mirror of https://gitlab.com/QEF/q-e.git
Example 23 updated (again) - please check
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2467 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz
parent
fde7f937c4
commit
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@ -10,7 +10,7 @@
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=------------------------------------------------------------------------------=
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This run was started on: 4:36:34 10Nov2005
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This run was started on: 4:33: 4 12Nov2005
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Serial Build
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@ -332,7 +332,7 @@
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reading restart file: .//h2o_mol_50.save
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restart file read in 0.044 sec.
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restart file read in 0.088 sec.
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formf: eself= 30.31961
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@ -342,105 +342,105 @@
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formf: sum_g vps(g)= -0.7398336 sum_g rhops(g)= -0.7142006
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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1 0.00000 0.0 5.1 -17.20680 -17.20680 -17.20672 -17.20672 0.0000 0.0000 0.0000 0.0000
|
||||
2 0.00000 0.0 21.5 -17.20683 -17.20683 -17.20653 -17.20653 0.0000 0.0000 0.0000 0.0000
|
||||
3 0.00001 0.0 23.8 -17.20687 -17.20687 -17.20653 -17.20652 0.0000 0.0000 0.0000 0.0000
|
||||
4 0.00003 0.0 25.5 -17.20690 -17.20690 -17.20654 -17.20651 0.0000 0.0000 0.0000 0.0000
|
||||
5 0.00006 0.0 27.0 -17.20694 -17.20694 -17.20656 -17.20650 0.0000 0.0000 0.0000 0.0000
|
||||
6 0.00009 0.0 28.3 -17.20699 -17.20699 -17.20658 -17.20649 0.0000 0.0000 0.0000 0.0000
|
||||
7 0.00011 0.0 29.6 -17.20702 -17.20702 -17.20660 -17.20649 0.0000 0.0000 0.0000 0.0000
|
||||
8 0.00012 0.0 31.2 -17.20705 -17.20705 -17.20660 -17.20648 0.0000 0.0000 0.0000 0.0000
|
||||
9 0.00012 0.0 32.9 -17.20706 -17.20706 -17.20659 -17.20647 0.0000 0.0000 0.0000 0.0000
|
||||
10 0.00013 0.0 34.5 -17.20707 -17.20707 -17.20658 -17.20645 0.0000 0.0000 0.0000 0.0000
|
||||
11 0.00013 0.0 35.7 -17.20708 -17.20708 -17.20657 -17.20644 0.0000 0.0000 0.0000 0.0000
|
||||
12 0.00014 0.0 36.2 -17.20708 -17.20708 -17.20656 -17.20642 0.0000 0.0000 0.0000 0.0000
|
||||
13 0.00014 0.0 35.8 -17.20706 -17.20706 -17.20655 -17.20642 0.0000 0.0000 0.0000 0.0000
|
||||
14 0.00013 0.0 34.5 -17.20704 -17.20704 -17.20655 -17.20642 0.0000 0.0000 0.0000 0.0000
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||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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||||
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||||
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|
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55 0.00005 0.0 12.8 -17.20667 -17.20684 -17.20666 -17.20661 0.0000 0.0000 0.0000 0.0000
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56 0.00005 0.0 11.2 -17.20664 -17.20682 -17.20666 -17.20661 0.0000 0.0000 0.0000 0.0000
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57 0.00004 0.0 10.0 -17.20661 -17.20681 -17.20666 -17.20662 0.0000 0.0000 0.0000 0.0000
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58 0.00004 0.0 9.4 -17.20660 -17.20680 -17.20667 -17.20663 0.0000 0.0000 0.0000 0.0000
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59 0.00004 0.0 9.4 -17.20659 -17.20681 -17.20667 -17.20663 0.0000 0.0000 0.0000 0.0000
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|
||||
50 0.00008 0.0 18.9 -17.20705 -17.20711 -17.20685 -17.20677 0.0000 0.0000 0.0000 0.0000
|
||||
51 0.00008 0.0 17.8 -17.20703 -17.20710 -17.20685 -17.20677 0.0000 0.0000 0.0000 0.0000
|
||||
52 0.00008 0.0 16.5 -17.20701 -17.20708 -17.20685 -17.20677 0.0000 0.0000 0.0000 0.0000
|
||||
53 0.00007 0.0 14.9 -17.20698 -17.20706 -17.20685 -17.20678 0.0000 0.0000 0.0000 0.0000
|
||||
54 0.00006 0.0 13.2 -17.20695 -17.20704 -17.20685 -17.20679 0.0000 0.0000 0.0000 0.0000
|
||||
55 0.00005 0.0 11.3 -17.20692 -17.20701 -17.20685 -17.20680 0.0000 0.0000 0.0000 0.0000
|
||||
56 0.00004 0.0 9.4 -17.20688 -17.20698 -17.20685 -17.20681 0.0000 0.0000 0.0000 0.0000
|
||||
57 0.00003 0.0 7.5 -17.20685 -17.20696 -17.20685 -17.20682 0.0000 0.0000 0.0000 0.0000
|
||||
58 0.00002 0.0 5.6 -17.20681 -17.20693 -17.20685 -17.20683 0.0000 0.0000 0.0000 0.0000
|
||||
59 0.00001 0.0 4.0 -17.20678 -17.20691 -17.20685 -17.20684 0.0000 0.0000 0.0000 0.0000
|
||||
60 0.00001 0.0 2.6 -17.20676 -17.20689 -17.20685 -17.20685 0.0000 0.0000 0.0000 0.0000
|
||||
61 0.00000 0.0 1.6 -17.20674 -17.20688 -17.20686 -17.20685 0.0000 0.0000 0.0000 0.0000
|
||||
62 0.00001 0.0 1.0 -17.20672 -17.20687 -17.20686 -17.20685 0.0000 0.0000 0.0000 0.0000
|
||||
63 0.00001 0.0 0.7 -17.20671 -17.20687 -17.20686 -17.20685 0.0000 0.0000 0.0000 0.0000
|
||||
64 0.00002 0.0 0.9 -17.20671 -17.20688 -17.20687 -17.20685 0.0000 0.0000 0.0000 0.0000
|
||||
65 0.00003 0.0 1.5 -17.20672 -17.20689 -17.20687 -17.20684 0.0000 0.0000 0.0000 0.0000
|
||||
66 0.00005 0.0 2.5 -17.20673 -17.20691 -17.20688 -17.20683 0.0000 0.0000 0.0000 0.0000
|
||||
67 0.00006 0.0 3.8 -17.20674 -17.20694 -17.20688 -17.20682 0.0000 0.0000 0.0000 0.0000
|
||||
68 0.00007 0.0 5.4 -17.20676 -17.20697 -17.20689 -17.20682 0.0000 0.0000 0.0000 0.0000
|
||||
69 0.00008 0.0 7.3 -17.20679 -17.20700 -17.20689 -17.20681 0.0000 0.0000 0.0000 0.0000
|
||||
70 0.00009 0.0 9.3 -17.20681 -17.20703 -17.20690 -17.20681 0.0000 0.0000 0.0000 0.0000
|
||||
71 0.00009 0.0 11.3 -17.20684 -17.20707 -17.20690 -17.20681 0.0000 0.0000 0.0000 0.0000
|
||||
72 0.00010 0.0 13.4 -17.20686 -17.20710 -17.20691 -17.20681 0.0000 0.0000 0.0000 0.0000
|
||||
73 0.00010 0.0 15.3 -17.20689 -17.20713 -17.20692 -17.20681 0.0000 0.0000 0.0000 0.0000
|
||||
74 0.00010 0.0 17.0 -17.20691 -17.20716 -17.20692 -17.20682 0.0000 0.0000 0.0000 0.0000
|
||||
75 0.00010 0.0 18.6 -17.20693 -17.20719 -17.20692 -17.20683 0.0000 0.0000 0.0000 0.0000
|
||||
76 0.00009 0.0 19.8 -17.20694 -17.20721 -17.20693 -17.20684 0.0000 0.0000 0.0000 0.0000
|
||||
77 0.00008 0.0 20.7 -17.20695 -17.20722 -17.20693 -17.20685 0.0000 0.0000 0.0000 0.0000
|
||||
78 0.00007 0.0 21.2 -17.20696 -17.20723 -17.20693 -17.20686 0.0000 0.0000 0.0000 0.0000
|
||||
79 0.00006 0.0 21.3 -17.20695 -17.20724 -17.20693 -17.20687 0.0000 0.0000 0.0000 0.0000
|
||||
80 0.00005 0.0 20.9 -17.20694 -17.20723 -17.20694 -17.20688 0.0000 0.0000 0.0000 0.0000
|
||||
81 0.00004 0.0 20.2 -17.20693 -17.20722 -17.20694 -17.20689 0.0000 0.0000 0.0000 0.0000
|
||||
82 0.00003 0.0 19.2 -17.20691 -17.20721 -17.20694 -17.20690 0.0000 0.0000 0.0000 0.0000
|
||||
83 0.00003 0.0 18.0 -17.20689 -17.20719 -17.20694 -17.20691 0.0000 0.0000 0.0000 0.0000
|
||||
84 0.00002 0.0 16.6 -17.20686 -17.20717 -17.20693 -17.20691 0.0000 0.0000 0.0000 0.0000
|
||||
85 0.00002 0.0 15.0 -17.20683 -17.20715 -17.20693 -17.20692 0.0000 0.0000 0.0000 0.0000
|
||||
86 0.00001 0.0 13.3 -17.20680 -17.20712 -17.20693 -17.20692 0.0000 0.0000 0.0000 0.0000
|
||||
87 0.00001 0.0 11.5 -17.20677 -17.20709 -17.20693 -17.20692 0.0000 0.0000 0.0000 0.0000
|
||||
88 0.00001 0.0 10.0 -17.20507 -17.20540 -17.20525 -17.20524 0.0000 0.0000 0.0000 0.0000
|
||||
89 0.00001 0.0 8.6 -17.20505 -17.20538 -17.20525 -17.20524 0.0000 0.0000 0.0000 0.0000
|
||||
90 0.00001 0.0 7.5 -17.20503 -17.20536 -17.20525 -17.20524 0.0000 0.0000 0.0000 0.0000
|
||||
91 0.00001 0.0 6.5 -17.20501 -17.20535 -17.20525 -17.20525 0.0000 0.0000 0.0000 0.0000
|
||||
92 0.00001 0.0 5.8 -17.20500 -17.20534 -17.20525 -17.20525 0.0000 0.0000 0.0000 0.0000
|
||||
93 0.00001 0.0 5.4 -17.20499 -17.20533 -17.20525 -17.20525 0.0000 0.0000 0.0000 0.0000
|
||||
94 0.00001 0.0 5.3 -17.20498 -17.20533 -17.20525 -17.20525 0.0000 0.0000 0.0000 0.0000
|
||||
95 0.00001 0.0 5.6 -17.20498 -17.20533 -17.20525 -17.20524 0.0000 0.0000 0.0000 0.0000
|
||||
96 0.00001 0.0 6.1 -17.20499 -17.20534 -17.20526 -17.20524 0.0000 0.0000 0.0000 0.0000
|
||||
97 0.00002 0.0 7.0 -17.20500 -17.20536 -17.20526 -17.20524 0.0000 0.0000 0.0000 0.0000
|
||||
98 0.00002 0.0 8.2 -17.20501 -17.20538 -17.20526 -17.20524 0.0000 0.0000 0.0000 0.0000
|
||||
99 0.00003 0.0 9.6 -17.20503 -17.20540 -17.20526 -17.20523 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
* Physical Quantities at step: 100
|
||||
|
||||
|
|
@ -449,21 +449,21 @@
|
|||
|
||||
|
||||
|
||||
total energy = -17.20575 Hartree a.u.
|
||||
kinetic energy = 7.80133 Hartree a.u.
|
||||
electrostatic energy = -23.58355 Hartree a.u.
|
||||
esr = 0.00108 Hartree a.u.
|
||||
total energy = -17.20505 Hartree a.u.
|
||||
kinetic energy = 7.79869 Hartree a.u.
|
||||
electrostatic energy = -23.58329 Hartree a.u.
|
||||
esr = 0.00106 Hartree a.u.
|
||||
eself = 30.31961 Hartree a.u.
|
||||
pseudopotential energy = -1.74071 Hartree a.u.
|
||||
n-l pseudopotential energy = 4.50006 Hartree a.u.
|
||||
exchange-correlation energy = -4.18289 Hartree a.u.
|
||||
pseudopotential energy = -1.74012 Hartree a.u.
|
||||
n-l pseudopotential energy = 4.50156 Hartree a.u.
|
||||
exchange-correlation energy = -4.18189 Hartree a.u.
|
||||
average potential = 0.00000 Hartree a.u.
|
||||
|
||||
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 1
|
||||
|
||||
-24.98 -12.68 -9.19 -7.16
|
||||
-24.96 -12.68 -9.17 -7.16
|
||||
|
||||
CELL_PARAMETERS
|
||||
20.00000000 0.00000000 0.00000000
|
||||
|
|
@ -481,131 +481,131 @@
|
|||
0.00000000 0.00000000 0.00000000
|
||||
|
||||
ATOMIC_POSITIONS
|
||||
O 0.787200E-03 0.128339E-01 -0.106476E-01
|
||||
H 0.184323E+01 -0.331650E+00 0.105523E+00
|
||||
H -0.892271E-01 0.189291E+01 0.649389E-01
|
||||
O 0.660423E-02 0.659933E-02 -0.414811E-02
|
||||
H 0.187616E+01 -0.215011E+00 0.314307E-01
|
||||
H -0.215230E+00 0.187602E+01 0.350391E-01
|
||||
|
||||
ATOMIC_VELOCITIES
|
||||
O 0.197283E-04 0.262396E-04 -0.318127E-04
|
||||
H -0.417169E-03 -0.120311E-03 0.275283E-03
|
||||
H 0.101517E-03 -0.299523E-03 0.233719E-03
|
||||
O 0.148420E-04 0.148714E-04 -0.252424E-04
|
||||
H -0.188335E-03 -0.488788E-04 0.198746E-03
|
||||
H -0.491363E-04 -0.189064E-03 0.205133E-03
|
||||
|
||||
Forces acting on atoms (au):
|
||||
O 0.603718E-02 0.531204E-02 0.649085E-02
|
||||
H -0.663365E-02 0.139045E-02 0.903738E-03
|
||||
H -0.414764E-03 -0.939672E-02 0.122598E-02
|
||||
O 0.527781E-02 0.526253E-02 0.353850E-02
|
||||
H -0.926478E-02 0.803673E-03 0.146745E-02
|
||||
H 0.804586E-03 -0.925326E-02 0.145150E-02
|
||||
|
||||
|
||||
Partial temperatures (for each ionic specie)
|
||||
Species Temp (K) Mean Square Displacement (a.u.)
|
||||
1 6.42 0.0002
|
||||
2 40.19 0.0244
|
||||
1 3.31 0.0000
|
||||
2 15.12 0.0031
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
100 0.00012 0.0 28.9 -17.20575 -17.20633 -17.20592 -17.20580 0.0000 0.0000 0.0000 0.0000
|
||||
100 0.00004 0.0 11.2 -17.20505 -17.20543 -17.20527 -17.20523 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
writing restart file: .//h2o_mol_51.save
|
||||
restart file written in 3.924 sec.
|
||||
restart file written in 3.642 sec.
|
||||
|
||||
101 0.00012 0.0 31.4 -17.20578 -17.20637 -17.20592 -17.20580 0.0000 0.0000 0.0000 0.0000
|
||||
102 0.00013 0.0 33.7 -17.20581 -17.20641 -17.20593 -17.20580 0.0000 0.0000 0.0000 0.0000
|
||||
103 0.00013 0.0 35.8 -17.20584 -17.20644 -17.20593 -17.20580 0.0000 0.0000 0.0000 0.0000
|
||||
104 0.00014 0.0 37.6 -17.20586 -17.20647 -17.20593 -17.20579 0.0000 0.0000 0.0000 0.0000
|
||||
105 0.00014 0.0 39.0 -17.20588 -17.20649 -17.20594 -17.20579 0.0000 0.0000 0.0000 0.0000
|
||||
106 0.00015 0.0 39.9 -17.20589 -17.20651 -17.20594 -17.20579 0.0000 0.0000 0.0000 0.0000
|
||||
107 0.00015 0.0 40.4 -17.20589 -17.20652 -17.20595 -17.20579 0.0000 0.0000 0.0000 0.0000
|
||||
108 0.00016 0.0 40.4 -17.20675 -17.20739 -17.20681 -17.20665 0.0000 0.0000 0.0000 0.0000
|
||||
109 0.00017 0.0 40.1 -17.20674 -17.20739 -17.20681 -17.20665 0.0000 0.0000 0.0000 0.0000
|
||||
110 0.00017 0.0 39.4 -17.20673 -17.20738 -17.20682 -17.20665 0.0000 0.0000 0.0000 0.0000
|
||||
111 0.00017 0.0 38.3 -17.20670 -17.20736 -17.20682 -17.20664 0.0000 0.0000 0.0000 0.0000
|
||||
112 0.00017 0.0 36.9 -17.20667 -17.20734 -17.20681 -17.20664 0.0000 0.0000 0.0000 0.0000
|
||||
113 0.00017 0.0 35.2 -17.20664 -17.20731 -17.20681 -17.20664 0.0000 0.0000 0.0000 0.0000
|
||||
114 0.00017 0.0 33.3 -17.20660 -17.20728 -17.20681 -17.20664 0.0000 0.0000 0.0000 0.0000
|
||||
115 0.00017 0.0 31.1 -17.20656 -17.20725 -17.20681 -17.20664 0.0000 0.0000 0.0000 0.0000
|
||||
116 0.00017 0.0 28.9 -17.20652 -17.20722 -17.20681 -17.20664 0.0000 0.0000 0.0000 0.0000
|
||||
117 0.00017 0.0 26.7 -17.20649 -17.20719 -17.20681 -17.20665 0.0000 0.0000 0.0000 0.0000
|
||||
118 0.00016 0.0 24.8 -17.20645 -17.20717 -17.20681 -17.20665 0.0000 0.0000 0.0000 0.0000
|
||||
119 0.00016 0.0 23.2 -17.20642 -17.20715 -17.20682 -17.20665 0.0000 0.0000 0.0000 0.0000
|
||||
120 0.00015 0.0 22.0 -17.20640 -17.20713 -17.20682 -17.20666 0.0000 0.0000 0.0000 0.0000
|
||||
121 0.00015 0.0 21.3 -17.20638 -17.20712 -17.20682 -17.20667 0.0000 0.0000 0.0000 0.0000
|
||||
122 0.00014 0.0 21.1 -17.20637 -17.20712 -17.20682 -17.20668 0.0000 0.0000 0.0000 0.0000
|
||||
123 0.00013 0.0 21.3 -17.20637 -17.20712 -17.20682 -17.20669 0.0000 0.0000 0.0000 0.0000
|
||||
124 0.00012 0.0 22.0 -17.20637 -17.20714 -17.20682 -17.20670 0.0000 0.0000 0.0000 0.0000
|
||||
125 0.00012 0.0 23.1 -17.20638 -17.20716 -17.20683 -17.20671 0.0000 0.0000 0.0000 0.0000
|
||||
126 0.00012 0.0 24.7 -17.20640 -17.20718 -17.20683 -17.20671 0.0000 0.0000 0.0000 0.0000
|
||||
127 0.00013 0.0 26.7 -17.20643 -17.20722 -17.20684 -17.20671 0.0000 0.0000 0.0000 0.0000
|
||||
128 0.00013 0.0 28.9 -17.20646 -17.20726 -17.20684 -17.20671 0.0000 0.0000 0.0000 0.0000
|
||||
129 0.00013 0.0 31.4 -17.20649 -17.20730 -17.20685 -17.20672 0.0000 0.0000 0.0000 0.0000
|
||||
130 0.00013 0.0 34.1 -17.20652 -17.20734 -17.20685 -17.20672 0.0000 0.0000 0.0000 0.0000
|
||||
131 0.00014 0.0 36.8 -17.20655 -17.20738 -17.20686 -17.20672 0.0000 0.0000 0.0000 0.0000
|
||||
132 0.00014 0.0 39.4 -17.20659 -17.20742 -17.20686 -17.20672 0.0000 0.0000 0.0000 0.0000
|
||||
133 0.00014 0.0 41.8 -17.20661 -17.20746 -17.20686 -17.20672 0.0000 0.0000 0.0000 0.0000
|
||||
134 0.00015 0.0 43.9 -17.20664 -17.20749 -17.20687 -17.20672 0.0000 0.0000 0.0000 0.0000
|
||||
135 0.00015 0.0 45.5 -17.20665 -17.20752 -17.20687 -17.20672 0.0000 0.0000 0.0000 0.0000
|
||||
136 0.00015 0.0 46.7 -17.20666 -17.20754 -17.20687 -17.20672 0.0000 0.0000 0.0000 0.0000
|
||||
137 0.00015 0.0 47.3 -17.20667 -17.20755 -17.20688 -17.20673 0.0000 0.0000 0.0000 0.0000
|
||||
138 0.00015 0.0 47.4 -17.20666 -17.20756 -17.20688 -17.20673 0.0000 0.0000 0.0000 0.0000
|
||||
139 0.00015 0.0 47.0 -17.20665 -17.20756 -17.20689 -17.20673 0.0000 0.0000 0.0000 0.0000
|
||||
140 0.00015 0.0 46.3 -17.20664 -17.20755 -17.20689 -17.20673 0.0000 0.0000 0.0000 0.0000
|
||||
141 0.00015 0.0 45.1 -17.20661 -17.20753 -17.20689 -17.20674 0.0000 0.0000 0.0000 0.0000
|
||||
142 0.00015 0.0 43.8 -17.20573 -17.20666 -17.20604 -17.20589 0.0000 0.0000 0.0000 0.0000
|
||||
143 0.00015 0.0 42.3 -17.20570 -17.20664 -17.20603 -17.20589 0.0000 0.0000 0.0000 0.0000
|
||||
144 0.00015 0.0 40.5 -17.20567 -17.20661 -17.20603 -17.20589 0.0000 0.0000 0.0000 0.0000
|
||||
145 0.00015 0.0 38.5 -17.20563 -17.20658 -17.20603 -17.20588 0.0000 0.0000 0.0000 0.0000
|
||||
146 0.00015 0.0 36.5 -17.20559 -17.20655 -17.20603 -17.20588 0.0000 0.0000 0.0000 0.0000
|
||||
147 0.00015 0.0 34.4 -17.20555 -17.20652 -17.20603 -17.20588 0.0000 0.0000 0.0000 0.0000
|
||||
148 0.00016 0.0 32.4 -17.20551 -17.20649 -17.20603 -17.20588 0.0000 0.0000 0.0000 0.0000
|
||||
149 0.00016 0.0 30.7 -17.20547 -17.20647 -17.20603 -17.20587 0.0000 0.0000 0.0000 0.0000
|
||||
150 0.00016 0.0 29.2 -17.20544 -17.20645 -17.20603 -17.20587 0.0000 0.0000 0.0000 0.0000
|
||||
151 0.00016 0.0 28.0 -17.20542 -17.20643 -17.20603 -17.20587 0.0000 0.0000 0.0000 0.0000
|
||||
152 0.00016 0.0 27.1 -17.20539 -17.20642 -17.20603 -17.20587 0.0000 0.0000 0.0000 0.0000
|
||||
153 0.00016 0.0 26.5 -17.20538 -17.20641 -17.20604 -17.20587 0.0000 0.0000 0.0000 0.0000
|
||||
154 0.00016 0.0 26.4 -17.20537 -17.20641 -17.20604 -17.20587 0.0000 0.0000 0.0000 0.0000
|
||||
155 0.00017 0.0 26.6 -17.20537 -17.20642 -17.20604 -17.20588 0.0000 0.0000 0.0000 0.0000
|
||||
156 0.00017 0.0 27.3 -17.20537 -17.20644 -17.20605 -17.20588 0.0000 0.0000 0.0000 0.0000
|
||||
157 0.00018 0.0 28.4 -17.20538 -17.20646 -17.20605 -17.20588 0.0000 0.0000 0.0000 0.0000
|
||||
158 0.00018 0.0 29.9 -17.20540 -17.20648 -17.20605 -17.20587 0.0000 0.0000 0.0000 0.0000
|
||||
159 0.00018 0.0 31.7 -17.20542 -17.20651 -17.20606 -17.20587 0.0000 0.0000 0.0000 0.0000
|
||||
160 0.00019 0.0 33.8 -17.20544 -17.20655 -17.20606 -17.20587 0.0000 0.0000 0.0000 0.0000
|
||||
161 0.00020 0.0 36.1 -17.20547 -17.20658 -17.20607 -17.20587 0.0000 0.0000 0.0000 0.0000
|
||||
162 0.00020 0.0 38.5 -17.20550 -17.20662 -17.20607 -17.20588 0.0000 0.0000 0.0000 0.0000
|
||||
163 0.00020 0.0 41.0 -17.20553 -17.20666 -17.20608 -17.20588 0.0000 0.0000 0.0000 0.0000
|
||||
164 0.00021 0.0 43.5 -17.20556 -17.20670 -17.20608 -17.20588 0.0000 0.0000 0.0000 0.0000
|
||||
165 0.00021 0.0 45.9 -17.20559 -17.20674 -17.20609 -17.20587 0.0000 0.0000 0.0000 0.0000
|
||||
166 0.00022 0.0 48.0 -17.20561 -17.20678 -17.20610 -17.20587 0.0000 0.0000 0.0000 0.0000
|
||||
167 0.00023 0.0 49.8 -17.20564 -17.20681 -17.20610 -17.20587 0.0000 0.0000 0.0000 0.0000
|
||||
168 0.00023 0.0 51.4 -17.20566 -17.20684 -17.20611 -17.20588 0.0000 0.0000 0.0000 0.0000
|
||||
169 0.00023 0.0 52.7 -17.20649 -17.20768 -17.20693 -17.20670 0.0000 0.0000 0.0000 0.0000
|
||||
170 0.00023 0.0 53.7 -17.20649 -17.20770 -17.20694 -17.20670 0.0000 0.0000 0.0000 0.0000
|
||||
171 0.00024 0.0 54.2 -17.20649 -17.20771 -17.20694 -17.20670 0.0000 0.0000 0.0000 0.0000
|
||||
172 0.00023 0.0 54.2 -17.20649 -17.20771 -17.20694 -17.20671 0.0000 0.0000 0.0000 0.0000
|
||||
173 0.00023 0.0 53.8 -17.20647 -17.20771 -17.20694 -17.20671 0.0000 0.0000 0.0000 0.0000
|
||||
174 0.00023 0.0 52.8 -17.20645 -17.20770 -17.20695 -17.20671 0.0000 0.0000 0.0000 0.0000
|
||||
175 0.00023 0.0 51.4 -17.20643 -17.20768 -17.20695 -17.20671 0.0000 0.0000 0.0000 0.0000
|
||||
176 0.00023 0.0 49.7 -17.20639 -17.20766 -17.20695 -17.20672 0.0000 0.0000 0.0000 0.0000
|
||||
177 0.00023 0.0 47.7 -17.20636 -17.20763 -17.20695 -17.20672 0.0000 0.0000 0.0000 0.0000
|
||||
178 0.00023 0.0 45.6 -17.20632 -17.20761 -17.20696 -17.20672 0.0000 0.0000 0.0000 0.0000
|
||||
179 0.00023 0.0 43.5 -17.20627 -17.20758 -17.20696 -17.20673 0.0000 0.0000 0.0000 0.0000
|
||||
180 0.00023 0.0 41.4 -17.20623 -17.20755 -17.20696 -17.20673 0.0000 0.0000 0.0000 0.0000
|
||||
181 0.00022 0.0 39.4 -17.20619 -17.20752 -17.20695 -17.20673 0.0000 0.0000 0.0000 0.0000
|
||||
182 0.00022 0.0 37.5 -17.20615 -17.20749 -17.20695 -17.20673 0.0000 0.0000 0.0000 0.0000
|
||||
183 0.00021 0.0 35.9 -17.20612 -17.20746 -17.20695 -17.20674 0.0000 0.0000 0.0000 0.0000
|
||||
184 0.00021 0.0 34.6 -17.20609 -17.20745 -17.20695 -17.20674 0.0000 0.0000 0.0000 0.0000
|
||||
185 0.00021 0.0 33.8 -17.20607 -17.20744 -17.20696 -17.20675 0.0000 0.0000 0.0000 0.0000
|
||||
186 0.00020 0.0 33.4 -17.20605 -17.20743 -17.20696 -17.20675 0.0000 0.0000 0.0000 0.0000
|
||||
187 0.00020 0.0 33.5 -17.20605 -17.20744 -17.20696 -17.20676 0.0000 0.0000 0.0000 0.0000
|
||||
188 0.00020 0.0 34.0 -17.20605 -17.20745 -17.20696 -17.20676 0.0000 0.0000 0.0000 0.0000
|
||||
189 0.00020 0.0 34.9 -17.20605 -17.20747 -17.20697 -17.20677 0.0000 0.0000 0.0000 0.0000
|
||||
190 0.00020 0.0 36.3 -17.20605 -17.20747 -17.20696 -17.20675 0.0000 0.0000 0.0000 0.0000
|
||||
191 0.00021 0.0 37.9 -17.20607 -17.20750 -17.20696 -17.20675 0.0000 0.0000 0.0000 0.0000
|
||||
192 0.00020 0.0 39.9 -17.20609 -17.20753 -17.20697 -17.20676 0.0000 0.0000 0.0000 0.0000
|
||||
193 0.00020 0.0 42.1 -17.20612 -17.20757 -17.20697 -17.20677 0.0000 0.0000 0.0000 0.0000
|
||||
194 0.00021 0.0 44.3 -17.20615 -17.20761 -17.20698 -17.20677 0.0000 0.0000 0.0000 0.0000
|
||||
195 0.00021 0.0 46.6 -17.20617 -17.20764 -17.20698 -17.20677 0.0000 0.0000 0.0000 0.0000
|
||||
196 0.00020 0.0 48.8 -17.20620 -17.20768 -17.20698 -17.20678 0.0000 0.0000 0.0000 0.0000
|
||||
197 0.00020 0.0 50.8 -17.20622 -17.20771 -17.20699 -17.20679 0.0000 0.0000 0.0000 0.0000
|
||||
198 0.00020 0.0 52.6 -17.20624 -17.20774 -17.20699 -17.20679 0.0000 0.0000 0.0000 0.0000
|
||||
199 0.00020 0.0 54.0 -17.20625 -17.20777 -17.20700 -17.20680 0.0000 0.0000 0.0000 0.0000
|
||||
101 0.00005 0.0 13.1 -17.20674 -17.20712 -17.20694 -17.20689 0.0000 0.0000 0.0000 0.0000
|
||||
102 0.00006 0.0 15.2 -17.20677 -17.20716 -17.20694 -17.20688 0.0000 0.0000 0.0000 0.0000
|
||||
103 0.00008 0.0 17.4 -17.20680 -17.20719 -17.20694 -17.20687 0.0000 0.0000 0.0000 0.0000
|
||||
104 0.00009 0.0 19.6 -17.20683 -17.20723 -17.20695 -17.20686 0.0000 0.0000 0.0000 0.0000
|
||||
105 0.00009 0.0 21.7 -17.20687 -17.20726 -17.20695 -17.20686 0.0000 0.0000 0.0000 0.0000
|
||||
106 0.00010 0.0 23.7 -17.20689 -17.20730 -17.20696 -17.20686 0.0000 0.0000 0.0000 0.0000
|
||||
107 0.00010 0.0 25.4 -17.20692 -17.20732 -17.20696 -17.20686 0.0000 0.0000 0.0000 0.0000
|
||||
108 0.00011 0.0 26.8 -17.20694 -17.20735 -17.20697 -17.20686 0.0000 0.0000 0.0000 0.0000
|
||||
109 0.00012 0.0 27.9 -17.20695 -17.20737 -17.20697 -17.20685 0.0000 0.0000 0.0000 0.0000
|
||||
110 0.00013 0.0 28.6 -17.20696 -17.20738 -17.20698 -17.20685 0.0000 0.0000 0.0000 0.0000
|
||||
111 0.00013 0.0 29.0 -17.20696 -17.20739 -17.20698 -17.20685 0.0000 0.0000 0.0000 0.0000
|
||||
112 0.00014 0.0 29.0 -17.20695 -17.20740 -17.20698 -17.20684 0.0000 0.0000 0.0000 0.0000
|
||||
113 0.00014 0.0 28.7 -17.20694 -17.20739 -17.20698 -17.20684 0.0000 0.0000 0.0000 0.0000
|
||||
114 0.00014 0.0 28.1 -17.20693 -17.20738 -17.20698 -17.20684 0.0000 0.0000 0.0000 0.0000
|
||||
115 0.00014 0.0 27.2 -17.20691 -17.20737 -17.20698 -17.20684 0.0000 0.0000 0.0000 0.0000
|
||||
116 0.00014 0.0 26.0 -17.20688 -17.20735 -17.20698 -17.20685 0.0000 0.0000 0.0000 0.0000
|
||||
117 0.00013 0.0 24.5 -17.20685 -17.20733 -17.20698 -17.20685 0.0000 0.0000 0.0000 0.0000
|
||||
118 0.00013 0.0 22.8 -17.20682 -17.20731 -17.20698 -17.20685 0.0000 0.0000 0.0000 0.0000
|
||||
119 0.00012 0.0 21.0 -17.20679 -17.20728 -17.20698 -17.20686 0.0000 0.0000 0.0000 0.0000
|
||||
120 0.00012 0.0 19.3 -17.20676 -17.20726 -17.20698 -17.20686 0.0000 0.0000 0.0000 0.0000
|
||||
121 0.00012 0.0 17.7 -17.20673 -17.20724 -17.20698 -17.20687 0.0000 0.0000 0.0000 0.0000
|
||||
122 0.00012 0.0 16.4 -17.20671 -17.20722 -17.20698 -17.20687 0.0000 0.0000 0.0000 0.0000
|
||||
123 0.00011 0.0 15.4 -17.20669 -17.20720 -17.20698 -17.20688 0.0000 0.0000 0.0000 0.0000
|
||||
124 0.00010 0.0 14.7 -17.20667 -17.20719 -17.20699 -17.20689 0.0000 0.0000 0.0000 0.0000
|
||||
125 0.00009 0.0 14.4 -17.20666 -17.20719 -17.20699 -17.20690 0.0000 0.0000 0.0000 0.0000
|
||||
126 0.00008 0.0 14.5 -17.20666 -17.20719 -17.20699 -17.20690 0.0000 0.0000 0.0000 0.0000
|
||||
127 0.00009 0.0 15.0 -17.20666 -17.20720 -17.20699 -17.20691 0.0000 0.0000 0.0000 0.0000
|
||||
128 0.00009 0.0 15.8 -17.20667 -17.20722 -17.20699 -17.20691 0.0000 0.0000 0.0000 0.0000
|
||||
129 0.00009 0.0 17.1 -17.20668 -17.20724 -17.20700 -17.20691 0.0000 0.0000 0.0000 0.0000
|
||||
130 0.00008 0.0 18.7 -17.20670 -17.20727 -17.20700 -17.20692 0.0000 0.0000 0.0000 0.0000
|
||||
131 0.00009 0.0 20.7 -17.20672 -17.20730 -17.20700 -17.20692 0.0000 0.0000 0.0000 0.0000
|
||||
132 0.00009 0.0 22.8 -17.20675 -17.20733 -17.20701 -17.20692 0.0000 0.0000 0.0000 0.0000
|
||||
133 0.00009 0.0 25.0 -17.20678 -17.20737 -17.20701 -17.20693 0.0000 0.0000 0.0000 0.0000
|
||||
134 0.00009 0.0 27.3 -17.20680 -17.20741 -17.20702 -17.20693 0.0000 0.0000 0.0000 0.0000
|
||||
135 0.00009 0.0 29.5 -17.20683 -17.20744 -17.20702 -17.20693 0.0000 0.0000 0.0000 0.0000
|
||||
136 0.00010 0.0 31.6 -17.20685 -17.20747 -17.20702 -17.20693 0.0000 0.0000 0.0000 0.0000
|
||||
137 0.00010 0.0 33.4 -17.20688 -17.20751 -17.20703 -17.20693 0.0000 0.0000 0.0000 0.0000
|
||||
138 0.00010 0.0 35.0 -17.20690 -17.20753 -17.20703 -17.20693 0.0000 0.0000 0.0000 0.0000
|
||||
139 0.00011 0.0 36.2 -17.20691 -17.20755 -17.20704 -17.20693 0.0000 0.0000 0.0000 0.0000
|
||||
140 0.00011 0.0 37.1 -17.20692 -17.20757 -17.20704 -17.20693 0.0000 0.0000 0.0000 0.0000
|
||||
141 0.00011 0.0 37.6 -17.20692 -17.20758 -17.20704 -17.20693 0.0000 0.0000 0.0000 0.0000
|
||||
142 0.00011 0.0 37.8 -17.20691 -17.20758 -17.20704 -17.20693 0.0000 0.0000 0.0000 0.0000
|
||||
143 0.00011 0.0 37.5 -17.20690 -17.20758 -17.20705 -17.20693 0.0000 0.0000 0.0000 0.0000
|
||||
144 0.00012 0.0 37.0 -17.20688 -17.20757 -17.20705 -17.20693 0.0000 0.0000 0.0000 0.0000
|
||||
145 0.00012 0.0 36.0 -17.20686 -17.20756 -17.20705 -17.20693 0.0000 0.0000 0.0000 0.0000
|
||||
146 0.00012 0.0 34.9 -17.20684 -17.20754 -17.20705 -17.20692 0.0000 0.0000 0.0000 0.0000
|
||||
147 0.00012 0.0 33.4 -17.20681 -17.20752 -17.20705 -17.20693 0.0000 0.0000 0.0000 0.0000
|
||||
148 0.00012 0.0 31.9 -17.20678 -17.20750 -17.20705 -17.20693 0.0000 0.0000 0.0000 0.0000
|
||||
149 0.00012 0.0 30.2 -17.20674 -17.20748 -17.20705 -17.20692 0.0000 0.0000 0.0000 0.0000
|
||||
150 0.00013 0.0 28.6 -17.20671 -17.20745 -17.20705 -17.20692 0.0000 0.0000 0.0000 0.0000
|
||||
151 0.00013 0.0 27.1 -17.20668 -17.20743 -17.20705 -17.20691 0.0000 0.0000 0.0000 0.0000
|
||||
152 0.00013 0.0 25.7 -17.20665 -17.20741 -17.20705 -17.20691 0.0000 0.0000 0.0000 0.0000
|
||||
153 0.00014 0.0 24.6 -17.20663 -17.20740 -17.20705 -17.20691 0.0000 0.0000 0.0000 0.0000
|
||||
154 0.00014 0.0 23.7 -17.20661 -17.20738 -17.20705 -17.20690 0.0000 0.0000 0.0000 0.0000
|
||||
155 0.00015 0.0 23.1 -17.20659 -17.20738 -17.20705 -17.20690 0.0000 0.0000 0.0000 0.0000
|
||||
156 0.00015 0.0 22.9 -17.20658 -17.20738 -17.20705 -17.20690 0.0000 0.0000 0.0000 0.0000
|
||||
157 0.00015 0.0 23.0 -17.20657 -17.20738 -17.20705 -17.20690 0.0000 0.0000 0.0000 0.0000
|
||||
158 0.00016 0.0 23.5 -17.20657 -17.20739 -17.20706 -17.20690 0.0000 0.0000 0.0000 0.0000
|
||||
159 0.00016 0.0 24.4 -17.20658 -17.20741 -17.20706 -17.20690 0.0000 0.0000 0.0000 0.0000
|
||||
160 0.00016 0.0 25.7 -17.20659 -17.20743 -17.20707 -17.20690 0.0000 0.0000 0.0000 0.0000
|
||||
161 0.00017 0.0 27.3 -17.20661 -17.20746 -17.20707 -17.20690 0.0000 0.0000 0.0000 0.0000
|
||||
162 0.00017 0.0 29.1 -17.20663 -17.20749 -17.20707 -17.20690 0.0000 0.0000 0.0000 0.0000
|
||||
163 0.00018 0.0 31.1 -17.20666 -17.20752 -17.20708 -17.20690 0.0000 0.0000 0.0000 0.0000
|
||||
164 0.00018 0.0 33.3 -17.20668 -17.20756 -17.20708 -17.20690 0.0000 0.0000 0.0000 0.0000
|
||||
165 0.00019 0.0 35.5 -17.20671 -17.20760 -17.20709 -17.20690 0.0000 0.0000 0.0000 0.0000
|
||||
166 0.00019 0.0 37.8 -17.20674 -17.20763 -17.20710 -17.20690 0.0000 0.0000 0.0000 0.0000
|
||||
167 0.00020 0.0 39.9 -17.20676 -17.20767 -17.20710 -17.20691 0.0000 0.0000 0.0000 0.0000
|
||||
168 0.00020 0.0 41.9 -17.20679 -17.20770 -17.20711 -17.20691 0.0000 0.0000 0.0000 0.0000
|
||||
169 0.00020 0.0 43.7 -17.20681 -17.20773 -17.20711 -17.20691 0.0000 0.0000 0.0000 0.0000
|
||||
170 0.00020 0.0 45.1 -17.20682 -17.20776 -17.20712 -17.20691 0.0000 0.0000 0.0000 0.0000
|
||||
171 0.00021 0.0 46.3 -17.20683 -17.20778 -17.20712 -17.20692 0.0000 0.0000 0.0000 0.0000
|
||||
172 0.00021 0.0 47.1 -17.20684 -17.20780 -17.20713 -17.20692 0.0000 0.0000 0.0000 0.0000
|
||||
173 0.00021 0.0 47.4 -17.20684 -17.20780 -17.20713 -17.20692 0.0000 0.0000 0.0000 0.0000
|
||||
174 0.00021 0.0 47.4 -17.20683 -17.20781 -17.20713 -17.20692 0.0000 0.0000 0.0000 0.0000
|
||||
175 0.00021 0.0 47.0 -17.20681 -17.20780 -17.20713 -17.20693 0.0000 0.0000 0.0000 0.0000
|
||||
176 0.00021 0.0 46.2 -17.20679 -17.20779 -17.20714 -17.20693 0.0000 0.0000 0.0000 0.0000
|
||||
177 0.00021 0.0 45.1 -17.20677 -17.20778 -17.20714 -17.20693 0.0000 0.0000 0.0000 0.0000
|
||||
178 0.00020 0.0 43.7 -17.20674 -17.20776 -17.20714 -17.20693 0.0000 0.0000 0.0000 0.0000
|
||||
179 0.00020 0.0 42.1 -17.20671 -17.20774 -17.20714 -17.20694 0.0000 0.0000 0.0000 0.0000
|
||||
180 0.00020 0.0 40.4 -17.20668 -17.20772 -17.20714 -17.20694 0.0000 0.0000 0.0000 0.0000
|
||||
181 0.00020 0.0 38.6 -17.20664 -17.20769 -17.20714 -17.20694 0.0000 0.0000 0.0000 0.0000
|
||||
182 0.00020 0.0 36.9 -17.20661 -17.20767 -17.20714 -17.20695 0.0000 0.0000 0.0000 0.0000
|
||||
183 0.00019 0.0 35.3 -17.20657 -17.20765 -17.20715 -17.20695 0.0000 0.0000 0.0000 0.0000
|
||||
184 0.00019 0.0 33.9 -17.20654 -17.20763 -17.20715 -17.20695 0.0000 0.0000 0.0000 0.0000
|
||||
185 0.00019 0.0 32.7 -17.20652 -17.20761 -17.20715 -17.20696 0.0000 0.0000 0.0000 0.0000
|
||||
186 0.00019 0.0 31.9 -17.20650 -17.20760 -17.20715 -17.20696 0.0000 0.0000 0.0000 0.0000
|
||||
187 0.00019 0.0 31.4 -17.20648 -17.20760 -17.20715 -17.20697 0.0000 0.0000 0.0000 0.0000
|
||||
188 0.00019 0.0 31.4 -17.20647 -17.20760 -17.20715 -17.20697 0.0000 0.0000 0.0000 0.0000
|
||||
189 0.00018 0.0 31.7 -17.20647 -17.20761 -17.20716 -17.20697 0.0000 0.0000 0.0000 0.0000
|
||||
190 0.00018 0.0 32.4 -17.20647 -17.20762 -17.20716 -17.20698 0.0000 0.0000 0.0000 0.0000
|
||||
191 0.00018 0.0 33.4 -17.20648 -17.20764 -17.20716 -17.20698 0.0000 0.0000 0.0000 0.0000
|
||||
192 0.00018 0.0 34.7 -17.20649 -17.20766 -17.20717 -17.20699 0.0000 0.0000 0.0000 0.0000
|
||||
193 0.00018 0.0 36.3 -17.20650 -17.20769 -17.20717 -17.20699 0.0000 0.0000 0.0000 0.0000
|
||||
194 0.00018 0.0 38.0 -17.20652 -17.20772 -17.20718 -17.20700 0.0000 0.0000 0.0000 0.0000
|
||||
195 0.00018 0.0 39.9 -17.20654 -17.20775 -17.20719 -17.20700 0.0000 0.0000 0.0000 0.0000
|
||||
196 0.00019 0.0 41.8 -17.20657 -17.20779 -17.20719 -17.20700 0.0000 0.0000 0.0000 0.0000
|
||||
197 0.00019 0.0 43.6 -17.20659 -17.20782 -17.20719 -17.20701 0.0000 0.0000 0.0000 0.0000
|
||||
198 0.00019 0.0 45.3 -17.20660 -17.20785 -17.20720 -17.20701 0.0000 0.0000 0.0000 0.0000
|
||||
199 0.00019 0.0 46.9 -17.20662 -17.20787 -17.20720 -17.20701 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
* Physical Quantities at step: 200
|
||||
|
||||
|
|
@ -614,21 +614,21 @@
|
|||
|
||||
|
||||
|
||||
total energy = -17.20626 Hartree a.u.
|
||||
kinetic energy = 7.82500 Hartree a.u.
|
||||
electrostatic energy = -23.59810 Hartree a.u.
|
||||
esr = 0.00128 Hartree a.u.
|
||||
total energy = -17.20663 Hartree a.u.
|
||||
kinetic energy = 7.83081 Hartree a.u.
|
||||
electrostatic energy = -23.60325 Hartree a.u.
|
||||
esr = 0.00132 Hartree a.u.
|
||||
eself = 30.31961 Hartree a.u.
|
||||
pseudopotential energy = -1.74888 Hartree a.u.
|
||||
n-l pseudopotential energy = 4.50850 Hartree a.u.
|
||||
exchange-correlation energy = -4.19278 Hartree a.u.
|
||||
pseudopotential energy = -1.75113 Hartree a.u.
|
||||
n-l pseudopotential energy = 4.51211 Hartree a.u.
|
||||
exchange-correlation energy = -4.19517 Hartree a.u.
|
||||
average potential = 0.00000 Hartree a.u.
|
||||
|
||||
|
||||
|
||||
Eigenvalues (eV), kp = 1 , spin = 1
|
||||
|
||||
-25.08 -12.78 -9.20 -7.15
|
||||
-25.10 -12.77 -9.21 -7.16
|
||||
|
||||
CELL_PARAMETERS
|
||||
20.00000000 0.00000000 0.00000000
|
||||
|
|
@ -646,58 +646,58 @@
|
|||
0.00000000 0.00000000 0.00000000
|
||||
|
||||
ATOMIC_POSITIONS
|
||||
O 0.450746E-02 0.200633E-01 -0.400933E-01
|
||||
H 0.178513E+01 -0.394392E+00 0.344658E+00
|
||||
H -0.906509E-01 0.183998E+01 0.296935E+00
|
||||
O 0.990755E-02 0.995800E-02 -0.316367E-01
|
||||
H 0.183079E+01 -0.222659E+00 0.250057E+00
|
||||
H -0.222713E+00 0.182993E+01 0.256230E+00
|
||||
|
||||
ATOMIC_VELOCITIES
|
||||
O -0.101708E-04 -0.148317E-04 -0.654611E-04
|
||||
H 0.280791E-03 -0.122417E-03 0.509199E-03
|
||||
H -0.118058E-03 0.359724E-03 0.538178E-03
|
||||
O -0.123128E-04 -0.120928E-04 -0.632574E-04
|
||||
H 0.281404E-03 -0.852649E-04 0.505088E-03
|
||||
H -0.843988E-04 0.278750E-03 0.507031E-03
|
||||
|
||||
Forces acting on atoms (au):
|
||||
O 0.527717E-02 -0.397049E-02 0.843738E-02
|
||||
H -0.111623E-02 -0.950213E-04 0.668305E-04
|
||||
H -0.158057E-02 0.496658E-02 0.111026E-02
|
||||
O -0.872124E-03 -0.818571E-03 0.728963E-02
|
||||
H 0.335030E-02 -0.194886E-02 0.872804E-03
|
||||
H -0.195218E-02 0.335608E-02 0.861255E-03
|
||||
|
||||
|
||||
Partial temperatures (for each ionic specie)
|
||||
Species Temp (K) Mean Square Displacement (a.u.)
|
||||
1 14.15 0.0017
|
||||
2 75.42 0.1280
|
||||
1 13.20 0.0010
|
||||
2 65.58 0.0641
|
||||
|
||||
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||||
200 0.00020 0.0 55.0 -17.20626 -17.20778 -17.20700 -17.20680 0.0000 0.0000 0.0000 0.0000
|
||||
200 0.00019 0.0 48.1 -17.20663 -17.20789 -17.20721 -17.20701 0.0000 0.0000 0.0000 0.0000
|
||||
|
||||
|
||||
averaged quantities :
|
||||
ekinc ekin epot etot tempp
|
||||
0.00013 7.82295 -29.53991 -17.20625 30.3
|
||||
initialize : 2.57s CPU
|
||||
total_time : 371.05s CPU ( 200 calls, 1.855 s avg)
|
||||
0.00009 7.82456 -29.54234 -17.20660 20.7
|
||||
initialize : 2.49s CPU
|
||||
total_time : 368.87s CPU ( 200 calls, 1.844 s avg)
|
||||
formf : 0.18s CPU
|
||||
rhoofr : 71.78s CPU ( 200 calls, 0.359 s avg)
|
||||
vofrho : 218.91s CPU ( 200 calls, 1.095 s avg)
|
||||
calphi : 0.97s CPU ( 200 calls, 0.005 s avg)
|
||||
ortho : 2.21s CPU ( 200 calls, 0.011 s avg)
|
||||
updatc : 0.56s CPU ( 200 calls, 0.003 s avg)
|
||||
rhoofr : 71.53s CPU ( 200 calls, 0.358 s avg)
|
||||
vofrho : 217.18s CPU ( 200 calls, 1.086 s avg)
|
||||
calphi : 1.11s CPU ( 200 calls, 0.006 s avg)
|
||||
ortho : 2.22s CPU ( 200 calls, 0.011 s avg)
|
||||
updatc : 0.65s CPU ( 200 calls, 0.003 s avg)
|
||||
newd : 1.37s CPU ( 200 calls, 0.007 s avg)
|
||||
calbec : 0.02s CPU ( 201 calls, 0.000 s avg)
|
||||
prefor : 0.96s CPU ( 400 calls, 0.002 s avg)
|
||||
strucf : 1.20s CPU ( 201 calls, 0.006 s avg)
|
||||
nlfl : 0.01s CPU ( 200 calls, 0.000 s avg)
|
||||
nlfq : 2.83s CPU ( 200 calls, 0.014 s avg)
|
||||
rhov : 18.24s CPU ( 200 calls, 0.091 s avg)
|
||||
nlsm1 : 1.68s CPU ( 601 calls, 0.003 s avg)
|
||||
nlsm2 : 2.82s CPU ( 200 calls, 0.014 s avg)
|
||||
fft : 120.99s CPU ( 1800 calls, 0.067 s avg)
|
||||
ffts : 27.32s CPU ( 400 calls, 0.068 s avg)
|
||||
fftw : 40.24s CPU ( 1200 calls, 0.034 s avg)
|
||||
fftb : 1.16s CPU ( 15030 calls, 0.000 s avg)
|
||||
calbec : 0.01s CPU ( 201 calls, 0.000 s avg)
|
||||
prefor : 0.83s CPU ( 400 calls, 0.002 s avg)
|
||||
strucf : 1.33s CPU ( 201 calls, 0.007 s avg)
|
||||
nlfl : 0.00s CPU ( 200 calls, 0.000 s avg)
|
||||
nlfq : 2.68s CPU ( 200 calls, 0.013 s avg)
|
||||
rhov : 18.11s CPU ( 200 calls, 0.091 s avg)
|
||||
nlsm1 : 1.71s CPU ( 601 calls, 0.003 s avg)
|
||||
nlsm2 : 2.68s CPU ( 200 calls, 0.013 s avg)
|
||||
fft : 120.00s CPU ( 1800 calls, 0.067 s avg)
|
||||
ffts : 26.85s CPU ( 400 calls, 0.067 s avg)
|
||||
fftw : 39.92s CPU ( 1200 calls, 0.033 s avg)
|
||||
fftb : 1.08s CPU ( 15030 calls, 0.000 s avg)
|
||||
rsg : 0.01s CPU ( 200 calls, 0.000 s avg)
|
||||
|
||||
writing restart file: .//h2o_mol_51.save
|
||||
restart file written in 3.693 sec.
|
||||
restart file written in 3.663 sec.
|
||||
|
||||
|
||||
|
||||
|
|
@ -705,13 +705,13 @@
|
|||
|
||||
|
||||
|
||||
CP : 6m23.41s CPU time
|
||||
CP : 6m21.05s CPU time
|
||||
|
||||
|
||||
This run was terminated on: 4:42:58 10Nov2005
|
||||
This run was terminated on: 4:39:26 12Nov2005
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
ELAPSED SECONDS: 384.0
|
||||
ELAPSED SECONDS: 382.0
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue