./iterations/neb0_image09_iter19_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 01:44:09
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.352 0.538- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.319 0.599 0.615- 94 1.62 39 1.62 99 1.63 51 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.841 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.657 0.653- 97 1.65 92 1.65 82 1.67 62 1.69
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.545 0.217 0.654- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.622 0.486 0.722- 101 1.64 95 1.64 92 1.66 100 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.308 0.189 0.553- 3 1.64 7 1.66
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.354 0.443 0.596- 10 1.62 7 1.64
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.192 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.076 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.374 0.688 0.561- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.943 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.934 0.546 0.677- 29 1.68 24 1.69
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.200 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.147 0.663- 30 1.63 3 1.64
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.824 0.719 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.593- 17 1.66 28 1.71
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.68
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.519- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.671 0.571 0.664- 24 1.65 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.675- 117 0.97 10 1.62
95 0.563 0.336 0.701- 30 1.61 31 1.64
96 0.545 0.277 0.588- 110 0.98 30 1.65
97 0.832 0.782 0.699- 112 0.97 24 1.65
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.160 0.651 0.622- 114 0.98 10 1.63
100 0.757 0.434 0.760- 115 0.97 31 1.66
101 0.527 0.572 0.767- 116 0.96 31 1.64
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.614 0.233 0.563- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.770 0.860 0.695- 97 0.97
113 0.146 0.267 0.673- 98 0.98
114 0.107 0.618 0.654- 99 0.98
115 0.829 0.500 0.766- 100 0.97
116 0.551 0.558 0.807- 101 0.96
117 0.372 0.686 0.704- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.304301540 0.089384360 0.609428320
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.341046260 0.351605370 0.537617910
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.318560940 0.599127020 0.615100910
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339538570 0.840743090 0.538743940
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812565460 0.122090860 0.616657380
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831522500 0.353780040 0.536176810
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814717950 0.656783820 0.653035190
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834701360 0.856598250 0.545151650
0.964284560 0.388794130 0.650531660
0.544960420 0.217320550 0.653625420
0.622155430 0.485733080 0.721769700
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307503720 0.188928810 0.552872760
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353989550 0.442997000 0.596113230
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191585500 0.405923230 0.514716920
0.260968990 0.073721060 0.356579720
0.150875290 0.075588100 0.636857790
0.007642540 0.148162020 0.336411780
0.895832820 0.231616190 0.657606590
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374481320 0.687988080 0.560612390
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371853930 0.943015320 0.592096610
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180822990 0.867945860 0.519861640
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.934466680 0.545929300 0.677087270
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.781195610 0.200156700 0.555790120
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914364740 0.430359020 0.586283270
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699705670 0.437260360 0.514714610
0.752439570 0.100971920 0.360115750
0.667853950 0.096060990 0.651572410
0.501895550 0.189427200 0.338209490
0.394906130 0.147419760 0.663361360
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.824011130 0.719100790 0.586780170
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885424520 0.978708290 0.593411480
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687275660 0.908838500 0.519486820
0.769855280 0.625497020 0.360065400
0.671400510 0.571279810 0.664008400
0.513820880 0.684917630 0.334504850
0.398645670 0.619263830 0.675214060
0.563491910 0.336434350 0.700821930
0.544634000 0.277300900 0.587640020
0.831656960 0.782404200 0.699411340
0.121005790 0.364861600 0.671886240
0.159750650 0.650590360 0.621751070
0.756601140 0.433864480 0.759640820
0.527355640 0.571699180 0.767112230
0.096791500 0.115537260 0.107740110
0.193364540 0.301292740 0.073019520
0.089579700 0.615576420 0.110035070
0.203678490 0.791602890 0.071338170
0.585996230 0.087408040 0.108517420
0.682739690 0.267541050 0.072060390
0.586266540 0.587110340 0.108789430
0.688228400 0.765275110 0.071383700
0.613995900 0.233122630 0.563241790
0.081299640 0.018452180 0.618362680
0.770169740 0.860482350 0.695459960
0.145835520 0.267309930 0.672623400
0.106665160 0.617512210 0.654365270
0.829418390 0.499629650 0.766164530
0.550940550 0.557569010 0.806567210
0.372248460 0.686398690 0.703814450
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000
Length of vectors
0.051311944 0.051311944 0.042684551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.051312 0.000000 0.000000 1.000000
0.000000 0.051312 0.000000 1.000000
0.051312 0.051312 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339
number of dos NEDOS = 301 number of ions NIONS = 117
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 276480
max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355
dimension x,y,z NGX = 48 NGY = 48 NGZ = 120
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240
support grid NGXF= 96 NGYF= 96 NGZF= 240
ions per type = 31 70 16
NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 15.89 38.20*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.217E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 560.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.74E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 19.01 128.30
Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530
Thomas-Fermi vector in A = 2.167957
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 59
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.05131194 0.00000000 0.00000000 0.250
0.00000000 0.05131194 0.00000000 0.250
0.05131194 0.05131194 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12179140 0.13152380 0.38629400
0.36746055 0.12542235 0.30742974
0.30430154 0.08938436 0.60942832
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34104626 0.35160537 0.53761791
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31856094 0.59912702 0.61510091
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33953857 0.84074309 0.53874394
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81256546 0.12209086 0.61665738
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83152250 0.35378004 0.53617681
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81471795 0.65678382 0.65303519
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83470136 0.85659825 0.54515165
0.96428456 0.38879413 0.65053166
0.54496042 0.21732055 0.65362542
0.62215543 0.48573308 0.72176970
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30750372 0.18892881 0.55287276
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35398955 0.44299700 0.59611323
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19158550 0.40592323 0.51471692
0.26096899 0.07372106 0.35657972
0.15087529 0.07558810 0.63685779
0.00764254 0.14816202 0.33641178
0.89583282 0.23161619 0.65760659
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37448132 0.68798808 0.56061239
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37185393 0.94301532 0.59209661
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18082299 0.86794586 0.51986164
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93446668 0.54592930 0.67708727
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78119561 0.20015670 0.55579012
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91436474 0.43035902 0.58628327
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69970567 0.43726036 0.51471461
0.75243957 0.10097192 0.36011575
0.66785395 0.09606099 0.65157241
0.50189555 0.18942720 0.33820949
0.39490613 0.14741976 0.66336136
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82401113 0.71910079 0.58678017
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88542452 0.97870829 0.59341148
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68727566 0.90883850 0.51948682
0.76985528 0.62549702 0.36006540
0.67140051 0.57127981 0.66400840
0.51382088 0.68491763 0.33450485
0.39864567 0.61926383 0.67521406
0.56349191 0.33643435 0.70082193
0.54463400 0.27730090 0.58764002
0.83165696 0.78240420 0.69941134
0.12100579 0.36486160 0.67188624
0.15975065 0.65059036 0.62175107
0.75660114 0.43386448 0.75964082
0.52735564 0.57169918 0.76711223
0.09679150 0.11553726 0.10774011
0.19336454 0.30129274 0.07301952
0.08957970 0.61557642 0.11003507
0.20367849 0.79160289 0.07133817
0.58599623 0.08740804 0.10851742
0.68273969 0.26754105 0.07206039
0.58626654 0.58711034 0.10878943
0.68822840 0.76527511 0.07138370
0.61399590 0.23312263 0.56324179
0.08129964 0.01845218 0.61836268
0.77016974 0.86048235 0.69545996
0.14583552 0.26730993 0.67262340
0.10666516 0.61751221 0.65436527
0.82941839 0.49962965 0.76616453
0.55094055 0.55756901 0.80656721
0.37224846 0.68639869 0.70381445
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96521158 0.87098981 14.27749166
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32326389 3.42615524 12.59514036
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.10415974 5.83808540 14.41038729
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30857248 8.19246971 12.62152063
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91789786 1.18969241 14.44685177
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10262133 3.44734592 12.56137873
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93887241 6.39991171 15.29909946
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13359716 8.34696746 12.77163841
9.39629732 3.78853442 15.24044756
5.31026872 2.11764098 15.31292718
6.06248160 4.73313857 16.90938957
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99641465 1.84098278 12.95252610
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44938745 4.31670453 13.96555000
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86687042 3.95544585 12.05862329
2.54296535 0.71836160 8.35383557
1.47017711 0.73655463 14.92010051
0.07447136 1.44373813 7.88134753
8.72928166 2.25694227 15.40619676
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64906582 6.70397601 13.13384768
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62346369 9.18904304 13.87144991
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.76199708 8.45754220 12.17915215
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.10574236 5.31970980 15.86258389
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61222001 1.95039093 13.02087308
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90986262 4.19355601 13.73525684
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81815595 4.26080487 12.05856917
7.33201195 0.98390270 8.43667655
6.50778260 0.93604903 15.26482992
4.89063085 1.84583925 7.92346370
3.84809170 1.43650532 15.54101767
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02942813 7.00714821 13.74689805
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62785986 9.53684676 13.90225426
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69703396 8.85601317 12.17037098
7.50171620 6.09504312 8.43549697
6.54234142 5.56673328 15.55617631
5.00683508 6.67405656 7.83667258
3.88453098 6.03430492 15.81869893
5.49084549 3.27832397 16.41863191
5.30708798 2.70210871 13.76704234
8.10393155 7.62399689 16.38558506
1.17911914 3.55532819 15.74073583
1.55666145 6.33956066 14.56618511
7.37256362 4.22771433 17.79662205
5.13872211 5.57081975 17.97165985
0.94316735 1.12583203 2.52410082
1.88420595 2.93589287 1.71067795
0.87289326 5.99837362 2.57786641
1.98470838 7.71363187 1.67128782
5.71013478 0.85173191 2.54231139
6.65283402 2.60700560 1.68820776
5.71276877 5.72099103 2.54868395
6.70631776 7.45708556 1.67235448
5.98297253 2.27162151 13.19544842
0.79220971 0.17980395 14.48680299
7.50478040 8.38481537 16.29301340
1.42106797 2.60475350 15.75800578
1.03937945 6.01723658 15.33026015
8.08211821 4.86855119 17.94945744
5.36854102 5.43313086 18.89599849
3.62730811 6.68848848 16.48873971
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426144. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12078. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 1353 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4235648E+04 (-0.2386191E+05)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -76254.64974021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83599539
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01439485
eigenvalues EBANDS = -1929.70722205
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.64814881 eV
energy without entropy = 4235.63375396 energy(sigma->0) = 4235.64335053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4662255E+04 (-0.4561794E+04)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -76254.64974021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83599539
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01502305
eigenvalues EBANDS = -6591.96276076
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.60676170 eV
energy without entropy = -426.62178475 energy(sigma->0) = -426.61176939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5161998E+03 (-0.5139976E+03)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -76254.64974021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83599539
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16803822
eigenvalues EBANDS = -7108.31553098
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.80651674 eV
energy without entropy = -942.97455496 energy(sigma->0) = -942.86252948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1237380E+02 (-0.1232818E+02)
number of electron 560.0000000 magnetization
augmentation part 560.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -76254.64974021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83599539
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17296020
eigenvalues EBANDS = -7120.69425474
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.18031853 eV
energy without entropy = -955.35327873 energy(sigma->0) = -955.23797193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4074941E+00 (-0.4069551E+00)
number of electron 560.0000453 magnetization
augmentation part 51.8806559 magnetization
Broyden mixing:
rms(total) = 0.81200E+01 rms(broyden)= 0.81144E+01
rms(prec ) = 0.84327E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -76254.64974021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83599539
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17261525
eigenvalues EBANDS = -7121.10140386
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.58781260 eV
energy without entropy = -955.76042785 energy(sigma->0) = -955.64535102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079748E+03 (-0.4714160E+02)
number of electron 560.0000378 magnetization
augmentation part 42.2400432 magnetization
Broyden mixing:
rms(total) = 0.37600E+01 rms(broyden)= 0.37577E+01
rms(prec ) = 0.37936E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
1.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -77579.27039176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.67987671
PAW double counting = 45875.30803934 -45478.66520719
entropy T*S EENTRO = 0.06625139
eigenvalues EBANDS = -5748.54352742
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.61298351 eV
energy without entropy = -847.67923490 energy(sigma->0) = -847.63506730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.5887886E+00 (-0.1470335E+01)
number of electron 560.0000376 magnetization
augmentation part 41.5604989 magnetization
Broyden mixing:
rms(total) = 0.14780E+01 rms(broyden)= 0.14777E+01
rms(prec ) = 0.15085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2845
1.2845 1.2845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -77797.94220314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.80034250
PAW double counting = 65444.16979745 -65047.20133368
entropy T*S EENTRO = 0.11056335
eigenvalues EBANDS = -5540.77333686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02419496 eV
energy without entropy = -847.13475830 energy(sigma->0) = -847.06104941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.3192956E+00 (-0.2032173E+00)
number of electron 560.0000382 magnetization
augmentation part 41.7732190 magnetization
Broyden mixing:
rms(total) = 0.61708E+00 rms(broyden)= 0.61695E+00
rms(prec ) = 0.63791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
1.0621 1.0621 2.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -77913.00013461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.85463354
PAW double counting = 75777.57836745 -75380.64203491
entropy T*S EENTRO = 0.04360517
eigenvalues EBANDS = -5429.35131139
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70489934 eV
energy without entropy = -846.74850450 energy(sigma->0) = -846.71943439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) : 0.6919341E-01 (-0.9565481E-01)
number of electron 560.0000381 magnetization
augmentation part 41.7102817 magnetization
Broyden mixing:
rms(total) = 0.17125E+00 rms(broyden)= 0.17100E+00
rms(prec ) = 0.18609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
2.4644 1.1159 1.1159 0.7416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -78032.59005372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.69371697
PAW double counting = 82404.36609766 -82007.95259791
entropy T*S EENTRO = 0.03112549
eigenvalues EBANDS = -5313.99596984
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63570593 eV
energy without entropy = -846.66683142 energy(sigma->0) = -846.64608109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.3835517E-01 (-0.1988651E-01)
number of electron 560.0000380 magnetization
augmentation part 41.6747403 magnetization
Broyden mixing:
rms(total) = 0.11816E+00 rms(broyden)= 0.11804E+00
rms(prec ) = 0.12985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
2.5178 1.2126 1.0947 0.8112 0.8112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -78066.60907970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.90736873
PAW double counting = 83151.91110186 -82755.54735065
entropy T*S EENTRO = 0.04186533
eigenvalues EBANDS = -5281.11323176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59735076 eV
energy without entropy = -846.63921609 energy(sigma->0) = -846.61130587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.1277360E-01 (-0.7741470E-02)
number of electron 560.0000380 magnetization
augmentation part 41.6714577 magnetization
Broyden mixing:
rms(total) = 0.96014E-01 rms(broyden)= 0.95650E-01
rms(prec ) = 0.10875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
2.5396 1.4189 1.0445 0.9312 0.9312 0.4353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -78082.45980887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17912244
PAW double counting = 83016.40524011 -82619.98821161
entropy T*S EENTRO = 0.05655744
eigenvalues EBANDS = -5265.58945210
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58457717 eV
energy without entropy = -846.64113461 energy(sigma->0) = -846.60342965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) : 0.2062938E-01 (-0.2354317E-02)
number of electron 560.0000380 magnetization
augmentation part 41.6698869 magnetization
Broyden mixing:
rms(total) = 0.57750E-01 rms(broyden)= 0.57432E-01
rms(prec ) = 0.71084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2250
2.4938 2.0004 0.9224 0.9224 0.9307 0.9307 0.3745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -78092.13517833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33497249
PAW double counting = 82804.31591867 -82407.85049955
entropy T*S EENTRO = 0.08232471
eigenvalues EBANDS = -5256.12346119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56394778 eV
energy without entropy = -846.64627249 energy(sigma->0) = -846.59138935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) : 0.1351284E-01 (-0.3969258E-02)
number of electron 560.0000381 magnetization
augmentation part 41.6693042 magnetization
Broyden mixing:
rms(total) = 0.11843E+00 rms(broyden)= 0.11791E+00
rms(prec ) = 0.13983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1410
2.3608 2.3608 1.0321 1.0321 0.8672 0.8672 0.3609 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -78101.57952773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43822438
PAW double counting = 82530.43399438 -82133.91378327
entropy T*S EENTRO = 0.11536289
eigenvalues EBANDS = -5246.85668102
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55043494 eV
energy without entropy = -846.66579783 energy(sigma->0) = -846.58888924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) : 0.1816738E-01 (-0.2907601E-02)
number of electron 560.0000380 magnetization
augmentation part 41.6654128 magnetization
Broyden mixing:
rms(total) = 0.44267E-01 rms(broyden)= 0.43373E-01
rms(prec ) = 0.53876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0554
2.4734 2.1325 0.9990 0.9990 0.9135 0.9135 0.5175 0.2750 0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -78106.60398388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47836067
PAW double counting = 82453.90883550 -82057.37459878
entropy T*S EENTRO = 0.13193958
eigenvalues EBANDS = -5241.88479608
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53226756 eV
energy without entropy = -846.66420715 energy(sigma->0) = -846.57624742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.1635974E-02 (-0.1885895E-02)
number of electron 560.0000380 magnetization
augmentation part 41.6681946 magnetization
Broyden mixing:
rms(total) = 0.29616E-01 rms(broyden)= 0.29506E-01
rms(prec ) = 0.39203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0402
2.5355 1.8680 1.1774 1.1774 1.0227 0.7905 0.6127 0.6127 0.3361 0.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -78109.84188122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49320735
PAW double counting = 82464.93975372 -82068.39751796
entropy T*S EENTRO = 0.13582144
eigenvalues EBANDS = -5238.67199034
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53063159 eV
energy without entropy = -846.66645303 energy(sigma->0) = -846.57590540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.1858820E-02 (-0.5970696E-03)
number of electron 560.0000379 magnetization
augmentation part 41.6699501 magnetization
Broyden mixing:
rms(total) = 0.34131E-01 rms(broyden)= 0.34015E-01
rms(prec ) = 0.42796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0396
2.5568 1.5200 1.5200 1.3494 1.1071 0.8191 0.7796 0.7796 0.4328 0.2857
0.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -78117.21631876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54372690
PAW double counting = 82458.60401056 -82062.04912755
entropy T*S EENTRO = 0.13971058
eigenvalues EBANDS = -5231.36274991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52877277 eV
energy without entropy = -846.66848335 energy(sigma->0) = -846.57534296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) :-0.1329064E-02 (-0.1789800E-02)
number of electron 560.0000380 magnetization
augmentation part 41.6672090 magnetization
Broyden mixing:
rms(total) = 0.33413E-01 rms(broyden)= 0.33090E-01
rms(prec ) = 0.47975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0328
2.5576 2.2124 1.3292 1.3292 0.9851 0.9851 0.7009 0.7009 0.6802 0.3794
0.2668 0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -78122.02273240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57593744
PAW double counting = 82461.75934815 -82065.20426206
entropy T*S EENTRO = 0.13973223
eigenvalues EBANDS = -5226.59010062
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53010183 eV
energy without entropy = -846.66983406 energy(sigma->0) = -846.57667924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.5460892E-03 (-0.2232231E-02)
number of electron 560.0000379 magnetization
augmentation part 41.6676556 magnetization
Broyden mixing:
rms(total) = 0.31711E-01 rms(broyden)= 0.31236E-01
rms(prec ) = 0.41438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0407
2.5930 2.5930 1.4072 1.4072 1.0568 1.0568 0.7540 0.7540 0.5490 0.5490
0.3378 0.2356 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -78132.20006358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63638522
PAW double counting = 82379.83860818 -81983.25949073
entropy T*S EENTRO = 0.14359962
eigenvalues EBANDS = -5216.50056989
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52955574 eV
energy without entropy = -846.67315537 energy(sigma->0) = -846.57742229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3453220E-03 (-0.5556424E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6659432 magnetization
Broyden mixing:
rms(total) = 0.26927E-01 rms(broyden)= 0.26894E-01
rms(prec ) = 0.32860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0380
2.5304 2.5304 1.7051 1.7051 1.0459 1.0459 0.7671 0.7671 0.6055 0.6055
0.3656 0.3656 0.2467 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -78137.83204374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65987193
PAW double counting = 82334.06043480 -81937.47066580
entropy T*S EENTRO = 0.14387423
eigenvalues EBANDS = -5210.90334792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52990107 eV
energy without entropy = -846.67377530 energy(sigma->0) = -846.57785914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) :-0.9526364E-03 (-0.3560210E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6668706 magnetization
Broyden mixing:
rms(total) = 0.14373E-01 rms(broyden)= 0.14144E-01
rms(prec ) = 0.19237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0823
2.8106 2.5439 1.9458 1.9458 1.0744 1.0744 0.8081 0.8081 0.7032 0.7032
0.5119 0.4453 0.3669 0.2465 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -78142.35902908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65939839
PAW double counting = 82351.28004847 -81954.68765147
entropy T*S EENTRO = 0.14456212
eigenvalues EBANDS = -5206.38015755
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53085370 eV
energy without entropy = -846.67541582 energy(sigma->0) = -846.57904107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3763545E-02 (-0.2897624E-03)
number of electron 560.0000380 magnetization
augmentation part 41.6672697 magnetization
Broyden mixing:
rms(total) = 0.94204E-02 rms(broyden)= 0.93440E-02
rms(prec ) = 0.11517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0951
3.4460 2.5817 1.6397 1.6397 1.2874 1.1989 0.8919 0.8392 0.8392 0.7095
0.7095 0.4568 0.4141 0.3752 0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -78151.70799730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68352904
PAW double counting = 82355.22594935 -81958.62596979
entropy T*S EENTRO = 0.14743741
eigenvalues EBANDS = -5197.06954139
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53461725 eV
energy without entropy = -846.68205466 energy(sigma->0) = -846.58376305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) :-0.2132501E-02 (-0.2236181E-03)
number of electron 560.0000379 magnetization
augmentation part 41.6675759 magnetization
Broyden mixing:
rms(total) = 0.15131E-01 rms(broyden)= 0.15010E-01
rms(prec ) = 0.20746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1358
3.9126 2.5895 1.8192 1.8192 1.6958 0.9806 0.9806 0.8488 0.8488 0.7620
0.7620 0.5119 0.5119 0.4109 0.3616 0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -78154.88851907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69468185
PAW double counting = 82349.34056693 -81952.73828020
entropy T*S EENTRO = 0.14797263
eigenvalues EBANDS = -5193.90514730
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53674975 eV
energy without entropy = -846.68472237 energy(sigma->0) = -846.58607396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1546428E-02 (-0.8988962E-04)
number of electron 560.0000379 magnetization
augmentation part 41.6672173 magnetization
Broyden mixing:
rms(total) = 0.15340E-01 rms(broyden)= 0.15334E-01
rms(prec ) = 0.19974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1371
3.9984 2.5814 2.1077 1.7442 1.7442 1.0098 1.0098 0.9643 0.7410 0.7410
0.7090 0.7090 0.5696 0.5696 0.4083 0.3681 0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -78157.53245652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70011089
PAW double counting = 82361.34933996 -81964.74849791
entropy T*S EENTRO = 0.14759536
eigenvalues EBANDS = -5191.26636338
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53829618 eV
energy without entropy = -846.68589153 energy(sigma->0) = -846.58749463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) :-0.5704412E-03 (-0.4399040E-04)
number of electron 560.0000380 magnetization
augmentation part 41.6670330 magnetization
Broyden mixing:
rms(total) = 0.55996E-02 rms(broyden)= 0.55025E-02
rms(prec ) = 0.69236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1916
4.7209 2.6271 2.2039 1.8242 1.8242 1.0476 1.0476 0.9690 0.8690 0.8690
0.7681 0.7681 0.6508 0.6508 0.5305 0.4098 0.3674 0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -78159.20867133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70422200
PAW double counting = 82376.68017159 -81980.08208424
entropy T*S EENTRO = 0.14773208
eigenvalues EBANDS = -5189.59221213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53886662 eV
energy without entropy = -846.68659869 energy(sigma->0) = -846.58811064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1171065E-02 (-0.3380103E-04)
number of electron 560.0000380 magnetization
augmentation part 41.6663628 magnetization
Broyden mixing:
rms(total) = 0.22654E-02 rms(broyden)= 0.21663E-02
rms(prec ) = 0.26136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2221
5.4805 2.6153 2.1145 1.7586 1.7586 1.2375 1.1755 1.1755 0.7588 0.7588
0.7815 0.7815 0.7835 0.7835 0.6047 0.6047 0.4092 0.3673 0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -78161.27396354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71030680
PAW double counting = 82386.53955098 -81989.94442533
entropy T*S EENTRO = 0.14759284
eigenvalues EBANDS = -5187.53107486
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54003768 eV
energy without entropy = -846.68763052 energy(sigma->0) = -846.58923530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.5260808E-03 (-0.7145291E-05)
number of electron 560.0000380 magnetization
augmentation part 41.6666417 magnetization
Broyden mixing:
rms(total) = 0.25269E-02 rms(broyden)= 0.25156E-02
rms(prec ) = 0.30388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
6.2761 2.7323 2.4202 1.8950 1.8950 1.3510 1.0386 1.0386 1.0243 0.9302
0.9302 0.7638 0.7638 0.7008 0.7008 0.5999 0.5790 0.4091 0.3674 0.2463
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -78162.10280238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70854808
PAW double counting = 82389.10695658 -81992.51193292
entropy T*S EENTRO = 0.14743909
eigenvalues EBANDS = -5186.70074764
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54056376 eV
energy without entropy = -846.68800286 energy(sigma->0) = -846.58971013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2753185E-03 (-0.1980904E-05)
number of electron 560.0000380 magnetization
augmentation part 41.6665748 magnetization
Broyden mixing:
rms(total) = 0.22815E-02 rms(broyden)= 0.22799E-02
rms(prec ) = 0.27878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3317
7.0115 2.8144 2.4785 2.0321 2.0321 1.3656 1.1657 1.1657 1.0214 1.0214
0.7548 0.7548 0.8966 0.7535 0.7535 0.7756 0.6629 0.5682 0.4093 0.3674
0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -78162.73463395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70954562
PAW double counting = 82390.89446063 -81994.30023917
entropy T*S EENTRO = 0.14761784
eigenvalues EBANDS = -5186.06956547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54083908 eV
energy without entropy = -846.68845692 energy(sigma->0) = -846.59004503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1310487E-03 (-0.2023310E-05)
number of electron 560.0000380 magnetization
augmentation part 41.6666100 magnetization
Broyden mixing:
rms(total) = 0.53734E-03 rms(broyden)= 0.51427E-03
rms(prec ) = 0.62905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
7.2853 2.7965 2.4646 2.1422 2.1422 1.4822 1.4822 1.0701 1.0701 1.0301
1.0301 0.7552 0.7552 0.8516 0.8516 0.7521 0.7521 0.5910 0.5910 0.4092
0.3674 0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -78162.90230757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70923467
PAW double counting = 82390.67024131 -81994.07608175
entropy T*S EENTRO = 0.14765049
eigenvalues EBANDS = -5185.90168271
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54097013 eV
energy without entropy = -846.68862063 energy(sigma->0) = -846.59018696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7730713E-04 (-0.1250800E-05)
number of electron 560.0000380 magnetization
augmentation part 41.6665150 magnetization
Broyden mixing:
rms(total) = 0.10768E-02 rms(broyden)= 0.10680E-02
rms(prec ) = 0.13351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
7.5681 3.3334 2.5656 2.0236 2.0236 1.4600 1.4600 1.2193 1.2193 1.1225
1.1225 0.7531 0.7531 0.7988 0.7988 0.7626 0.7626 0.7162 0.6410 0.5718
0.4092 0.3674 0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -78162.97161003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70962332
PAW double counting = 82389.95559499 -81993.36146778
entropy T*S EENTRO = 0.14763009
eigenvalues EBANDS = -5185.83279345
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54104744 eV
energy without entropy = -846.68867753 energy(sigma->0) = -846.59025747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2213616E-04 (-0.4422768E-06)
number of electron 560.0000380 magnetization
augmentation part 41.6665255 magnetization
Broyden mixing:
rms(total) = 0.32343E-03 rms(broyden)= 0.31796E-03
rms(prec ) = 0.35538E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
7.6297 3.4493 2.5840 2.1433 2.1433 1.5322 1.5322 1.2838 1.2838 1.1030
1.1030 0.7531 0.7531 0.8715 0.8715 0.7435 0.7435 0.7962 0.7962 0.6286
0.5732 0.4092 0.3674 0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -78162.99325079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70925616
PAW double counting = 82390.36574419 -81993.77161636
entropy T*S EENTRO = 0.14757441
eigenvalues EBANDS = -5185.81075260
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54106957 eV
energy without entropy = -846.68864399 energy(sigma->0) = -846.59026105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9799456E-05 (-0.2553157E-06)
number of electron 560.0000380 magnetization
augmentation part 41.6665255 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46147.09480443
-Hartree energ DENC = -78162.99429218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70924384
PAW double counting = 82390.20670217 -81993.61251164
entropy T*S EENTRO = 0.14755218
eigenvalues EBANDS = -5185.80974917
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54107937 eV
energy without entropy = -846.68863156 energy(sigma->0) = -846.59026343
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.0818 2 -90.0977 3 -90.1345 4 -89.9105 5 -89.9658
6 -90.0941 7 -90.2988 8 -90.0345 9 -90.0541 10 -89.6379
11 -89.9101 12 -90.2153 13 -90.0919 14 -90.0177 15 -90.2048
16 -90.0588 17 -90.9419 18 -89.9145 19 -90.1724 20 -90.0631
21 -90.2402 22 -90.0021 23 -89.9872 24 -90.5530 25 -89.9154
26 -90.3230 27 -90.0742 28 -91.0352 29 -90.6498 30 -90.4256
31 -90.1872 32 -75.4644 33 -76.0787 34 -75.9733 35 -76.0118
36 -76.4611 37 -75.9285 38 -75.9691 39 -75.6552 40 -75.9750
41 -76.1105 42 -75.9969 43 -75.7288 44 -75.9577 45 -76.2499
46 -75.9330 47 -76.4857 48 -75.4471 49 -75.9295 50 -75.9289
51 -75.8342 52 -76.4482 53 -76.0425 54 -75.9854 55 -76.0925
56 -75.9827 57 -76.0785 58 -75.9930 59 -76.1316 60 -75.9291
61 -75.8998 62 -76.3367 63 -75.4535 64 -76.2436 65 -75.9356
66 -76.6931 67 -76.4945 68 -76.1879 69 -75.9379 70 -76.3821
71 -75.9954 72 -76.1780 73 -75.9890 74 -76.3368 75 -76.0000
76 -76.5002 77 -76.0493 78 -76.1692 79 -75.4518 80 -75.8697
81 -75.9178 82 -76.3560 83 -76.4993 84 -75.9765 85 -75.9659
86 -76.7183 87 -76.0053 88 -76.3203 89 -76.0015 90 -76.2227
91 -75.9386 92 -76.0162 93 -75.9511 94 -75.8910 95 -76.2353
96 -76.1693 97 -76.1221 98 -76.1239 99 -75.6836 100 -75.7049
101 -76.1103 102 -38.9453 103 -40.6935 104 -38.9585 105 -40.6725
106 -38.9278 107 -40.7211 108 -38.9464 109 -40.7270 110 -40.1670
111 -40.2169 112 -40.3742 113 -39.9716 114 -39.7256 115 -40.0777
116 -40.5285 117 -40.1438
E-fermi : -2.2939 XC(G=0): -6.1326 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1850 2.00000
2 -21.6683 2.00000
3 -21.5961 2.00000
4 -21.5077 2.00000
5 -21.4815 2.00000
6 -21.3719 2.00000
7 -21.3576 2.00000
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35 -20.1589 2.00000
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103 -8.4162 2.00000
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106 -8.2406 2.00000
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194 -4.3952 2.00000
195 -4.3880 2.00000
196 -4.3800 2.00000
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198 -4.3262 2.00000
199 -4.3141 2.00000
200 -4.2636 2.00000
201 -4.2355 2.00000
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203 -4.1659 2.00000
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205 -4.1303 2.00000
206 -4.1130 2.00000
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208 -4.0632 2.00000
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210 -4.0284 2.00000
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215 -3.8711 2.00000
216 -3.8510 2.00000
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219 -3.7686 2.00000
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221 -3.7477 2.00000
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224 -3.6819 2.00000
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226 -3.6108 2.00000
227 -3.5988 2.00000
228 -3.5787 2.00000
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230 -3.5543 2.00000
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232 -3.5351 2.00000
233 -3.5213 2.00000
234 -3.4871 2.00000
235 -3.4621 2.00000
236 -3.4110 2.00000
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238 -3.3922 2.00000
239 -3.3671 2.00000
240 -3.3546 2.00000
241 -3.3479 2.00000
242 -3.3022 2.00000
243 -3.2848 2.00000
244 -3.2686 2.00000
245 -3.2343 2.00000
246 -3.2200 2.00000
247 -3.1797 2.00000
248 -3.1535 2.00000
249 -3.1441 2.00000
250 -3.1395 2.00000
251 -3.1110 2.00000
252 -3.1090 2.00000
253 -3.0697 2.00000
254 -3.0475 2.00000
255 -3.0232 2.00000
256 -2.9929 2.00001
257 -2.9840 2.00001
258 -2.9501 2.00004
259 -2.9465 2.00004
260 -2.9305 2.00006
261 -2.9255 2.00008
262 -2.8883 2.00022
263 -2.8709 2.00035
264 -2.8549 2.00053
265 -2.8384 2.00081
266 -2.8150 2.00143
267 -2.7480 2.00606
268 -2.7366 2.00755
269 -2.6841 2.01865
270 -2.6577 2.02740
271 -2.6458 2.03205
272 -2.5908 2.05665
273 -2.5390 2.07092
274 -2.5269 2.06973
275 -2.4947 2.05116
276 -2.4845 2.03911
277 -2.4460 1.95861
278 -2.4197 1.86553
279 -2.3921 1.73049
280 -2.3845 1.68662
281 2.7015 -0.00000
282 3.1146 0.00000
283 3.6532 0.00000
284 4.0381 0.00000
285 4.3686 0.00000
286 4.3844 0.00000
287 4.4676 0.00000
288 4.5784 0.00000
289 4.6658 0.00000
290 4.8441 0.00000
291 4.9958 0.00000
292 5.0374 0.00000
293 5.1007 0.00000
294 5.2387 0.00000
295 5.2980 0.00000
296 5.3487 0.00000
297 5.4003 0.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57538.06491 57709.14536-69100.30444 15.81262 297.60935 -221.02154
Hartree 67682.88976 67435.82744-56955.83248 30.71743 288.10795 -105.13612
E(xc) -2611.11369 -2608.98359 -2610.80937 0.90053 -0.08334 -0.48525
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n-local -803.04649 -794.69884 -778.44938 -9.27136 -1.01876 -2.45816
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Kinetic 10564.68398 10456.86510 10426.77156 -9.37892 3.15707 41.14270
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.9627396 -26.1561756 -42.3376995 6.6509163 0.3122540 0.6195354
in kB -11.4970297 -18.8387667 -30.4933740 4.7902668 0.2248983 0.4462152
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2224.50
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-----------------------------------------------------------------------------------------------
-.897E+02 -.867E+02 0.455E+02 0.256E-12 0.114E-12 0.301E-11 0.896E+02 0.866E+02 -.456E+02 0.525E-03 -.196E-02 0.468E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.030715 0.034898 0.025160
3.58065 1.22216 7.20237 -0.059494 -0.052881 0.029825
2.96521 0.87099 14.27749 0.052996 0.032794 -0.000998
0.91763 3.88766 3.51309 -0.026965 -0.005744 0.096959
0.84938 3.73618 10.84339 -0.122859 0.285051 -0.549662
3.36384 3.62790 5.36278 0.018713 0.006122 0.075111
3.32326 3.42616 12.59514 -0.006524 0.004565 0.035634
1.19462 6.16473 8.95528 -0.033297 -0.128921 0.104232
3.63807 6.09720 7.19090 0.022771 0.018001 0.108260
3.10416 5.83809 14.41039 -0.176292 -0.075354 -0.259154
1.04515 8.74535 3.44062 0.019218 -0.004101 0.104168
0.79931 8.55019 10.86674 0.278044 -0.075168 -0.026488
3.44327 8.50887 5.35962 -0.005798 -0.041346 0.106471
3.30857 8.19247 12.62152 -0.014491 0.063205 -0.021160
6.02722 1.70194 9.06670 0.053324 -0.091610 -0.219668
8.41137 0.97806 7.22696 0.068907 0.003932 0.010949
7.91790 1.18969 14.44685 -0.065204 -0.005989 0.019318
5.75312 3.60997 3.48643 0.011408 0.017706 0.097637
5.78579 4.15253 10.80634 -0.197017 0.868411 -0.325848
8.19149 3.40094 5.38287 0.024698 0.005166 0.093337
8.10262 3.44735 12.56138 0.032367 0.011240 0.016463
6.09912 6.62892 9.02959 -0.060826 -0.052774 0.120466
8.47371 5.90592 7.15372 -0.006587 0.033823 0.084575
7.93887 6.39991 15.29910 -0.051410 0.086847 0.031263
5.82431 8.48726 3.46446 -0.003307 0.017149 0.097605
5.68854 9.02657 10.85883 0.374707 -0.652393 0.549986
8.28989 8.29991 5.31138 0.007234 -0.007162 0.134625
8.13360 8.34697 12.77164 -0.026541 -0.036528 0.055487
9.39630 3.78853 15.24045 0.042928 0.020968 -0.005714
5.31027 2.11764 15.31293 -0.073510 0.001846 -0.077422
6.06248 4.73314 16.90939 0.702177 -0.445579 -0.178145
0.63546 0.18203 2.42785 -0.012589 -0.007051 -0.034790
0.73207 0.31376 10.27931 -0.124114 0.006651 -0.080427
2.87554 2.37976 6.29488 -0.006178 0.044126 -0.024263
2.99641 1.84098 12.95253 0.004932 0.067779 0.052221
1.44258 2.65182 2.52740 0.007898 0.004276 -0.046054
1.45982 2.72874 9.72879 -0.028912 -0.072892 -0.031618
4.01271 4.80434 6.28263 0.007385 -0.110200 -0.060648
3.44939 4.31670 13.96555 0.005780 -0.095020 -0.072411
4.47080 3.04400 4.31939 0.060178 -0.023169 -0.055363
4.30768 3.68722 11.26732 -0.531946 -0.644001 1.445190
2.10813 4.27747 4.56105 -0.072292 0.018802 -0.059458
1.86687 3.95545 12.05862 -0.003969 -0.002288 0.011155
2.54297 0.71836 8.35384 0.041836 -0.000764 -0.027962
1.47018 0.73655 14.92010 -0.003905 -0.005278 -0.012924
0.07447 1.44374 7.88135 -0.021187 0.026345 -0.041449
8.72928 2.25694 15.40620 -0.016355 0.011022 0.023053
0.43282 5.10407 2.57692 0.004341 -0.000701 -0.022752
0.62879 5.16990 10.11027 -0.209192 0.089543 -0.296142
2.94232 7.26556 6.29074 -0.023138 0.083891 -0.069337
3.64907 6.70398 13.13385 0.022434 0.085605 -0.077595
1.55355 7.46494 2.50534 0.001651 -0.014853 -0.038011
1.34154 7.61766 9.66182 -0.034366 0.076374 0.045588
4.04763 9.70253 6.29233 0.017399 -0.064706 -0.046777
3.62346 9.18904 13.87145 -0.012493 0.022404 -0.013963
4.58206 7.92083 4.35471 0.066218 0.006553 -0.047346
4.22387 8.51366 11.33720 0.401340 0.238370 -0.467148
2.21342 9.14452 4.50882 -0.071793 0.020002 -0.060223
1.76200 8.45754 12.17915 -0.024135 -0.012044 -0.015119
2.63791 5.65983 8.40368 0.021948 0.019027 -0.053220
0.21787 6.29261 7.66720 0.003507 0.041583 -0.051458
9.10574 5.31971 15.86258 -0.166284 -0.005445 -0.007981
5.37499 9.65934 2.45523 0.032731 -0.019529 -0.032147
5.54627 0.81586 10.35004 0.082992 -0.050358 0.240805
7.90330 1.93310 6.01566 -0.023578 0.066239 -0.033247
7.61222 1.95039 13.02087 -0.013880 0.013331 0.011009
6.27660 2.34148 2.54339 -0.002608 -0.010186 -0.039383
6.35765 3.19769 9.61702 0.056063 -0.045883 0.192722
8.50401 4.36893 6.64983 -0.003427 -0.109358 -0.088776
8.90986 4.19356 13.73526 -0.026259 -0.002688 0.020544
9.43985 3.24281 4.36181 0.098175 -0.017934 -0.078849
9.16057 3.21527 11.41894 1.169718 -0.275847 -1.791487
6.91752 3.98328 4.56456 -0.074274 0.020784 -0.057223
6.81816 4.26080 12.05857 -0.011031 0.010896 0.018517
7.33201 0.98390 8.43668 -0.100107 0.031411 0.062218
6.50778 0.93605 15.26483 -0.047221 0.189138 0.061386
4.89063 1.84584 7.92346 0.037400 0.016484 0.048900
3.84809 1.43651 15.54102 0.063570 0.044621 0.011417
5.33828 4.79881 2.48351 0.016833 0.010633 -0.052452
5.66636 5.67604 10.26968 -0.177835 0.021737 -0.310208
7.98832 6.81285 5.89714 -0.019208 0.073771 -0.067791
8.02943 7.00715 13.74690 -0.062804 -0.033978 0.087116
6.31671 7.20436 2.52549 0.008519 -0.001663 -0.034456
6.25662 8.12866 9.63391 -0.011101 0.109819 -0.060965
8.60621 9.23844 6.60336 0.005176 -0.079243 -0.065993
8.62786 9.53685 13.90225 -0.018471 0.006175 0.008275
9.53717 8.16664 4.29089 0.096663 -0.004102 -0.076769
9.06503 8.10797 11.39279 -0.809676 0.203341 1.806187
7.01990 8.89665 4.49628 -0.083889 0.052643 -0.080430
6.69703 8.85601 12.17037 -0.005319 0.008661 0.013250
7.50172 6.09504 8.43550 0.002877 -0.018194 -0.028992
6.54234 5.56673 15.55618 0.080939 0.156510 0.123486
5.00684 6.67406 7.83667 -0.033118 0.013459 -0.082906
3.88453 6.03430 15.81870 0.133452 0.058593 0.175593
5.49085 3.27832 16.41863 -0.211860 -0.053238 -0.065300
5.30709 2.70211 13.76704 -0.007660 0.006435 0.064186
8.10393 7.62400 16.38559 -0.009833 -0.030570 -0.033222
1.17912 3.55533 15.74074 -0.022476 0.009494 -0.015469
1.55666 6.33956 14.56619 -0.067330 0.036241 -0.029899
7.37256 4.22771 17.79662 0.069519 -0.069086 0.021261
5.13872 5.57082 17.97166 -0.451504 0.262666 -0.364660
0.94317 1.12583 2.52410 -0.000885 -0.006484 0.006838
1.88421 2.93589 1.71068 0.006598 -0.012099 0.022184
0.87289 5.99837 2.57787 -0.000900 -0.009589 0.012429
1.98471 7.71363 1.67129 0.000918 -0.009193 0.036850
5.71013 0.85173 2.54231 0.001115 -0.015828 -0.010920
6.65283 2.60701 1.68821 0.002096 -0.006446 0.027646
5.71277 5.72099 2.54868 0.005454 -0.008071 0.009875
6.70632 7.45709 1.67235 0.008086 -0.011564 0.033363
5.98297 2.27162 13.19545 -0.031965 0.001652 0.049541
0.79221 0.17980 14.48680 -0.000191 0.002862 -0.000217
7.50478 8.38482 16.29301 0.024734 -0.019022 0.006229
1.42107 2.60475 15.75801 0.000952 0.009063 -0.003948
1.03938 6.01724 15.33026 -0.058125 0.018438 0.029040
8.08212 4.86855 17.94946 0.099728 0.112871 0.023729
5.36854 5.43313 18.89600 0.214420 -0.142989 0.350500
3.62731 6.68849 16.48874 0.015160 -0.144940 -0.165426
-----------------------------------------------------------------------------------
total drift: -0.020978 -0.024359 0.010198
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5410793736 eV
energy without entropy= -846.6886315578 energy(sigma->0) = -846.59026343
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.983 0.500 2.114
4 0.627 0.982 0.504 2.113
5 0.623 0.994 0.528 2.144
6 0.619 0.975 0.509 2.103
7 0.606 0.923 0.467 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.994 0.509 2.134
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.628 0.999 0.527 2.153
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.045
18 0.629 0.982 0.501 2.112
19 0.623 0.989 0.520 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.616 0.926 0.451 1.994
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.599 0.890 0.431 1.920
29 0.622 0.947 0.465 2.034
30 0.623 0.965 0.486 2.074
31 0.619 0.947 0.470 2.036
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.972 0.006 4.214
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.993 0.006 4.236
40 1.235 2.990 0.006 4.230
41 1.235 2.975 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 3.002 0.006 4.245
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.238 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.990 0.007 4.236
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.233
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.243 2.947 0.006 4.196
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.242 2.947 0.007 4.195
77 1.231 3.006 0.005 4.241
78 1.242 2.971 0.007 4.221
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.963 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.949 0.005 4.188
87 1.229 3.008 0.004 4.242
88 1.237 2.959 0.006 4.202
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.962 0.006 4.208
93 1.230 3.008 0.005 4.243
94 1.239 2.978 0.010 4.227
95 1.228 2.999 0.004 4.232
96 1.247 2.975 0.011 4.232
97 1.244 2.952 0.011 4.207
98 1.247 2.954 0.011 4.212
99 1.245 2.961 0.010 4.216
100 1.245 2.955 0.011 4.210
101 1.244 2.962 0.011 4.217
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.153
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.156
115 0.155 0.006 0.000 0.161
116 0.156 0.006 0.000 0.163
117 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 108.14 239.26 16.09 363.49
total amount of memory used by VASP MPI-rank0 426144. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12078. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1088.238
User time (sec): 876.769
System time (sec): 211.469
Elapsed time (sec): 1088.806
Maximum memory used (kb): 950820.
Average memory used (kb): N/A
Minor page faults: 337935
Major page faults: 0
Voluntary context switches: 25950