557 @@
|
|||
<PP_INFO>
|
||||
Generated using ld1 code (trou)
|
||||
Author: P. Giannozzi Generation date: 2001
|
||||
Info: Oxygen BLYP 2s2 2p4 l=1 local Martins-Troullier
|
||||
0 The Pseudo was generated with a Non-Relativistic Calculation
|
||||
0.00000000000E+00 Local Potential cutoff radius
|
||||
nl pn l occ Rcut Rcut US E pseu
|
||||
2S 0 0 2.00 1.31000000000 0.00000000000 0.00000000000
|
||||
2P 0 1 4.00 1.31000000000 0.00000000000 0.00000000000
|
||||
</PP_INFO>
|
||||
|
||||
|
||||
<PP_HEADER>
|
||||
0 Version Number
|
||||
O Element
|
||||
NC Norm - Conserving pseudopotential
|
||||
F Nonlinear Core Correction
|
||||
SLA LYP B88 BLYP BLYP Exchange-Correlation functional
|
||||
6.00000000000 Z valence
|
||||
0.00000000000 Total energy
|
||||
0.0000000 0.0000000 Suggested cutoff for wfc and rho
|
||||
0 Max angular momentum component
|
||||
285 Number of points in mesh
|
||||
2 1 Number of Wavefunctions, Number of Projectors
|
||||
Wavefunctions nl l occ
|
||||
2S 0 2.00
|
||||
2P 1 4.00
|
||||
</PP_HEADER>
|
||||
|
||||
|
||||
<PP_MESH>
|
||||
<PP_R>
|
||||
4.19328284878E-05 4.40827705785E-05 4.63429425574E-05 4.87189960316E-05
|
||||
5.12168723725E-05 5.38428175720E-05 5.66033978608E-05 5.95055161278E-05
|
||||
6.25564291801E-05 6.57637658895E-05 6.91355462685E-05 7.26802015242E-05
|
||||
7.64065951412E-05 8.03240450444E-05 8.44423468992E-05 8.87717986053E-05
|
||||
9.33232260471E-05 9.81080101639E-05 1.03138115408E-04 1.08426119663E-04
|
||||
1.13985245694E-04 1.19829394212E-04 1.25973178631E-04 1.32431961613E-04
|
||||
1.39221893481E-04 1.46359952599E-04 1.53863987834E-04 1.61752763183E-04
|
||||
1.70046004693E-04 1.78764449788E-04 1.87929899122E-04 1.97565271092E-04
|
||||
2.07694659147E-04 2.18343392033E-04 2.29538097129E-04 2.41306767028E-04
|
||||
2.53678829537E-04 2.66685221255E-04 2.80358464936E-04 2.94732750811E-04
|
||||
3.09844022083E-04 3.25730064801E-04 3.42430602346E-04 3.59987394761E-04
|
||||
3.78444343172E-04 3.97847599564E-04 4.18245682184E-04 4.39689596864E-04
|
||||
4.62232964560E-04 4.85932155435E-04 5.10846429808E-04 5.37038086344E-04
|
||||
5.64572617827E-04 5.93518874926E-04 6.23949238364E-04 6.55939799898E-04
|
||||
6.89570552595E-04 7.24925590855E-04 7.62093320689E-04 8.01166680782E-04
|
||||
8.42243374886E-04 8.85426116132E-04 9.30822883866E-04 9.78547193653E-04
|
||||
1.02871838113E-03 1.08146190039E-03 1.13690963771E-03 1.19520024132E-03
|
||||
1.25647946808E-03 1.32090054798E-03 1.38862456728E-03 1.45982087130E-03
|
||||
1.53466748788E-03 1.61335157256E-03 1.69606987653E-03 1.78302923862E-03
|
||||
1.87444710256E-03 1.97055206061E-03 2.07158442522E-03 2.17779682994E-03
|
||||
2.28945486109E-03 2.40683772192E-03 2.53023893073E-03 2.65996705480E-03
|
||||
2.79634648202E-03 2.93971823200E-03 3.09044080879E-03 3.24889109734E-03
|
||||
3.41546530591E-03 3.59057995678E-03 3.77467292779E-03 3.96820454726E-03
|
||||
4.17165874504E-03 4.38554426261E-03 4.61039592516E-03 4.84677597897E-03
|
||||
5.09527549730E-03 5.35651585838E-03 5.63115029919E-03 5.91986554889E-03
|
||||
6.22338354598E-03 6.54246324355E-03 6.87790250705E-03 7.23054010935E-03
|
||||
7.60125782815E-03 7.99098265084E-03 8.40068909247E-03 8.83140163255E-03
|
||||
9.28419727679E-03 9.76020825014E-03 1.02606248280E-02 1.07866983124E-02
|
||||
1.13397441612E-02 1.19211452769E-02 1.25323554654E-02 1.31749030702E-02
|
||||
1.38503947953E-02 1.45605197217E-02 1.53070535316E-02 1.60918629485E-02
|
||||
1.69169104046E-02 1.77842589483E-02 1.86960774028E-02 1.96546457892E-02
|
||||
2.06623610277E-02 2.17217429313E-02 2.28354405066E-02 2.40062385776E-02
|
||||
2.52370647493E-02 2.65309967283E-02 2.78912700186E-02 2.93212860117E-02
|
||||
3.08246204927E-02 3.24050325807E-02 3.40664741293E-02 3.58130996075E-02
|
||||
3.76492764890E-02 3.95795961724E-02 4.16088854623E-02 4.37422186389E-02
|
||||
4.59849301464E-02 4.83426279318E-02 5.08212074676E-02 5.34268664936E-02
|
||||
5.61661205147E-02 5.90458190926E-02 6.20731629739E-02 6.52557220951E-02
|
||||
6.86014545118E-02 7.21187262976E-02 7.58163324641E-02 7.97035189527E-02
|
||||
8.37900057545E-02 8.80860112148E-02 9.26022775852E-02 9.73500978839E-02
|
||||
1.02341344135E-01 1.07588497053E-01 1.13104677254E-01 1.18903678063E-01
|
||||
1.25000000000E-01 1.31408887047E-01 1.38146364759E-01 1.45229280341E-01
|
||||
1.52675344770E-01 1.60503177086E-01 1.68732350947E-01 1.77383443574E-01
|
||||
1.86478087205E-01 1.96039023186E-01 2.06090158838E-01 2.16656627233E-01
|
||||
2.27764850049E-01 2.39442603627E-01 2.51719088434E-01 2.64625002077E-01
|
||||
2.78192616062E-01 2.92455856491E-01 3.07450388895E-01 3.23213707414E-01
|
||||
3.39785228557E-01 3.57206389758E-01 3.75520752993E-01 3.94774113711E-01
|
||||
4.15014615342E-01 4.36292869683E-01 4.58662083452E-01 4.82178191337E-01
|
||||
5.06899995856E-01 5.32889314396E-01 5.60211133792E-01 5.88933772824E-01
|
||||
6.19129053049E-01 6.50872478397E-01 6.84243423966E-01 7.19325334501E-01
|
||||
7.56205933052E-01 7.94977440325E-01 8.35736805285E-01 8.78585947574E-01
|
||||
9.23632012366E-01 9.70987638288E-01 1.02077123907E+00 1.07310729965E+00
|
||||
1.12812668743E+00 1.18596697954E+00 1.24677280685E+00 1.31069621559E+00
|
||||
1.37789704758E+00 1.44854333990E+00 1.52281174509E+00 1.60088797283E+00
|
||||
1.68296725438E+00 1.76925483067E+00 1.85996646561E+00 1.95532898552E+00
|
||||
2.05558084639E+00 2.16097273007E+00 2.27176817118E+00 2.38824421603E+00
|
||||
2.51069211540E+00 2.63941805282E+00 2.77474391018E+00 2.91700807262E+00
|
||||
3.06656627464E+00 3.22379248965E+00 3.38907986508E+00 3.56284170547E+00
|
||||
3.74551250592E+00 3.93754903859E+00 4.13943149484E+00 4.35166468595E+00
|
||||
4.57477930546E+00 4.80933325613E+00 5.05591304501E+00 5.31513525001E+00
|
||||
5.58764806166E+00 5.87413290395E+00 6.17530613819E+00 6.49192085435E+00
|
||||
6.82476875414E+00 7.17468213068E+00 7.54253594967E+00 7.92925003727E+00
|
||||
8.33579138012E+00 8.76317654334E+00 9.21247421245E+00 9.68480786566E+00
|
||||
1.01813585831E+01 1.07033680003E+01 1.12521414126E+01 1.18290510394E+01
|
||||
1.24355394552E+01 1.30731231971E+01 1.37433965565E+01 1.44480355659E+01
|
||||
1.51888021898E+01 1.59675487308E+01 1.67862224606E+01 1.76468704902E+01
|
||||
1.85516448878E+01 1.95028080608E+01 2.05027384125E+01 2.15539362896E+01
|
||||
2.26590302344E+01 2.38207835573E+01 2.50421012468E+01 2.63260372333E+01
|
||||
2.76758020255E+01 2.90947707385E+01 3.05864915330E+01 3.21546944882E+01
|
||||
3.38033009283E+01 3.55364332280E+01 3.73584251209E+01 3.92738325357E+01
|
||||
4.12874449887E+01 4.34042975598E+01 4.56296834832E+01 4.79691673826E+01
|
||||
5.04285991866E+01 5.30141287556E+01 5.57322212603E+01 5.85896733478E+01
|
||||
6.15936301367E+01
|
||||
</PP_R>
|
||||
<PP_RAB>
|
||||
2.09664142439E-06 2.20413852893E-06 2.31714712787E-06 2.43594980158E-06
|
||||
2.56084361862E-06 2.69214087860E-06 2.83016989304E-06 2.97527580639E-06
|
||||
3.12782145900E-06 3.28818829448E-06 3.45677731342E-06 3.63401007621E-06
|
||||
3.82032975706E-06 4.01620225222E-06 4.22211734496E-06 4.43858993027E-06
|
||||
4.66616130235E-06 4.90540050819E-06 5.15690577041E-06 5.42130598317E-06
|
||||
5.69926228472E-06 5.99146971059E-06 6.29865893155E-06 6.62159808067E-06
|
||||
6.96109467403E-06 7.31799762994E-06 7.69319939171E-06 8.08763815916E-06
|
||||
8.50230023467E-06 8.93822248942E-06 9.39649495611E-06 9.87826355460E-06
|
||||
1.03847329573E-05 1.09171696016E-05 1.14769048564E-05 1.20653383514E-05
|
||||
1.26839414768E-05 1.33342610627E-05 1.40179232468E-05 1.47366375406E-05
|
||||
1.54922011042E-05 1.62865032401E-05 1.71215301173E-05 1.79993697381E-05
|
||||
1.89222171586E-05 1.98923799782E-05 2.09122841092E-05 2.19844798432E-05
|
||||
2.31116482280E-05 2.42966077717E-05 2.55423214904E-05 2.68519043172E-05
|
||||
2.82286308913E-05 2.96759437463E-05 3.11974619182E-05 3.27969899949E-05
|
||||
3.44785276298E-05 3.62462795428E-05 3.81046660345E-05 4.00583340391E-05
|
||||
4.21121687443E-05 4.42713058066E-05 4.65411441933E-05 4.89273596827E-05
|
||||
5.14359190564E-05 5.40730950195E-05 5.68454818856E-05 5.97600120659E-05
|
||||
6.28239734040E-05 6.60450273991E-05 6.94312283640E-05 7.29910435650E-05
|
||||
7.67333743942E-05 8.06675786280E-05 8.48034938263E-05 8.91514619312E-05
|
||||
9.37223551280E-05 9.85276030303E-05 1.03579221261E-04 1.08889841497E-04
|
||||
1.14472743055E-04 1.20341886096E-04 1.26511946536E-04 1.32998352740E-04
|
||||
1.39817324101E-04 1.46985911600E-04 1.54522040440E-04 1.62444554867E-04
|
||||
1.70773265296E-04 1.79528997839E-04 1.88733646389E-04 1.98410227363E-04
|
||||
2.08582937252E-04 2.19277213130E-04 2.30519796258E-04 2.42338798948E-04
|
||||
2.54763774865E-04 2.67825792919E-04 2.81557514960E-04 2.95993277445E-04
|
||||
3.11169177299E-04 3.27123162178E-04 3.43895125353E-04 3.61527005468E-04
|
||||
3.80062891408E-04 3.99549132542E-04 4.20034454623E-04 4.41570081628E-04
|
||||
4.64209863840E-04 4.88010412507E-04 5.13031241399E-04 5.39334915621E-04
|
||||
5.66987208059E-04 5.96057263847E-04 6.26617773268E-04 6.58745153512E-04
|
||||
6.92519739765E-04 7.28025986084E-04 7.65352676581E-04 8.04593147424E-04
|
||||
8.45845520229E-04 8.89212947416E-04 9.34803870141E-04 9.82732289460E-04
|
||||
1.03311805138E-03 1.08608714657E-03 1.14177202533E-03 1.20031192888E-03
|
||||
1.26185323747E-03 1.32654983642E-03 1.39456350093E-03 1.46606430059E-03
|
||||
1.54123102464E-03 1.62025162904E-03 1.70332370646E-03 1.79065498038E-03
|
||||
1.88246382445E-03 1.97897980862E-03 2.08044427311E-03 2.18711093194E-03
|
||||
2.29924650732E-03 2.41713139659E-03 2.54106037338E-03 2.67134332468E-03
|
||||
2.80830602573E-03 2.95229095463E-03 3.10365814870E-03 3.26278610476E-03
|
||||
3.43007272559E-03 3.60593631488E-03 3.79081662320E-03 3.98517594764E-03
|
||||
4.18950028772E-03 4.40430056074E-03 4.63011387926E-03 4.86750489420E-03
|
||||
5.11706720674E-03 5.37942485266E-03 5.65523386272E-03 5.94518390313E-03
|
||||
6.25000000000E-03 6.57044435235E-03 6.90731823797E-03 7.26146401705E-03
|
||||
7.63376723850E-03 8.02515885430E-03 8.43661754735E-03 8.86917217871E-03
|
||||
9.32390436026E-03 9.80195115931E-03 1.03045079419E-02 1.08328313617E-02
|
||||
1.13882425024E-02 1.19721301813E-02 1.25859544217E-02 1.32312501038E-02
|
||||
1.39096308031E-02 1.46227928245E-02 1.53725194447E-02 1.61606853707E-02
|
||||
1.69892614279E-02 1.78603194879E-02 1.87760376497E-02 1.97387056856E-02
|
||||
2.07507307671E-02 2.18146434841E-02 2.29331041726E-02 2.41089095669E-02
|
||||
2.53449997928E-02 2.66444657198E-02 2.80105566896E-02 2.94466886412E-02
|
||||
3.09564526525E-02 3.25436239199E-02 3.42121711983E-02 3.59662667250E-02
|
||||
3.78102966526E-02 3.97488720163E-02 4.17868402642E-02 4.39292973787E-02
|
||||
4.61816006183E-02 4.85493819144E-02 5.10385619535E-02 5.36553649824E-02
|
||||
5.64063343715E-02 5.92983489772E-02 6.23386403426E-02 6.55348107795E-02
|
||||
6.88948523790E-02 7.24271669951E-02 7.61405872544E-02 8.00443986416E-02
|
||||
8.41483627188E-02 8.84627415336E-02 9.29983232805E-02 9.77664492762E-02
|
||||
1.02779042319E-01 1.08048636504E-01 1.13588408559E-01 1.19412210801E-01
|
||||
1.25534605770E-01 1.31970902641E-01 1.38737195509E-01 1.45850403631E-01
|
||||
1.53328313732E-01 1.61189624482E-01 1.69453993254E-01 1.78142085274E-01
|
||||
1.87275625296E-01 1.96877451930E-01 2.06971574742E-01 2.17583234298E-01
|
||||
2.28738965273E-01 2.40466662806E-01 2.52795652250E-01 2.65756762500E-01
|
||||
2.79382403083E-01 2.93706645197E-01 3.08765306910E-01 3.24596042718E-01
|
||||
3.41238437707E-01 3.58734106534E-01 3.77126797484E-01 3.96462501863E-01
|
||||
4.16789569006E-01 4.38158827167E-01 4.60623710622E-01 4.84240393283E-01
|
||||
5.09067929156E-01 5.35168400014E-01 5.62607070628E-01 5.91452551968E-01
|
||||
6.21776972762E-01 6.53656159857E-01 6.87169827826E-01 7.22401778295E-01
|
||||
7.59440109492E-01 7.98377436538E-01 8.39311123031E-01 8.82343524509E-01
|
||||
9.27582244391E-01 9.75140403040E-01 1.02513692062E+00 1.07769681448E+00
|
||||
1.13295151172E+00 1.19103917787E+00 1.25210506234E+00 1.31630186167E+00
|
||||
1.38379010128E+00 1.45473853692E+00 1.52932457665E+00 1.60773472441E+00
|
||||
1.69016504641E+00 1.77682166140E+00 1.86792125604E+00 1.96369162679E+00
|
||||
2.06437224944E+00 2.17021487799E+00 2.28148417416E+00 2.39845836913E+00
|
||||
2.52142995933E+00 2.65070643778E+00 2.78661106302E+00 2.92948366739E+00
|
||||
3.07968150683E+00
|
||||
</PP_RAB>
|
||||
</PP_MESH>
|
||||
|
||||
|
||||
<PP_LOCAL>
|
||||
-3.67588380000E+01 -3.67588370000E+01 -3.67588360000E+01 -3.67588350000E+01
|
||||
-3.67588340000E+01 -3.67588330000E+01 -3.67588330000E+01 -3.67588320000E+01
|
||||
-3.67588310000E+01 -3.67588290000E+01 -3.67588280000E+01 -3.67588270000E+01
|
||||
-3.67588260000E+01 -3.67588240000E+01 -3.67588220000E+01 -3.67588200000E+01
|
||||
-3.67588170000E+01 -3.67588150000E+01 -3.67588130000E+01 -3.67588100000E+01
|
||||
-3.67588060000E+01 -3.67588030000E+01 -3.67587980000E+01 -3.67587940000E+01
|
||||
-3.67587890000E+01 -3.67587830000E+01 -3.67587770000E+01 -3.67587700000E+01
|
||||
-3.67587630000E+01 -3.67587550000E+01 -3.67587460000E+01 -3.67587360000E+01
|
||||
-3.67587240000E+01 -3.67587120000E+01 -3.67586980000E+01 -3.67586830000E+01
|
||||
-3.67586670000E+01 -3.67586480000E+01 -3.67586280000E+01 -3.67586060000E+01
|
||||
-3.67585810000E+01 -3.67585540000E+01 -3.67585230000E+01 -3.67584900000E+01
|
||||
-3.67584530000E+01 -3.67584120000E+01 -3.67583670000E+01 -3.67583170000E+01
|
||||
-3.67582620000E+01 -3.67582010000E+01 -3.67581340000E+01 -3.67580600000E+01
|
||||
-3.67579770000E+01 -3.67578870000E+01 -3.67577860000E+01 -3.67576750000E+01
|
||||
-3.67575530000E+01 -3.67574180000E+01 -3.67572680000E+01 -3.67571030000E+01
|
||||
-3.67569200000E+01 -3.67567190000E+01 -3.67564960000E+01 -3.67562500000E+01
|
||||
-3.67559780000E+01 -3.67556780000E+01 -3.67553470000E+01 -3.67549810000E+01
|
||||
-3.67545760000E+01 -3.67541300000E+01 -3.67536370000E+01 -3.67530930000E+01
|
||||
-3.67524920000E+01 -3.67518290000E+01 -3.67510970000E+01 -3.67502900000E+01
|
||||
-3.67493990000E+01 -3.67484160000E+01 -3.67473320000E+01 -3.67461370000E+01
|
||||
-3.67448190000E+01 -3.67433670000E+01 -3.67417670000E+01 -3.67400050000E+01
|
||||
-3.67380640000E+01 -3.67359270000E+01 -3.67335770000E+01 -3.67309910000E+01
|
||||
-3.67281490000E+01 -3.67250250000E+01 -3.67215940000E+01 -3.67178290000E+01
|
||||
-3.67136980000E+01 -3.67091710000E+01 -3.67042100000E+01 -3.66987810000E+01
|
||||
-3.66928430000E+01 -3.66863540000E+01 -3.66792690000E+01 -3.66715420000E+01
|
||||
-3.66631220000E+01 -3.66539570000E+01 -3.66439930000E+01 -3.66331720000E+01
|
||||
-3.66214350000E+01 -3.66087200000E+01 -3.65949630000E+01 -3.65800980000E+01
|
||||
-3.65640580000E+01 -3.65467740000E+01 -3.65281740000E+01 -3.65081870000E+01
|
||||
-3.64867400000E+01 -3.64637600000E+01 -3.64391740000E+01 -3.64129070000E+01
|
||||
-3.63848880000E+01 -3.63550440000E+01 -3.63233060000E+01 -3.62896070000E+01
|
||||
-3.62538820000E+01 -3.62160720000E+01 -3.61761210000E+01 -3.61339810000E+01
|
||||
-3.60896110000E+01 -3.60429780000E+01 -3.59940600000E+01 -3.59428440000E+01
|
||||
-3.58893310000E+01 -3.58335360000E+01 -3.57754880000E+01 -3.57152330000E+01
|
||||
-3.56528340000E+01 -3.55883720000E+01 -3.55219460000E+01 -3.54536750000E+01
|
||||
-3.53836960000E+01 -3.53121640000E+01 -3.52392510000E+01 -3.51651460000E+01
|
||||
-3.50900520000E+01 -3.50141800000E+01 -3.49377530000E+01 -3.48609970000E+01
|
||||
-3.47841390000E+01 -3.47074000000E+01 -3.46309940000E+01 -3.45551220000E+01
|
||||
-3.44799630000E+01 -3.44056740000E+01 -3.43323790000E+01 -3.42601690000E+01
|
||||
-3.41890970000E+01 -3.41191690000E+01 -3.40503430000E+01 -3.39825270000E+01
|
||||
-3.39155730000E+01 -3.38492750000E+01 -3.37833690000E+01 -3.37175270000E+01
|
||||
-3.36513590000E+01 -3.35844080000E+01 -3.35161520000E+01 -3.34459930000E+01
|
||||
-3.33732640000E+01 -3.32972140000E+01 -3.32170080000E+01 -3.31317140000E+01
|
||||
-3.30402960000E+01 -3.29415940000E+01 -3.28343100000E+01 -3.27169820000E+01
|
||||
-3.25879640000E+01 -3.24453860000E+01 -3.22871270000E+01 -3.21107680000E+01
|
||||
-3.19135570000E+01 -3.16923570000E+01 -3.14436120000E+01 -3.11633070000E+01
|
||||
-3.08469510000E+01 -3.04895760000E+01 -3.00857810000E+01 -2.96298530000E+01
|
||||
-2.91160310000E+01 -2.85390720000E+01 -2.78948570000E+01 -2.71794360000E+01
|
||||
-2.63865050000E+01 -2.55079930000E+01 -2.45381120000E+01 -2.34757280000E+01
|
||||
-2.23248600000E+01 -2.10951850000E+01 -1.98026800000E+01 -1.84700900000E+01
|
||||
-1.71269260000E+01 -1.58087610000E+01 -1.45555690000E+01 -1.34089160000E+01
|
||||
-1.24077730000E+01 -1.15827430000E+01 -1.09484550000E+01 -1.04942540000E+01
|
||||
-1.01747900000E+01 -9.90643530000E+00 -9.58479250000E+00 -9.15548380000E+00
|
||||
-8.70892150000E+00 -8.28418210000E+00 -7.88015830000E+00 -7.49583850000E+00
|
||||
-7.13026220000E+00 -6.78251520000E+00 -6.45172800000E+00 -6.13707340000E+00
|
||||
-5.83776480000E+00 -5.55305370000E+00 -5.28222810000E+00 -5.02461080000E+00
|
||||
-4.77955760000E+00 -4.54645580000E+00 -4.32472260000E+00 -4.11380340000E+00
|
||||
-3.91317080000E+00 -3.72232320000E+00 -3.54078340000E+00 -3.36809730000E+00
|
||||
-3.20383330000E+00 -3.04758050000E+00 -2.89894820000E+00 -2.75756490000E+00
|
||||
-2.62307680000E+00 -2.49514790000E+00 -2.37345810000E+00 -2.25770320000E+00
|
||||
-2.14759370000E+00 -2.04285430000E+00 -1.94322310000E+00 -1.84845100000E+00
|
||||
-1.75830100000E+00 -1.67254760000E+00 -1.59097650000E+00 -1.51338370000E+00
|
||||
-1.43957510000E+00 -1.36936620000E+00 -1.30258140000E+00 -1.23905380000E+00
|
||||
-1.17862440000E+00 -1.12114220000E+00 -1.06646350000E+00 -1.01445140000E+00
|
||||
-9.64976040000E-01 -9.17913610000E-01 -8.73146430000E-01 -8.30562580000E-01
|
||||
-7.90055560000E-01 -7.51524100000E-01 -7.14871840000E-01 -6.80007120000E-01
|
||||
-6.46842790000E-01 -6.15295890000E-01 -5.85287560000E-01 -5.56742750000E-01
|
||||
-5.29590080000E-01 -5.03761670000E-01 -4.79192920000E-01 -4.55822410000E-01
|
||||
-4.33591690000E-01 -4.12445170000E-01 -3.92329980000E-01 -3.73195820000E-01
|
||||
-3.54994850000E-01 -3.37681550000E-01 -3.21212620000E-01 -3.05546900000E-01
|
||||
-2.90645200000E-01 -2.76470270000E-01 -2.62986650000E-01 -2.50160640000E-01
|
||||
-2.37960160000E-01 -2.26354710000E-01 -2.15315260000E-01 -2.04814210000E-01
|
||||
-1.94825300000E-01
|
||||
</PP_LOCAL>
|
||||
|
||||
|
||||
<PP_NONLOCAL>
|
||||
<PP_BETA>
|
||||
1 0 Beta L
|
||||
249
|
||||
1.10358162536E-03 1.16016347574E-03 1.21964639409E-03 1.28217900311E-03
|
||||
1.34791764930E-03 1.41702685860E-03 1.48967947215E-03 1.56605697509E-03
|
||||
1.64635043345E-03 1.73076052636E-03 1.81949850944E-03 1.91278633478E-03
|
||||
2.01085700561E-03 2.11395572002E-03 2.22234065999E-03 2.33628246766E-03
|
||||
2.45606612693E-03 2.58199130945E-03 2.71437302153E-03 2.85354190182E-03
|
||||
2.99984605971E-03 3.15365142096E-03 3.31534242066E-03 3.48532382405E-03
|
||||
3.66402019990E-03 3.85187864599E-03 4.04936861741E-03 4.25698389078E-03
|
||||
4.47524445882E-03 4.70469512332E-03 4.94591001721E-03 5.19949217588E-03
|
||||
5.46607548686E-03 5.74632764718E-03 6.04094776690E-03 6.35067376897E-03
|
||||
6.67628006678E-03 7.01857987576E-03 7.37843059506E-03 7.75673077290E-03
|
||||
8.15442684876E-03 8.57251325384E-03 9.01203486764E-03 9.47409222559E-03
|
||||
9.95983934941E-03 1.04704912307E-02 1.10073246699E-02 1.15716822501E-02
|
||||
1.21649750850E-02 1.27886866675E-02 1.34443765338E-02 1.41336844786E-02
|
||||
1.48583330420E-02 1.56201366944E-02 1.64209981262E-02 1.72629196281E-02
|
||||
1.81480092448E-02 1.90784771121E-02 2.00566514748E-02 2.10849780069E-02
|
||||
2.21660263243E-02 2.33025028126E-02 2.44972476926E-02 2.57532489491E-02
|
||||
2.70736439670E-02 2.84617375697E-02 2.99210041720E-02 3.14550851903E-02
|
||||
3.30678192039E-02 3.47632428569E-02 3.65455908567E-02 3.84193213499E-02
|
||||
4.03891197254E-02 4.24599132460E-02 4.46368741096E-02 4.69254554497E-02
|
||||
4.93313706407E-02 5.18606396458E-02 5.45195878320E-02 5.73148593995E-02
|
||||
6.02534452447E-02 6.33427012335E-02 6.65903428040E-02 7.00044925089E-02
|
||||
7.35936873945E-02 7.73668982229E-02 8.13335725722E-02 8.55036146021E-02
|
||||
8.98874565947E-02 9.44960598316E-02 9.93409408804E-02 1.04434231685E-01
|
||||
1.09788643179E-01 1.15417586110E-01 1.21335112202E-01 1.27556040097E-01
|
||||
1.34095904980E-01 1.40971063777E-01 1.48198706021E-01 1.55796902616E-01
|
||||
1.63784647987E-01 1.72181911384E-01 1.81009686354E-01 1.90290037162E-01
|
||||
2.00046163620E-01 2.10302474110E-01 2.21084585267E-01 2.32419451359E-01
|
||||
2.44335419265E-01 2.56862246791E-01 2.70031249266E-01 2.83875339017E-01
|
||||
2.98429125232E-01 3.13728979275E-01 3.29813127364E-01 3.46721697362E-01
|
||||
3.64497035956E-01 3.83183445492E-01 4.02827692777E-01 4.23478769046E-01
|
||||
4.45188257948E-01 4.68010397466E-01 4.92002110624E-01 5.17223265041E-01
|
||||
5.43736882540E-01 5.71609021748E-01 6.00909243568E-01 6.31710616591E-01
|
||||
6.64089837701E-01 6.98127680260E-01 7.33908835644E-01 7.71522444278E-01
|
||||
8.11062053238E-01 8.52625970791E-01 8.96317509821E-01 9.42245185740E-01
|
||||
9.90522922792E-01 1.04127031327E+00 1.09461297084E+00 1.15068288914E+00
|
||||
1.20961846799E+00 1.27156487728E+00 1.33667443376E+00 1.40510710807E+00
|
||||
1.47703015415E+00 1.55261919249E+00 1.63205787503E+00 1.71553861746E+00
|
||||
1.80326245593E+00 1.89543964655E+00 1.99228897445E+00 2.09403935036E+00
|
||||
2.20092835217E+00 2.31320279873E+00 2.43111887488E+00 2.55494025075E+00
|
||||
2.68493920591E+00 2.82139427456E+00 2.96458972200E+00 3.11481250156E+00
|
||||
3.27235088945E+00 3.43749014414E+00 3.61050896987E+00 3.79167215187E+00
|
||||
3.98122544089E+00 4.17938372221E+00 4.38632119926E+00 4.60215421757E+00
|
||||
4.82692568077E+00 5.06057716643E+00 5.30292380423E+00 5.55361574692E+00
|
||||
5.81209591237E+00 6.07754525255E+00 6.34881940060E+00 6.62437022076E+00
|
||||
6.90215712228E+00 7.17953816729E+00 7.45315321964E+00 7.71878544435E+00
|
||||
7.97121934823E+00 8.20408655843E+00 8.40972338662E+00 8.57904651292E+00
|
||||
8.70147550840E+00 8.76493516829E+00 8.75598698172E+00 8.66014089287E+00
|
||||
8.46243081667E+00 8.14832562617E+00 7.70505724398E+00 7.12342981311E+00
|
||||
6.40011023444E+00 5.54033159777E+00 4.56075030291E+00 3.49204216119E+00
|
||||
2.38051693943E+00 1.28782476481E+00 2.87672591096E-01 -5.41417179081E-01
|
||||
-1.12776869466E+00 -1.42204642662E+00 -1.41449982940E+00 -1.14983273514E+00
|
||||
-7.33204895726E-01 -3.17504350900E-01 -5.65955904724E-02 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00
|
||||
</PP_BETA>
|
||||
<PP_DIJ>
|
||||
1 Number of nonzero Dij
|
||||
1 1 4.50662283680E-01
|
||||
</PP_DIJ>
|
||||
</PP_NONLOCAL>
|
||||
|
||||
|
||||
<PP_PSWFC>
|
||||
2S 0 2.00 Wavefunction
|
||||
6.02267680000E-05 6.33146610000E-05 6.65608730000E-05 6.99735220000E-05
|
||||
7.35611410000E-05 7.73327010000E-05 8.12976340000E-05 8.54658530000E-05
|
||||
8.98477810000E-05 9.44543750000E-05 9.92971540000E-05 1.04388230000E-04
|
||||
1.09740330000E-04 1.15366830000E-04 1.21281820000E-04 1.27500070000E-04
|
||||
1.34037140000E-04 1.40909370000E-04 1.48133950000E-04 1.55728940000E-04
|
||||
1.63713330000E-04 1.72107090000E-04 1.80931210000E-04 1.90207750000E-04
|
||||
1.99959910000E-04 2.10212080000E-04 2.20989880000E-04 2.32320270000E-04
|
||||
2.44231590000E-04 2.56753610000E-04 2.69917650000E-04 2.83756620000E-04
|
||||
2.98305130000E-04 3.13599570000E-04 3.29678160000E-04 3.46581120000E-04
|
||||
3.64350710000E-04 3.83031370000E-04 4.02669810000E-04 4.23315130000E-04
|
||||
4.45018960000E-04 4.67835570000E-04 4.91822010000E-04 5.17038260000E-04
|
||||
5.43547380000E-04 5.71415650000E-04 6.00712750000E-04 6.31511950000E-04
|
||||
6.63890260000E-04 6.97928640000E-04 7.33712200000E-04 7.71330430000E-04
|
||||
8.10877380000E-04 8.52451940000E-04 8.96158080000E-04 9.42105080000E-04
|
||||
9.90407830000E-04 1.04118710000E-03 1.09456990000E-03 1.15068970000E-03
|
||||
1.20968680000E-03 1.27170870000E-03 1.33691060000E-03 1.40545550000E-03
|
||||
1.47751470000E-03 1.55326840000E-03 1.63290620000E-03 1.71662700000E-03
|
||||
1.80464030000E-03 1.89716610000E-03 1.99443580000E-03 2.09669260000E-03
|
||||
2.20419220000E-03 2.31720350000E-03 2.43600890000E-03 2.56090560000E-03
|
||||
2.69220580000E-03 2.83023790000E-03 2.97534710000E-03 3.12789600000E-03
|
||||
3.28826630000E-03 3.45685890000E-03 3.63409540000E-03 3.82041890000E-03
|
||||
4.01629530000E-03 4.22221440000E-03 4.43869110000E-03 4.66626660000E-03
|
||||
4.90551000000E-03 5.15701950000E-03 5.42142390000E-03 5.69938440000E-03
|
||||
5.99159590000E-03 6.29878900000E-03 6.62173190000E-03 6.96123190000E-03
|
||||
7.31813790000E-03 7.69334220000E-03 8.08778290000E-03 8.50244620000E-03
|
||||
8.93836870000E-03 9.39664020000E-03 9.87840640000E-03 1.03848720000E-02
|
||||
1.09173020000E-02 1.14770290000E-02 1.20654510000E-02 1.26840390000E-02
|
||||
1.33343400000E-02 1.40179780000E-02 1.47366620000E-02 1.54921890000E-02
|
||||
1.62864470000E-02 1.71214200000E-02 1.79991950000E-02 1.89219640000E-02
|
||||
1.98920340000E-02 2.09118270000E-02 2.19838920000E-02 2.31109050000E-02
|
||||
2.42956800000E-02 2.55411770000E-02 2.68505040000E-02 2.82269300000E-02
|
||||
2.96738900000E-02 3.11949940000E-02 3.27940370000E-02 3.44750070000E-02
|
||||
3.62420940000E-02 3.80997030000E-02 4.00524630000E-02 4.21052380000E-02
|
||||
4.42631370000E-02 4.65315320000E-02 4.89160640000E-02 5.14226610000E-02
|
||||
5.40575500000E-02 5.68272720000E-02 5.97386990000E-02 6.27990470000E-02
|
||||
6.60158940000E-02 6.93971990000E-02 7.29513170000E-02 7.66870190000E-02
|
||||
8.06135100000E-02 8.47404550000E-02 8.90779890000E-02 9.36367480000E-02
|
||||
9.84278860000E-02 1.03463100000E-01 1.08754640000E-01 1.14315370000E-01
|
||||
1.20158730000E-01 1.26298820000E-01 1.32750400000E-01 1.39528880000E-01
|
||||
1.46650410000E-01 1.54131840000E-01 1.61990790000E-01 1.70245620000E-01
|
||||
1.78915480000E-01 1.88020330000E-01 1.97580920000E-01 2.07618810000E-01
|
||||
2.18156380000E-01 2.29216800000E-01 2.40824030000E-01 2.53002780000E-01
|
||||
2.65778490000E-01 2.79177210000E-01 2.93225590000E-01 3.07950710000E-01
|
||||
3.23379970000E-01 3.39540870000E-01 3.56460790000E-01 3.74166650000E-01
|
||||
3.92684510000E-01 4.12039050000E-01 4.32252910000E-01 4.53345810000E-01
|
||||
4.75333480000E-01 4.98226230000E-01 5.22027160000E-01 5.46729890000E-01
|
||||
5.72315600000E-01 5.98749330000E-01 6.25975370000E-01 6.53911440000E-01
|
||||
6.82441550000E-01 7.11407500000E-01 7.40598790000E-01 7.69741280000E-01
|
||||
7.98484980000E-01 8.26392070000E-01 8.52926910000E-01 8.77450660000E-01
|
||||
8.99224470000E-01 9.17425960000E-01 9.31184180000E-01 9.39637380000E-01
|
||||
9.42014700000E-01 9.37736480000E-01 9.26518360000E-01 9.08453110000E-01
|
||||
8.84034430000E-01 8.54087880000E-01 8.19594030000E-01 7.81449590000E-01
|
||||
7.40339420000E-01 6.96867730000E-01 6.51645620000E-01 6.05283930000E-01
|
||||
5.58381280000E-01 5.11512830000E-01 4.65219880000E-01 4.20000720000E-01
|
||||
3.76302710000E-01 3.34515900000E-01 2.94968270000E-01 2.57922750000E-01
|
||||
2.23575940000E-01 1.92058740000E-01 1.63438680000E-01 1.37723930000E-01
|
||||
1.14868680000E-01 9.47797450000E-02 7.73240020000E-02 6.23362270000E-02
|
||||
4.96270370000E-02 3.89904890000E-02 3.02110590000E-02 2.30698800000E-02
|
||||
1.73502870000E-02 1.28428640000E-02 9.35009200000E-03 6.69044460000E-03
|
||||
4.70152060000E-03 3.24187010000E-03 2.19143640000E-03 1.45082670000E-03
|
||||
9.39744170000E-04 5.94896720000E-04 3.67634930000E-04 2.21520610000E-04
|
||||
1.29982330000E-04 7.41733420000E-05 4.11048460000E-05 2.20889370000E-05
|
||||
1.14923410000E-05 5.77950300000E-06 2.80437540000E-06 1.31033560000E-06
|
||||
5.88429340000E-07 2.53372310000E-07 1.04324730000E-07 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00
|
||||
2P 1 4.00 Wavefunction
|
||||
8.63639410000E-09 9.54469160000E-09 1.05485160000E-08 1.16579130000E-08
|
||||
1.28839860000E-08 1.42390070000E-08 1.57365360000E-08 1.73915620000E-08
|
||||
1.92206480000E-08 2.12421020000E-08 2.34761530000E-08 2.59451620000E-08
|
||||
2.86738380000E-08 3.16894920000E-08 3.50223050000E-08 3.87056330000E-08
|
||||
4.27763390000E-08 4.72751660000E-08 5.22471390000E-08 5.77420180000E-08
|
||||
6.38147990000E-08 7.05262600000E-08 7.79435710000E-08 8.61409680000E-08
|
||||
9.52004920000E-08 1.05212810000E-07 1.16278140000E-07 1.28507220000E-07
|
||||
1.42022440000E-07 1.56959070000E-07 1.73466600000E-07 1.91710240000E-07
|
||||
2.11872580000E-07 2.34155410000E-07 2.58781750000E-07 2.85998060000E-07
|
||||
3.16076730000E-07 3.49318810000E-07 3.86056980000E-07 4.26658940000E-07
|
||||
4.71531050000E-07 5.21122390000E-07 5.75929300000E-07 6.36500290000E-07
|
||||
7.03441590000E-07 7.77423170000E-07 8.59185450000E-07 9.49546730000E-07
|
||||
1.04941140000E-06 1.15977890000E-06 1.28175380000E-06 1.41655700000E-06
|
||||
1.56553750000E-06 1.73018640000E-06 1.91215150000E-06 2.11325410000E-06
|
||||
2.33550670000E-06 2.58113390000E-06 2.85259370000E-06 3.15260320000E-06
|
||||
3.48416490000E-06 3.85059720000E-06 4.25556730000E-06 4.70312830000E-06
|
||||
5.19775950000E-06 5.74441140000E-06 6.34855480000E-06 7.01623610000E-06
|
||||
7.75413770000E-06 8.56964450000E-06 9.47091830000E-06 1.04669790000E-05
|
||||
1.15677950000E-05 1.27843850000E-05 1.41289220000E-05 1.56148640000E-05
|
||||
1.72570820000E-05 1.90720100000E-05 2.10778130000E-05 2.32945640000E-05
|
||||
2.57444480000E-05 2.84519830000E-05 3.14442650000E-05 3.47512380000E-05
|
||||
3.84059990000E-05 4.24451200000E-05 4.69090240000E-05 5.18423810000E-05
|
||||
5.72945600000E-05 6.33201210000E-05 6.99793590000E-05 7.73389130000E-05
|
||||
8.54724240000E-05 9.44612780000E-05 1.04395420000E-04 1.15374250000E-04
|
||||
1.27507610000E-04 1.40916900000E-04 1.55736290000E-04 1.72114030000E-04
|
||||
1.90213970000E-04 2.10217170000E-04 2.32323730000E-04 2.56754790000E-04
|
||||
2.83754690000E-04 3.13593480000E-04 3.46569570000E-04 3.83012710000E-04
|
||||
4.23287310000E-04 4.67796040000E-04 5.16983840000E-04 5.71342390000E-04
|
||||
6.31414970000E-04 6.97801900000E-04 7.71166470000E-04 8.52241570000E-04
|
||||
9.41836950000E-04 1.04084730000E-03 1.15026100000E-03 1.27117000000E-03
|
||||
1.40478080000E-03 1.55242600000E-03 1.71557770000E-03 1.89586210000E-03
|
||||
2.09507520000E-03 2.31520060000E-03 2.55842910000E-03 2.82717990000E-03
|
||||
3.12412430000E-03 3.45221170000E-03 3.81469820000E-03 4.21517820000E-03
|
||||
4.65761880000E-03 5.14639800000E-03 5.68634650000E-03 6.28279380000E-03
|
||||
6.94161810000E-03 7.66930180000E-03 8.47299220000E-03 9.36056680000E-03
|
||||
1.03407060000E-02 1.14229740000E-02 1.26178980000E-02 1.39370710000E-02
|
||||
1.53932460000E-02 1.70004490000E-02 1.87740950000E-02 2.07311200000E-02
|
||||
2.28901150000E-02 2.52714710000E-02 2.78975420000E-02 3.07928030000E-02
|
||||
3.39840280000E-02 3.75004710000E-02 4.13740520000E-02 4.56395530000E-02
|
||||
5.03348080000E-02 5.55008950000E-02 6.11823180000E-02 6.74271800000E-02
|
||||
7.42873280000E-02 8.18184680000E-02 9.00802370000E-02 9.91362140000E-02
|
||||
1.09053850000E-01 1.19904280000E-01 1.31762050000E-01 1.44704620000E-01
|
||||
1.58811690000E-01 1.74164320000E-01 1.90843640000E-01 2.08929330000E-01
|
||||
2.28497580000E-01 2.49618610000E-01 2.72353620000E-01 2.96751110000E-01
|
||||
3.22842510000E-01 3.50637110000E-01 3.80116300000E-01 4.11227060000E-01
|
||||
4.43874970000E-01 4.77916860000E-01 5.13153460000E-01 5.49322580000E-01
|
||||
5.86093500000E-01 6.23063390000E-01 6.59756990000E-01 6.95630580000E-01
|
||||
7.30081680000E-01 7.62465520000E-01 7.92119210000E-01 8.18393570000E-01
|
||||
8.40691950000E-01 8.58513680000E-01 8.71498380000E-01 8.79465860000E-01
|
||||
8.82444990000E-01 8.80684650000E-01 8.74640340000E-01 8.64932170000E-01
|
||||
8.52273210000E-01 8.37372140000E-01 8.20820870000E-01 8.02986960000E-01
|
||||
7.83943800000E-01 7.63484770000E-01 7.41266350000E-01 7.17068210000E-01
|
||||
6.90969470000E-01 6.63195010000E-01 6.33987800000E-01 6.03598480000E-01
|
||||
5.72281800000E-01 5.40293190000E-01 5.07885530000E-01 4.75306080000E-01
|
||||
4.42793550000E-01 4.10575420000E-01 3.78865490000E-01 3.47861680000E-01
|
||||
3.17744100000E-01 2.88673650000E-01 2.60790910000E-01 2.34215690000E-01
|
||||
2.09047120000E-01 1.85364280000E-01 1.63227340000E-01 1.42679010000E-01
|
||||
1.23745990000E-01 1.06439940000E-01 9.07576110000E-02 7.66797850000E-02
|
||||
6.41694000000E-02 5.31698180000E-02 4.36046380000E-02 3.53799010000E-02
|
||||
2.83883510000E-02 2.25145040000E-02 1.76393190000E-02 1.36439710000E-02
|
||||
1.04128030000E-02 7.83568760000E-03 5.80991040000E-03 4.24159850000E-03
|
||||
3.04667380000E-03 2.15134220000E-03 1.49214870000E-03 1.01565640000E-03
|
||||
6.77795670000E-04 4.43058370000E-04 2.83349310000E-04 1.77071920000E-04
|
||||
1.08011120000E-04 6.42335570000E-05 3.71921460000E-05 2.09370480000E-05
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00
|
||||
</PP_PSWFC>
|
||||
|
||||
|
||||
<PP_RHOATOM>
|
||||
7.25452746580E-09 8.01749295949E-09 8.86070007413E-09 9.79258810580E-09
|
||||
1.08224835944E-08 1.19606940989E-08 1.32186115786E-08 1.46088252679E-08
|
||||
1.61452489790E-08 1.78432597182E-08 1.97198517895E-08 2.17938078177E-08
|
||||
2.40858833458E-08 2.66190149454E-08 2.94185646313E-08 3.25125416925E-08
|
||||
3.59319171180E-08 3.97109100474E-08 4.38873452043E-08 4.85030188436E-08
|
||||
5.36041251287E-08 5.92417207523E-08 6.54722298049E-08 7.23580060012E-08
|
||||
7.99679674670E-08 8.83782814348E-08 9.76731082073E-08 1.07945481762E-07
|
||||
1.19298219789E-07 1.31844931041E-07 1.45711195926E-07 1.61035785799E-07
|
||||
1.77972080729E-07 1.96689599923E-07 2.17375646234E-07 2.40237272660E-07
|
||||
2.65503279373E-07 2.93426548903E-07 3.24286547931E-07 3.58392126725E-07
|
||||
3.96084638885E-07 4.37741327389E-07 4.83779105819E-07 5.34658745138E-07
|
||||
5.90889487930E-07 6.53034107677E-07 7.21714568824E-07 7.97618292542E-07
|
||||
8.81504959703E-07 9.74214153413E-07 1.07667375643E-06 1.18990929102E-06
|
||||
1.31505405442E-06 1.45336059420E-06 1.60621323399E-06 1.77514182690E-06
|
||||
1.96183715782E-06 2.16816780342E-06 2.39619908114E-06 2.64821332700E-06
|
||||
2.92673286581E-06 3.23454534371E-06 3.57473234420E-06 3.95069880262E-06
|
||||
4.36620744425E-06 4.82541743793E-06 5.33292653259E-06 5.89381342453E-06
|
||||
6.51369373137E-06 7.19877217721E-06 7.95590711382E-06 8.79267794839E-06
|
||||
9.71746176461E-06 1.07395178828E-05 1.18690772275E-05 1.31174502801E-05
|
||||
1.44971353666E-05 1.60219481075E-05 1.77071578278E-05 1.95696373205E-05
|
||||
2.16280416258E-05 2.39029849704E-05 2.64172537198E-05 2.91960317371E-05
|
||||
3.22671559566E-05 3.56613952320E-05 3.94127591886E-05 4.35588384944E-05
|
||||
4.81411873866E-05 5.32057379977E-05 5.88032626497E-05 6.49898903078E-05
|
||||
7.18276649989E-05 7.93851774652E-05 8.77382603258E-05 9.69707440014E-05
|
||||
1.07175317409E-04 1.18454458703E-04 1.30921479643E-04 1.44701675725E-04
|
||||
1.59933595452E-04 1.76770459131E-04 1.95381723269E-04 2.15954825002E-04
|
||||
2.38697032815E-04 2.63837752816E-04 2.91630657534E-04 3.22356485651E-04
|
||||
3.56325935058E-04 3.93882746957E-04 4.35407502968E-04 4.81321568530E-04
|
||||
5.32091451225E-04 5.88233755599E-04 6.50320832194E-04 7.18986706009E-04
|
||||
7.94934260676E-04 8.78942469364E-04 9.71875416408E-04 1.07469135251E-03
|
||||
1.18845376971E-03 1.31434355103E-03 1.45367195749E-03 1.60789632686E-03
|
||||
1.77863685584E-03 1.96769591659E-03 2.17707996335E-03 2.40902400005E-03
|
||||
2.66601936558E-03 2.95084579986E-03 3.26660727416E-03 3.61677304310E-03
|
||||
4.00522424571E-03 4.43630859003E-03 4.91490078058E-03 5.44647412038E-03
|
||||
6.03718167139E-03 6.69395044632E-03 7.42459070371E-03 8.23792145149E-03
|
||||
9.14391732355E-03 1.01538797981E-02 1.12806347038E-02 1.25387655584E-02
|
||||
1.39448840787E-02 1.55179504920E-02 1.72796428208E-02 1.92547984978E-02
|
||||
2.14719269437E-02 2.39638151092E-02 2.67682348416E-02 2.99287945029E-02
|
||||
3.34958974268E-02 3.75279251677E-02 4.20925861159E-02 4.72684919003E-02
|
||||
5.31470570919E-02 5.98346455868E-02 6.74551362331E-02 7.61528406694E-02
|
||||
8.60959263728E-02 9.74803358101E-02 1.10534236288E-01 1.25523096237E-01
|
||||
1.42755381069E-01 1.62588828254E-01 1.85437378132E-01 2.11778521573E-01
|
||||
2.42161023016E-01 2.77212670611E-01 3.17647672975E-01 3.64273139316E-01
|
||||
4.17993786258E-01 4.79813806634E-01 5.50834566923E-01 6.32246249089E-01
|
||||
7.25311393840E-01 8.31337889086E-01 9.51638762510E-01 1.08747562639E+00
|
||||
1.23998379039E+00 1.41007685281E+00 1.59833060560E+00 1.80484833283E+00
|
||||
2.02911265498E+00 2.26983347218E+00 2.52480747111E+00 2.79080795805E+00
|
||||
3.06352997622E+00 3.33761593887E+00 3.60678450690E+00 3.86407541794E+00
|
||||
4.10220834575E+00 4.31403066171E+00 4.49300633297E+00 4.63368011709E+00
|
||||
4.73204593640E+00 4.78576259515E+00 4.79419085159E+00 4.75826744659E+00
|
||||
4.68026188797E+00 4.56346781524E+00 4.41186014534E+00 4.22972633786E+00
|
||||
4.02130527308E+00 3.79056818961E+00 3.54137195459E+00 3.27807419459E+00
|
||||
3.00596014750E+00 2.73055975139E+00 2.45704615033E+00 2.19006177207E+00
|
||||
1.93360514215E+00 1.69095767515E+00 1.46464991983E+00 1.25646468834E+00
|
||||
1.06747197079E+00 8.98090476738E-01 7.48168798665E-01 6.17079283585E-01
|
||||
5.03817654233E-01 4.07103024038E-01 3.25471999195E-01 2.57363719558E-01
|
||||
2.01192420811E-01 1.55406065324E-01 1.18530660664E-01 8.92008099715E-02
|
||||
6.61779657671E-02 4.83583597737E-02 3.47731919895E-02 2.45835964370E-02
|
||||
1.70729125034E-02 1.16379964961E-02 7.78030626126E-03 5.09647367697E-03
|
||||
3.26780248190E-03 2.04863100495E-03 1.25418708613E-03 7.48841574822E-04
|
||||
4.35472103477E-04 2.46299804874E-04 1.35290546308E-04 7.20627741021E-05
|
||||
3.71626757867E-05 1.85240964153E-05 8.90941018838E-06 4.12720753372E-06
|
||||
1.83789202889E-06 7.85269682218E-07 3.21163054953E-07 1.25421293369E-07
|
||||
4.66663006728E-08 1.65039277745E-08 5.53304466364E-09 1.75343991582E-09
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
||||
0.00000000000E+00
|
||||
</PP_RHOATOM>
|
File diff suppressed because it is too large
Load Diff
|
@ -0,0 +1,45 @@
|
|||
&CONTROL
|
||||
title="QMMM"
|
||||
calculation='md',
|
||||
restart_mode = 'from_scratch',
|
||||
tprnfor=.t.,
|
||||
prefix='ms2',
|
||||
pseudo_dir='pseudo'
|
||||
nstep = 200,
|
||||
tqmmm = .true.
|
||||
/
|
||||
|
||||
&SYSTEM
|
||||
ibrav = 1,
|
||||
celldm(1) = 18.642155649244,
|
||||
celldm(2) = 1.,
|
||||
celldm(3) = 1.,
|
||||
celldm(4) = 0.,
|
||||
celldm(5) = 0.,
|
||||
celldm(6) = 0.,
|
||||
nat = 3,
|
||||
ntyp = 2,
|
||||
ecutwfc = 25.0 ,
|
||||
ecutrho = 250.0 ,
|
||||
/
|
||||
|
||||
&ELECTRONS
|
||||
conv_thr = 1.D-6,
|
||||
/
|
||||
|
||||
&IONS
|
||||
ion_positions = 'default'
|
||||
/
|
||||
|
||||
ATOMIC_SPECIES
|
||||
O 16.0000 O.pbe-van_bm.UPF
|
||||
H 1.0000 H.pbe-van_ak.UPF
|
||||
#O 16.0000 O.blyp-mt.UPF
|
||||
#H 1.0000 H.blyp-vbc.UPF
|
||||
|
||||
ATOMIC_POSITIONS angstrom
|
||||
O 4.890520 4.325756 3.842052
|
||||
H 3.893761 4.308535 3.950637
|
||||
H 4.946166 4.514250 2.851741
|
||||
|
||||
K_POINTS gamma
|
|
@ -0,0 +1,24 @@
|
|||
# configuration file for QMMM wrapper
|
||||
|
||||
#mode mech # coupling choices: o(ff), m(echanical), e(lectrostatic)
|
||||
mode e # coupling choices: o(ff), m(echanical), e(lectrostatic)
|
||||
handle qmmm # name of sysv shmem handle
|
||||
steps 100 # number of QM/MM (MD) steps
|
||||
verbose 1
|
||||
restart water.restart # checkpoint/restart file to write out at end
|
||||
|
||||
# QM system config
|
||||
qmdir qm-pw # directory to run QM system in
|
||||
qminp water.in # input file for QM code
|
||||
qmout NULL # output file for QM code (or NULL to print to screen)
|
||||
|
||||
# MM master config
|
||||
madir mm-master # directory to run MM master in
|
||||
mainp water.in # input file for MM master
|
||||
maout water.out # output file for MM master (or NULL to print to screen)
|
||||
|
||||
# MM slave config
|
||||
sldir mm-slave # directory to run MM slave in
|
||||
slinp water_single.in # input file for MM slave
|
||||
slout water_single.out # output file for MM slave (or NULL to print to screen)
|
||||
|
|
@ -0,0 +1 @@
|
|||
This directory contains an example for the mechanic coupling
|
|
@ -0,0 +1,236 @@
|
|||
LAMMPS data file for water
|
||||
|
||||
96 atoms
|
||||
64 bonds
|
||||
32 angles
|
||||
0 dihedrals
|
||||
0 impropers
|
||||
|
||||
2 atom types
|
||||
1 bond types
|
||||
1 angle types
|
||||
0 dihedral types
|
||||
0 improper types
|
||||
|
||||
0.0 9.865 xlo xhi
|
||||
0.0 9.865 ylo yhi
|
||||
0.0 9.865 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 15.9994
|
||||
2 1.008
|
||||
|
||||
Pair Coeffs
|
||||
|
||||
1 0.102 3.188
|
||||
2 0.000 0.000
|
||||
|
||||
Bond Coeffs
|
||||
|
||||
1 450 0.9572
|
||||
|
||||
Angle Coeffs
|
||||
|
||||
1 55.0 104.52
|
||||
|
||||
Atoms
|
||||
|
||||
1 0 1 -0.83400 -4.943157 4.999555 1.106073
|
||||
2 0 2 0.41700 -3.989383 5.319684 0.882671
|
||||
3 0 2 0.41700 -4.970859 4.118886 0.645414
|
||||
4 0 1 -0.83400 0.087651 3.997966 0.245184
|
||||
5 0 2 0.41700 -0.189448 3.238564 0.737637
|
||||
6 0 2 0.41700 0.340165 3.716546 -0.646859
|
||||
7 0 1 -0.83400 -1.476825 2.573003 3.969964
|
||||
8 0 2 0.41700 -2.476262 2.342909 3.971242
|
||||
9 0 2 0.41700 -1.177059 2.137822 4.797386
|
||||
10 0 1 -0.83400 -2.866718 -2.698567 -5.842805
|
||||
11 0 2 0.41700 -2.116039 -2.563955 -6.460863
|
||||
12 0 2 0.41700 -2.633035 -3.566300 -5.365619
|
||||
13 0 1 -0.83400 4.305354 0.916065 2.310797
|
||||
14 0 2 0.41700 4.681590 1.456886 1.564890
|
||||
15 0 2 0.41700 4.477897 -0.001266 2.162118
|
||||
16 0 1 -0.83400 3.140624 -2.958877 0.699556
|
||||
17 0 2 0.41700 2.416048 -3.267548 1.282072
|
||||
18 0 2 0.41700 3.733007 -3.780312 0.657627
|
||||
19 0 1 -0.83400 -2.702605 -5.503344 -2.185117
|
||||
20 0 2 0.41700 -2.503651 -6.454759 -1.864686
|
||||
21 0 2 0.41700 -2.445484 -4.875090 -1.412444
|
||||
22 0 1 -0.83400 -0.499359 1.396504 -3.109410
|
||||
23 0 2 0.41700 -0.051681 2.161550 -2.706675
|
||||
24 0 2 0.41700 -1.148357 1.125379 -2.447316
|
||||
25 0 1 -0.83400 4.890520 4.325756 3.842052
|
||||
26 0 2 0.41700 3.893761 4.308535 3.950637
|
||||
27 0 2 0.41700 4.946166 4.514250 2.851741
|
||||
28 0 1 -0.83400 5.691644 1.713787 4.310484
|
||||
29 0 2 0.41700 5.228679 2.581555 4.361998
|
||||
30 0 2 0.41700 5.119255 1.176301 3.635805
|
||||
31 0 1 -0.83400 0.560959 0.041910 -5.382932
|
||||
32 0 2 0.41700 1.221529 -0.722558 -5.312134
|
||||
33 0 2 0.41700 -0.033504 0.016189 -4.590395
|
||||
34 0 1 -0.83400 -0.740775 1.579130 1.430754
|
||||
35 0 2 0.41700 0.200064 1.382700 1.565649
|
||||
36 0 2 0.41700 -0.918129 1.879209 2.375874
|
||||
37 0 1 -0.83400 3.602330 -0.138439 -3.581327
|
||||
38 0 2 0.41700 4.487536 -0.216376 -4.000513
|
||||
39 0 2 0.41700 3.049262 -0.796203 -4.061640
|
||||
40 0 1 -0.83400 -2.574131 1.816065 -0.773020
|
||||
41 0 2 0.41700 -1.984990 1.759512 0.021520
|
||||
42 0 2 0.41700 -2.623056 0.813950 -0.951715
|
||||
43 0 1 -0.83400 -0.681860 -2.105217 2.617966
|
||||
44 0 2 0.41700 0.075591 -2.677482 2.470155
|
||||
45 0 2 0.41700 -0.381447 -1.260528 3.119035
|
||||
46 0 1 -0.83400 0.877670 3.520059 -2.346170
|
||||
47 0 2 0.41700 0.962603 4.130609 -3.093700
|
||||
48 0 2 0.41700 1.694708 2.956694 -2.260009
|
||||
49 0 1 -0.83400 4.626681 -5.379887 -3.195904
|
||||
50 0 2 0.41700 5.384273 -5.281869 -2.664131
|
||||
51 0 2 0.41700 4.959718 -5.195755 -4.090586
|
||||
52 0 1 -0.83400 -2.975363 -0.549128 -4.157351
|
||||
53 0 2 0.41700 -3.005586 -1.347160 -4.749504
|
||||
54 0 2 0.41700 -3.484397 0.188753 -4.601707
|
||||
55 0 1 -0.83400 -1.784475 4.961314 -4.576682
|
||||
56 0 2 0.41700 -1.799259 4.090209 -5.083548
|
||||
57 0 2 0.41700 -2.115771 4.808141 -3.667451
|
||||
58 0 1 -0.83400 3.259544 2.452140 -2.230180
|
||||
59 0 2 0.41700 3.323170 1.530411 -2.542184
|
||||
60 0 2 0.41700 3.802574 3.049282 -2.844435
|
||||
61 0 1 -0.83400 1.201227 -3.873074 1.979232
|
||||
62 0 2 0.41700 0.666072 -4.403011 1.263244
|
||||
63 0 2 0.41700 1.518668 -4.606497 2.643697
|
||||
64 0 1 -0.83400 1.656255 1.671444 2.585800
|
||||
65 0 2 0.41700 2.558345 1.396868 2.334225
|
||||
66 0 2 0.41700 1.332188 1.089240 3.372965
|
||||
67 0 1 -0.83400 2.403906 -1.938370 -5.265845
|
||||
68 0 2 0.41700 2.088628 -2.761173 -4.852894
|
||||
69 0 2 0.41700 3.112550 -2.143084 -5.990367
|
||||
70 0 1 -0.83400 6.671015 -0.695457 -1.582148
|
||||
71 0 2 0.41700 5.710948 -0.796794 -1.184378
|
||||
72 0 2 0.41700 6.545527 -0.771012 -2.574381
|
||||
73 0 1 -0.83400 -5.424609 -1.825624 2.814190
|
||||
74 0 2 0.41700 -4.617447 -2.210882 3.171264
|
||||
75 0 2 0.41700 -5.776719 -2.412234 2.075929
|
||||
76 0 1 -0.83400 1.150487 -4.096740 5.844391
|
||||
77 0 2 0.41700 1.076286 -3.915393 6.837958
|
||||
78 0 2 0.41700 0.183470 -4.044319 5.594055
|
||||
79 0 1 -0.83400 2.061664 4.194185 3.777119
|
||||
80 0 2 0.41700 1.882571 3.326557 3.243961
|
||||
81 0 2 0.41700 1.683407 4.114458 4.646069
|
||||
82 0 1 -0.83400 -2.311755 -4.122312 0.194948
|
||||
83 0 2 0.41700 -1.444386 -4.631613 0.333538
|
||||
84 0 2 0.41700 -2.118545 -3.162947 0.233986
|
||||
85 0 1 -0.83400 1.118351 -3.252459 -1.395623
|
||||
86 0 2 0.41700 0.435993 -2.622296 -1.064746
|
||||
87 0 2 0.41700 1.972678 -3.141898 -0.956755
|
||||
88 0 1 -0.83400 4.038733 -0.963636 -0.898121
|
||||
89 0 2 0.41700 3.616635 -1.752805 -0.471089
|
||||
90 0 2 0.41700 3.665491 -0.726014 -1.803310
|
||||
91 0 1 -0.83400 -0.910973 -1.540333 -0.388194
|
||||
92 0 2 0.41700 -1.741083 -1.200928 -0.798897
|
||||
93 0 2 0.41700 -0.901836 -1.451834 0.541945
|
||||
94 0 1 -0.83400 4.850315 2.494782 0.151704
|
||||
95 0 2 0.41700 4.126910 2.456315 -0.566034
|
||||
96 0 2 0.41700 5.642328 2.128654 -0.307363
|
||||
|
||||
Bonds
|
||||
|
||||
1 1 1 2
|
||||
2 1 1 3
|
||||
3 1 4 5
|
||||
4 1 4 6
|
||||
5 1 7 8
|
||||
6 1 7 9
|
||||
7 1 10 11
|
||||
8 1 10 12
|
||||
9 1 13 14
|
||||
10 1 13 15
|
||||
11 1 16 17
|
||||
12 1 16 18
|
||||
13 1 19 20
|
||||
14 1 19 21
|
||||
15 1 22 23
|
||||
16 1 22 24
|
||||
17 1 25 26
|
||||
18 1 25 27
|
||||
19 1 28 29
|
||||
20 1 28 30
|
||||
21 1 31 32
|
||||
22 1 31 33
|
||||
23 1 34 35
|
||||
24 1 34 36
|
||||
25 1 37 38
|
||||
26 1 37 39
|
||||
27 1 40 41
|
||||
28 1 40 42
|
||||
29 1 43 44
|
||||
30 1 43 45
|
||||
31 1 46 47
|
||||
32 1 46 48
|
||||
33 1 49 50
|
||||
34 1 49 51
|
||||
35 1 52 53
|
||||
36 1 52 54
|
||||
37 1 55 56
|
||||
38 1 55 57
|
||||
39 1 58 59
|
||||
40 1 58 60
|
||||
41 1 61 62
|
||||
42 1 61 63
|
||||
43 1 64 65
|
||||
44 1 64 66
|
||||
45 1 67 68
|
||||
46 1 67 69
|
||||
47 1 70 71
|
||||
48 1 70 72
|
||||
49 1 73 74
|
||||
50 1 73 75
|
||||
51 1 76 77
|
||||
52 1 76 78
|
||||
53 1 79 80
|
||||
54 1 79 81
|
||||
55 1 82 83
|
||||
56 1 82 84
|
||||
57 1 85 86
|
||||
58 1 85 87
|
||||
59 1 88 89
|
||||
60 1 88 90
|
||||
61 1 91 92
|
||||
62 1 91 93
|
||||
63 1 94 95
|
||||
64 1 94 96
|
||||
|
||||
Angles
|
||||
|
||||
1 1 2 1 3
|
||||
2 1 5 4 6
|
||||
3 1 8 7 9
|
||||
4 1 11 10 12
|
||||
5 1 14 13 15
|
||||
6 1 17 16 18
|
||||
7 1 20 19 21
|
||||
8 1 23 22 24
|
||||
9 1 26 25 27
|
||||
10 1 29 28 30
|
||||
11 1 32 31 33
|
||||
12 1 35 34 36
|
||||
13 1 38 37 39
|
||||
14 1 41 40 42
|
||||
15 1 44 43 45
|
||||
16 1 47 46 48
|
||||
17 1 50 49 51
|
||||
18 1 53 52 54
|
||||
19 1 56 55 57
|
||||
20 1 59 58 60
|
||||
21 1 62 61 63
|
||||
22 1 65 64 66
|
||||
23 1 68 67 69
|
||||
24 1 71 70 72
|
||||
25 1 74 73 75
|
||||
26 1 77 76 78
|
||||
27 1 80 79 81
|
||||
28 1 83 82 84
|
||||
29 1 86 85 87
|
||||
30 1 89 88 90
|
||||
31 1 92 91 93
|
||||
32 1 95 94 96
|
|
@ -0,0 +1,28 @@
|
|||
units real
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
atom_style full
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
pair_style lj/cut/coul/long 10.0
|
||||
pair_modify mix arithmetic
|
||||
kspace_style pppm 1e-4
|
||||
special_bonds amber
|
||||
|
||||
#atom_modify sort 0.0 0
|
||||
|
||||
read_data data.water
|
||||
|
||||
timestep 1.0
|
||||
|
||||
dump 1 all custom 1 dump.lammpstrj id element xu yu zu
|
||||
dump_modify 1 element O H
|
||||
|
||||
thermo_style multi
|
||||
thermo 1
|
||||
|
||||
group wat id 25:27
|
||||
|
||||
fix 1 wat qmmm
|
||||
|
||||
fix 2 all nvt temp 300.0 300.0 70.0
|
||||
|
|
@ -0,0 +1,46 @@
|
|||
LAMMPS data file for water
|
||||
|
||||
3 atoms
|
||||
2 bonds
|
||||
1 angles
|
||||
|
||||
2 atom types
|
||||
1 bond types
|
||||
1 angle types
|
||||
|
||||
0.0 9.865 xlo xhi
|
||||
0.0 9.865 ylo yhi
|
||||
0.0 9.865 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 15.9994
|
||||
2 1.008
|
||||
|
||||
Pair Coeffs
|
||||
|
||||
1 0.102 3.188
|
||||
2 0.000 0.000
|
||||
|
||||
Bond Coeffs
|
||||
|
||||
1 450 0.9572
|
||||
|
||||
Angle Coeffs
|
||||
|
||||
1 55.0 104.52
|
||||
|
||||
Atoms
|
||||
|
||||
1 0 1 -0.8340 4.890520 4.325756 3.842052
|
||||
2 0 2 0.41700 3.893761 4.308535 3.950637
|
||||
3 0 2 0.41700 4.946166 4.514250 2.851741
|
||||
|
||||
Bonds
|
||||
|
||||
1 1 1 2
|
||||
2 1 1 3
|
||||
|
||||
Angles
|
||||
|
||||
1 1 2 1 3
|
|
@ -0,0 +1,20 @@
|
|||
units real
|
||||
neigh_modify delay 0 every 1 check yes
|
||||
atom_style full
|
||||
bond_style harmonic
|
||||
angle_style harmonic
|
||||
pair_style lj/cut/coul/long 10.0
|
||||
pair_modify mix arithmetic
|
||||
kspace_style pppm 1e-4
|
||||
special_bonds amber
|
||||
|
||||
#atom_modify sort 0.0 0
|
||||
|
||||
read_data data.single_water
|
||||
|
||||
timestep 1.0
|
||||
|
||||
thermo_style multi
|
||||
thermo 1
|
||||
|
||||
fix 1 all qmmm
|
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
@ -0,0 +1,38 @@
|
|||
&CONTROL
|
||||
title="QMMM"
|
||||
calculation='md',
|
||||
restart_mode = 'from_scratch',
|
||||
tprnfor=.t.,
|
||||
prefix='ms2',
|
||||
pseudo_dir='pseudo'
|
||||
nstep = 2000,
|
||||
tqmmm = .true.
|
||||
/
|
||||
|
||||
&SYSTEM
|
||||
ibrav = 1,
|
||||
celldm(1) = 18.642155649244,
|
||||
nat = 3,
|
||||
ntyp = 2,
|
||||
ecutwfc = 25.0 ,
|
||||
ecutrho = 250.0 ,
|
||||
/
|
||||
|
||||
&ELECTRONS
|
||||
conv_thr = 1.D-8,
|
||||
/
|
||||
|
||||
&IONS
|
||||
ion_positions = 'default'
|
||||
/
|
||||
|
||||
ATOMIC_SPECIES
|
||||
O 16.0000 O.pbe-van_bm.UPF
|
||||
H 1.0000 H.pbe-van_ak.UPF
|
||||
|
||||
ATOMIC_POSITIONS angstrom
|
||||
O 4.890520 4.325756 3.842052
|
||||
H 3.893761 4.308535 3.950637
|
||||
H 4.946166 4.514250 2.851741
|
||||
|
||||
K_POINTS gamma
|
|
@ -0,0 +1,24 @@
|
|||
# configuration file for QMMM wrapper
|
||||
|
||||
mode mech # coupling choices: o(ff), m(echanical), e(lectrostatic)
|
||||
#mode elec # coupling choices: o(ff), m(echanical), e(lectrostatic)
|
||||
handle qmmm # name of sysv shmem handle
|
||||
steps 100 # number of QM/MM (MD) steps
|
||||
verbose 1
|
||||
restart water.restart # checkpoint/restart file to write out at end
|
||||
|
||||
# QM system config
|
||||
qmdir qm-pw # directory to run QM system in
|
||||
qminp water.in # input file for QM code
|
||||
qmout NULL # output file for QM code (or NULL to print to screen)
|
||||
|
||||
# MM master config
|
||||
madir mm-master # directory to run MM master in
|
||||
mainp water.in # input file for MM master
|
||||
maout water.out # output file for MM master (or NULL to print to screen)
|
||||
|
||||
# MM slave config
|
||||
sldir mm-slave # directory to run MM slave in
|
||||
slinp water_single.in # input file for MM slave
|
||||
slout water_single.out # output file for MM slave (or NULL to print to screen)
|
||||
|
Loading…
Reference in New Issue