./iterations/neb0_image09_iter59_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 15:59:24
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 0.090 0.610- 55 1.62 45 1.63 35 1.64 78 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 0.340 0.351 0.537- 39 1.63 43 1.64 35 1.65 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 0.316 0.599 0.614- 39 1.62 94 1.63 51 1.64 99 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 0.339 0.842 0.539- 57 1.61 51 1.61 59 1.63 55 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 0.811 0.123 0.617- 66 1.64 76 1.65 47 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 0.658 0.654- 92 1.64 97 1.64 82 1.67 62 1.68
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 0.834 0.857 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.543 0.219 0.654- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.626 0.484 0.722- 95 1.63 100 1.66 92 1.66 101 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 0.306 0.189 0.553- 3 1.64 7 1.65
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 0.353 0.443 0.595- 10 1.62 7 1.63
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 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.150 0.075 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 0.372 0.688 0.560- 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 0.944 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 0.180 0.869 0.520- 14 1.63 12 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 0.933 0.546 0.677- 29 1.68 24 1.68
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 0.201 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 0.431 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 0.438 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.667 0.100 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.149 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 0.822 0.720 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 0.883 0.979 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.672 0.573 0.665- 24 1.64 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.673- 117 0.97 10 1.63
95 0.562 0.337 0.701- 30 1.61 31 1.63
96 0.544 0.278 0.588- 110 0.98 30 1.65
97 0.833 0.784 0.700- 112 0.97 24 1.64
98 0.121 0.366 0.672- 113 0.98 29 1.62
99 0.157 0.651 0.621- 114 0.98 10 1.64
100 0.759 0.435 0.761- 115 0.97 31 1.66
101 0.524 0.570 0.766- 116 0.97 31 1.66
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 0.613 0.233 0.564- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.771 0.861 0.696- 97 0.97
113 0.146 0.269 0.673- 98 0.98
114 0.106 0.619 0.655- 99 0.98
115 0.830 0.503 0.767- 100 0.97
116 0.552 0.558 0.806- 101 0.97
117 0.372 0.681 0.703- 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
0.303765460 0.089949700 0.609501740
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340495940 0.351013270 0.537235450
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.315936960 0.598725630 0.613719860
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.338851450 0.842090170 0.538600490
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811420610 0.123080580 0.617092000
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831558020 0.353924830 0.536184890
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814730570 0.658313000 0.653566070
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834111980 0.856522590 0.545390440
0.964036520 0.389418720 0.650602720
0.543199180 0.219037140 0.653512560
0.625526430 0.483755710 0.722051840
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306479110 0.189236330 0.552991470
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353014220 0.442756920 0.595318790
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191307000 0.406153460 0.514585400
0.260968990 0.073721060 0.356579720
0.150429200 0.075389660 0.636867710
0.007642540 0.148162020 0.336411780
0.895834770 0.232331290 0.657917850
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.372151190 0.688379600 0.559503620
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372088010 0.944113320 0.591834640
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180191930 0.868768530 0.519958220
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.932619530 0.545879090 0.677350970
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780546280 0.200870920 0.556125030
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914411010 0.430668210 0.586281020
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699663630 0.437517310 0.514755820
0.752439570 0.100971920 0.360115750
0.667021130 0.099725770 0.652388250
0.501895550 0.189427200 0.338209490
0.393899320 0.148636330 0.663445990
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822090500 0.719527290 0.587276430
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.883171960 0.979019300 0.593964760
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687035810 0.908907440 0.519559240
0.769855280 0.625497020 0.360065400
0.672292360 0.573402420 0.665212540
0.513820880 0.684917630 0.334504850
0.399406120 0.618683300 0.673396930
0.561839330 0.337219010 0.700769610
0.543526920 0.278287420 0.587552010
0.833491100 0.784053360 0.699607570
0.120900620 0.366094730 0.671674970
0.157157750 0.650506840 0.621300430
0.758819500 0.434776360 0.760830560
0.523774410 0.570139390 0.766199060
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
0.613038350 0.233142280 0.563557080
0.081031020 0.018231900 0.618334680
0.770953120 0.861357530 0.696068780
0.145976480 0.268715960 0.672695850
0.105560350 0.618510800 0.654576940
0.829919980 0.503159800 0.766737470
0.551953420 0.557939460 0.805630280
0.371510600 0.681333580 0.703177750
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
0.30376546 0.08994970 0.60950174
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34049594 0.35101327 0.53723545
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31593696 0.59872563 0.61371986
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33885145 0.84209017 0.53860049
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81142061 0.12308058 0.61709200
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83155802 0.35392483 0.53618489
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81473057 0.65831300 0.65356607
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83411198 0.85652259 0.54539044
0.96403652 0.38941872 0.65060272
0.54319918 0.21903714 0.65351256
0.62552643 0.48375571 0.72205184
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30647911 0.18923633 0.55299147
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35301422 0.44275692 0.59531879
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19130700 0.40615346 0.51458540
0.26096899 0.07372106 0.35657972
0.15042920 0.07538966 0.63686771
0.00764254 0.14816202 0.33641178
0.89583477 0.23233129 0.65791785
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37215119 0.68837960 0.55950362
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37208801 0.94411332 0.59183464
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18019193 0.86876853 0.51995822
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93261953 0.54587909 0.67735097
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78054628 0.20087092 0.55612503
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91441101 0.43066821 0.58628102
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69966363 0.43751731 0.51475582
0.75243957 0.10097192 0.36011575
0.66702113 0.09972577 0.65238825
0.50189555 0.18942720 0.33820949
0.39389932 0.14863633 0.66344599
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82209050 0.71952729 0.58727643
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88317196 0.97901930 0.59396476
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68703581 0.90890744 0.51955924
0.76985528 0.62549702 0.36006540
0.67229236 0.57340242 0.66521254
0.51382088 0.68491763 0.33450485
0.39940612 0.61868330 0.67339693
0.56183933 0.33721901 0.70076961
0.54352692 0.27828742 0.58755201
0.83349110 0.78405336 0.69960757
0.12090062 0.36609473 0.67167497
0.15715775 0.65050684 0.62130043
0.75881950 0.43477636 0.76083056
0.52377441 0.57013939 0.76619906
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
0.61303835 0.23314228 0.56355708
0.08103102 0.01823190 0.61833468
0.77095312 0.86135753 0.69606878
0.14597648 0.26871596 0.67269585
0.10556035 0.61851080 0.65457694
0.82991998 0.50315980 0.76673747
0.55195342 0.55793946 0.80563028
0.37151060 0.68133358 0.70317775
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.95998785 0.87649866 14.27921172
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31790140 3.42038563 12.58618021
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.07859084 5.83417413 14.37803249
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30187696 8.20559609 12.61815993
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90674208 1.19933656 14.45703391
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10296745 3.44875680 12.56156802
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93899539 6.41481253 15.31153675
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12785405 8.34623020 12.77723270
9.39388034 3.79462062 15.24211233
5.29310663 2.13436798 15.31028313
6.09532970 4.71387044 16.91599945
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98643052 1.84397936 12.95530720
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.43988352 4.31436511 13.94693811
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86415663 3.95768928 12.05554208
2.54296535 0.71836160 8.35383557
1.46583026 0.73462097 14.92033291
0.07447136 1.44373813 7.88134753
8.72930067 2.26391044 15.41348886
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.62636028 6.70779110 13.10787177
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62574464 9.19974231 13.86531256
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75584783 8.46555856 12.18141479
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.08774314 5.31922053 15.86876177
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60589273 1.95735052 13.02871924
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.91031349 4.19656885 13.73520413
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81774630 4.26330867 12.05953463
7.33201195 0.98390270 8.43667655
6.49966734 0.97175982 15.28394316
4.89063085 1.84583925 7.92346370
3.83828102 1.44835996 15.54300035
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01071290 7.01130416 13.75852427
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60591019 9.53987735 13.91521633
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69469678 8.85668495 12.17206762
7.50171620 6.09504312 8.43549697
6.55103189 5.58741667 15.58438652
5.00683508 6.67405656 7.83667258
3.89194104 6.02864805 15.77612779
5.47474222 3.28596994 16.41740618
5.29630024 2.71172167 13.76498047
8.12180400 7.64006684 16.39018228
1.17809433 3.56734420 15.73578626
1.53139541 6.33874681 14.55562766
7.39418003 4.23659998 17.82449489
5.10382546 5.55562066 17.95026639
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
5.97364185 2.27181298 13.20283493
0.78959219 0.17765747 14.48614702
7.51241391 8.39334341 16.30727664
1.42244153 2.61845430 15.75970311
1.02861383 6.02696716 15.33521909
8.08700586 4.90295010 17.96288009
5.37841075 5.43674064 18.87404840
3.62011817 6.63913243 16.47382331
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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 1346
Maximum index for augmentation-charges 1354 (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) : 0.4236420E+04 (-0.2386312E+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 = 46155.25052930
-Hartree energ DENC = -76260.99537325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91389592
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01310370
eigenvalues EBANDS = -1930.82200358
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.42006850 eV
energy without entropy = 4236.40696480 energy(sigma->0) = 4236.41570060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664221E+04 (-0.4564164E+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 = 46155.25052930
-Hartree energ DENC = -76260.99537325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91389592
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01059740
eigenvalues EBANDS = -6595.04091886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.80135308 eV
energy without entropy = -427.81195048 energy(sigma->0) = -427.80488555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151296E+03 (-0.5129599E+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 = 46155.25052930
-Hartree energ DENC = -76260.99537325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91389592
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19088915
eigenvalues EBANDS = -7110.35085288
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.93099536 eV
energy without entropy = -943.12188451 energy(sigma->0) = -942.99462507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229613E+02 (-0.1225096E+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 = 46155.25052930
-Hartree energ DENC = -76260.99537325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91389592
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19502871
eigenvalues EBANDS = -7122.65112069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.22712360 eV
energy without entropy = -955.42215231 energy(sigma->0) = -955.29213317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4043594E+00 (-0.4038249E+00)
number of electron 560.0000452 magnetization
augmentation part 51.8793445 magnetization
Broyden mixing:
rms(total) = 0.81248E+01 rms(broyden)= 0.81192E+01
rms(prec ) = 0.84374E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -76260.99537325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91389592
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19483523
eigenvalues EBANDS = -7123.05528659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.63148298 eV
energy without entropy = -955.82631821 energy(sigma->0) = -955.69642806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079926E+03 (-0.4713824E+02)
number of electron 560.0000379 magnetization
augmentation part 42.2396260 magnetization
Broyden mixing:
rms(total) = 0.37629E+01 rms(broyden)= 0.37605E+01
rms(prec ) = 0.37963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -77585.78218177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.76652188
PAW double counting = 45903.73687840 -45507.10047041
entropy T*S EENTRO = 0.06590582
eigenvalues EBANDS = -5750.29322460
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.63887037 eV
energy without entropy = -847.70477620 energy(sigma->0) = -847.66083898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.5613347E+00 (-0.1468440E+01)
number of electron 560.0000377 magnetization
augmentation part 41.5573546 magnetization
Broyden mixing:
rms(total) = 0.14760E+01 rms(broyden)= 0.14758E+01
rms(prec ) = 0.15063E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
1.2837 1.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -77804.48275442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.91200988
PAW double counting = 65526.18777976 -65129.22850963
entropy T*S EENTRO = 0.10775318
eigenvalues EBANDS = -5542.54151479
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07753572 eV
energy without entropy = -847.18528890 energy(sigma->0) = -847.11345345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.3427536E+00 (-0.1738232E+00)
number of electron 560.0000380 magnetization
augmentation part 41.7715691 magnetization
Broyden mixing:
rms(total) = 0.60681E+00 rms(broyden)= 0.60673E+00
rms(prec ) = 0.62546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
1.0722 1.0722 2.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -77919.27942089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.95048019
PAW double counting = 75837.25626244 -75440.32899471
entropy T*S EENTRO = 0.05182795
eigenvalues EBANDS = -5431.35263744
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73478217 eV
energy without entropy = -846.78661012 energy(sigma->0) = -846.75205815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.8612404E-01 (-0.6815143E-01)
number of electron 560.0000380 magnetization
augmentation part 41.7022983 magnetization
Broyden mixing:
rms(total) = 0.15507E+00 rms(broyden)= 0.15471E+00
rms(prec ) = 0.17117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
2.4557 1.1235 1.1235 0.8220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -78039.21567582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.19762678
PAW double counting = 83001.15572469 -82604.78404377
entropy T*S EENTRO = 0.07482390
eigenvalues EBANDS = -5316.04481421
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64865813 eV
energy without entropy = -846.72348203 energy(sigma->0) = -846.67359943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) : 0.9847578E-02 (-0.1737580E-01)
number of electron 560.0000380 magnetization
augmentation part 41.6710775 magnetization
Broyden mixing:
rms(total) = 0.13686E+00 rms(broyden)= 0.13620E+00
rms(prec ) = 0.15605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
2.4916 1.2885 1.0564 0.8688 0.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -78063.14950629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04493475
PAW double counting = 83197.13364170 -82800.77082762
entropy T*S EENTRO = 0.09553506
eigenvalues EBANDS = -5292.96028845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63881055 eV
energy without entropy = -846.73434561 energy(sigma->0) = -846.67065557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.4207914E-01 (-0.6145647E-02)
number of electron 560.0000379 magnetization
augmentation part 41.6636023 magnetization
Broyden mixing:
rms(total) = 0.86094E-01 rms(broyden)= 0.85673E-01
rms(prec ) = 0.97087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1862
2.5252 1.3125 1.0692 0.8922 0.8922 0.4261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -78076.31297757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28058068
PAW double counting = 83092.35970806 -82695.95867201
entropy T*S EENTRO = 0.13118135
eigenvalues EBANDS = -5280.06425221
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59673141 eV
energy without entropy = -846.72791276 energy(sigma->0) = -846.64045853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4788818E-02 (-0.7927880E-02)
number of electron 560.0000379 magnetization
augmentation part 41.6690352 magnetization
Broyden mixing:
rms(total) = 0.63106E-01 rms(broyden)= 0.62876E-01
rms(prec ) = 0.76942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1761
2.5484 1.6581 1.0455 1.0455 1.0347 0.4503 0.4503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -78087.97579791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39402119
PAW double counting = 82975.24541607 -82578.79901779
entropy T*S EENTRO = 0.13554499
eigenvalues EBANDS = -5268.55980944
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59194259 eV
energy without entropy = -846.72748758 energy(sigma->0) = -846.63712426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.3387219E-02 (-0.5534127E-02)
number of electron 560.0000378 magnetization
augmentation part 41.6700698 magnetization
Broyden mixing:
rms(total) = 0.83228E-01 rms(broyden)= 0.82748E-01
rms(prec ) = 0.10422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0616
2.5643 1.3529 1.1369 1.1369 1.0857 0.4527 0.4527 0.3107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -78101.05582000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53658360
PAW double counting = 82716.76996494 -82320.26567850
entropy T*S EENTRO = 0.14134837
eigenvalues EBANDS = -5255.68265408
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58855537 eV
energy without entropy = -846.72990375 energy(sigma->0) = -846.63567150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.5651462E-02 (-0.7803461E-02)
number of electron 560.0000379 magnetization
augmentation part 41.6685719 magnetization
Broyden mixing:
rms(total) = 0.44462E-01 rms(broyden)= 0.43682E-01
rms(prec ) = 0.60646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1175
2.5284 2.2726 1.0088 1.0088 1.0182 1.0182 0.4869 0.4869 0.2286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -78103.47783713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54922143
PAW double counting = 82786.81350848 -82390.31727022
entropy T*S EENTRO = 0.14118791
eigenvalues EBANDS = -5253.25941467
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58290391 eV
energy without entropy = -846.72409182 energy(sigma->0) = -846.62996655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.2698949E-02 (-0.4567102E-02)
number of electron 560.0000379 magnetization
augmentation part 41.6670861 magnetization
Broyden mixing:
rms(total) = 0.43712E-01 rms(broyden)= 0.43309E-01
rms(prec ) = 0.58436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0679
2.5272 2.3048 1.0461 1.0461 1.0217 1.0217 0.5631 0.4722 0.4722 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -78120.88896645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68106941
PAW double counting = 82518.75173278 -82122.19926913
entropy T*S EENTRO = 0.14716564
eigenvalues EBANDS = -5236.03963751
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58020496 eV
energy without entropy = -846.72737061 energy(sigma->0) = -846.62926018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.2095074E-02 (-0.9500784E-03)
number of electron 560.0000379 magnetization
augmentation part 41.6639882 magnetization
Broyden mixing:
rms(total) = 0.25102E-01 rms(broyden)= 0.25052E-01
rms(prec ) = 0.34930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0886
2.5916 2.4686 1.2149 1.2149 1.0514 1.0514 0.6127 0.6127 0.4729 0.4729
0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -78126.30345162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71142309
PAW double counting = 82495.17482934 -82098.61265731
entropy T*S EENTRO = 0.14686452
eigenvalues EBANDS = -5230.66281820
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57810989 eV
energy without entropy = -846.72497441 energy(sigma->0) = -846.62706473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.6686836E-03 (-0.2984156E-03)
number of electron 560.0000379 magnetization
augmentation part 41.6653478 magnetization
Broyden mixing:
rms(total) = 0.20701E-01 rms(broyden)= 0.20684E-01
rms(prec ) = 0.28735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0982
2.7193 2.5335 1.2812 1.2812 1.0740 1.0740 0.7572 0.7572 0.5292 0.4814
0.4814 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -78135.18940594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74307631
PAW double counting = 82466.64263939 -82070.06171372
entropy T*S EENTRO = 0.14738258
eigenvalues EBANDS = -5221.82845748
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57877857 eV
energy without entropy = -846.72616115 energy(sigma->0) = -846.62790610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.1457783E-02 (-0.1736310E-03)
number of electron 560.0000379 magnetization
augmentation part 41.6661447 magnetization
Broyden mixing:
rms(total) = 0.10100E-01 rms(broyden)= 0.99879E-02
rms(prec ) = 0.14858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1123
2.9284 2.5612 1.2901 1.2901 1.1762 1.1762 0.8245 0.8245 0.6955 0.4764
0.4764 0.5314 0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -78143.92075581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76809384
PAW double counting = 82456.73481264 -82060.14398632
entropy T*S EENTRO = 0.14900188
eigenvalues EBANDS = -5213.13510288
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58023636 eV
energy without entropy = -846.72923823 energy(sigma->0) = -846.62990365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2808201E-02 (-0.1902690E-03)
number of electron 560.0000379 magnetization
augmentation part 41.6663649 magnetization
Broyden mixing:
rms(total) = 0.76528E-02 rms(broyden)= 0.75941E-02
rms(prec ) = 0.10597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1711
3.5854 2.5809 1.8795 1.3010 1.3010 0.9676 0.9676 0.7680 0.7680 0.6469
0.4793 0.4793 0.4615 0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -78151.14420818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78913149
PAW double counting = 82462.28216017 -82065.68852057
entropy T*S EENTRO = 0.15016121
eigenvalues EBANDS = -5205.93946897
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58304456 eV
energy without entropy = -846.73320577 energy(sigma->0) = -846.63309829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3526098E-02 (-0.7943429E-04)
number of electron 560.0000379 magnetization
augmentation part 41.6660434 magnetization
Broyden mixing:
rms(total) = 0.56043E-02 rms(broyden)= 0.55902E-02
rms(prec ) = 0.71225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1964
4.1038 2.6022 2.1221 1.2340 1.2340 1.0032 0.9026 0.9026 0.8277 0.8277
0.4783 0.4783 0.5150 0.5048 0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -78158.37738201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80917560
PAW double counting = 82481.62524024 -82085.03184154
entropy T*S EENTRO = 0.15045930
eigenvalues EBANDS = -5198.72992254
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58657066 eV
energy without entropy = -846.73702996 energy(sigma->0) = -846.63672376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1835683E-02 (-0.3280685E-04)
number of electron 560.0000379 magnetization
augmentation part 41.6655377 magnetization
Broyden mixing:
rms(total) = 0.40027E-02 rms(broyden)= 0.39995E-02
rms(prec ) = 0.50534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
4.3622 2.6105 2.2568 1.2549 1.2549 1.0501 1.0501 1.0412 0.8182 0.7477
0.7477 0.4785 0.4785 0.5182 0.5042 0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -78161.61730655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81734657
PAW double counting = 82497.03197966 -82100.44088017
entropy T*S EENTRO = 0.15063899
eigenvalues EBANDS = -5195.49788513
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58840634 eV
energy without entropy = -846.73904533 energy(sigma->0) = -846.63861934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1272704E-02 (-0.1587361E-04)
number of electron 560.0000379 magnetization
augmentation part 41.6650700 magnetization
Broyden mixing:
rms(total) = 0.35599E-02 rms(broyden)= 0.35559E-02
rms(prec ) = 0.45626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
5.1993 2.6286 2.3018 1.3815 1.3815 1.0979 1.0512 1.0512 0.9774 0.9774
0.7396 0.7396 0.4786 0.4786 0.5373 0.4927 0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -78163.35916821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82069428
PAW double counting = 82509.66374270 -82113.07544107
entropy T*S EENTRO = 0.15064254
eigenvalues EBANDS = -5193.75784958
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58967904 eV
energy without entropy = -846.74032159 energy(sigma->0) = -846.63989322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2895
total energy-change (2. order) :-0.1039228E-02 (-0.9473284E-05)
number of electron 560.0000379 magnetization
augmentation part 41.6648154 magnetization
Broyden mixing:
rms(total) = 0.14894E-02 rms(broyden)= 0.14692E-02
rms(prec ) = 0.19472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3534
6.3344 2.6845 2.3467 2.0940 1.1841 1.1841 0.9483 0.9483 1.0454 1.0454
0.7804 0.7804 0.7898 0.4785 0.4785 0.5297 0.4991 0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -78165.13915888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82453204
PAW double counting = 82513.74002612 -82117.15327477
entropy T*S EENTRO = 0.15081262
eigenvalues EBANDS = -5191.98135571
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59071827 eV
energy without entropy = -846.74153089 energy(sigma->0) = -846.64098914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.4459026E-03 (-0.4395870E-05)
number of electron 560.0000379 magnetization
augmentation part 41.6649097 magnetization
Broyden mixing:
rms(total) = 0.11273E-02 rms(broyden)= 0.11199E-02
rms(prec ) = 0.14267E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
6.8055 2.9055 2.5257 1.6941 1.3840 1.3840 1.0860 1.0860 1.0398 0.8315
0.8315 0.9150 0.6955 0.6955 0.4784 0.4784 0.5085 0.5085 0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -78165.68452204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82287765
PAW double counting = 82514.27466824 -82117.68824171
entropy T*S EENTRO = 0.15061904
eigenvalues EBANDS = -5191.43426564
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59116417 eV
energy without entropy = -846.74178322 energy(sigma->0) = -846.64137052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2213804E-03 (-0.1762598E-05)
number of electron 560.0000379 magnetization
augmentation part 41.6649947 magnetization
Broyden mixing:
rms(total) = 0.75093E-03 rms(broyden)= 0.74500E-03
rms(prec ) = 0.94810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3972
7.0671 3.1223 2.5750 1.8681 1.8681 1.1416 1.1416 1.1248 1.1248 0.8369
0.8369 0.8356 0.8356 0.6904 0.6904 0.4784 0.4784 0.5092 0.5092 0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -78165.85461091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82103725
PAW double counting = 82515.46055951 -82118.87432422
entropy T*S EENTRO = 0.15054398
eigenvalues EBANDS = -5191.26229146
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59138555 eV
energy without entropy = -846.74192954 energy(sigma->0) = -846.64156688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1338134E-03 (-0.9738291E-06)
number of electron 560.0000379 magnetization
augmentation part 41.6650584 magnetization
Broyden mixing:
rms(total) = 0.84179E-03 rms(broyden)= 0.84006E-03
rms(prec ) = 0.11085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4115
7.4280 3.1977 2.4422 2.4422 1.3397 1.3397 1.1530 1.1530 1.0873 1.0873
0.8725 0.8725 0.8871 0.7067 0.7067 0.7422 0.2091 0.4784 0.4784 0.5083
0.5083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -78165.94925758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82059222
PAW double counting = 82515.14817169 -82118.56182286
entropy T*S EENTRO = 0.15050426
eigenvalues EBANDS = -5191.16740739
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59151937 eV
energy without entropy = -846.74202363 energy(sigma->0) = -846.64168745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5917012E-04 (-0.7103807E-06)
number of electron 560.0000379 magnetization
augmentation part 41.6650333 magnetization
Broyden mixing:
rms(total) = 0.30441E-03 rms(broyden)= 0.29492E-03
rms(prec ) = 0.37265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4391
7.6384 3.5222 2.5022 2.5022 1.8164 1.1614 1.1614 1.1787 1.1787 0.8615
0.8615 1.0086 1.0086 0.8084 0.8084 0.7293 0.7293 0.2091 0.4784 0.4784
0.5084 0.5084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -78166.00503303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82112451
PAW double counting = 82512.41308501 -82115.82637516
entropy T*S EENTRO = 0.15050192
eigenvalues EBANDS = -5191.11258208
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59157854 eV
energy without entropy = -846.74208046 energy(sigma->0) = -846.64174585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2867958E-04 (-0.3128682E-06)
number of electron 560.0000379 magnetization
augmentation part 41.6650227 magnetization
Broyden mixing:
rms(total) = 0.20771E-03 rms(broyden)= 0.20695E-03
rms(prec ) = 0.24855E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4824
7.9108 4.2153 2.7047 2.4612 2.1069 1.3039 1.3039 1.0851 1.0851 0.8733
0.8733 1.0093 1.0093 0.9336 0.9336 0.2091 0.7107 0.7107 0.4784 0.4784
0.6816 0.5087 0.5087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -78165.99007710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82099451
PAW double counting = 82512.21740773 -82115.63062184
entropy T*S EENTRO = 0.15044185
eigenvalues EBANDS = -5191.12745266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59160722 eV
energy without entropy = -846.74204907 energy(sigma->0) = -846.64175450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1291200E-04 (-0.2082890E-06)
number of electron 560.0000379 magnetization
augmentation part 41.6650198 magnetization
Broyden mixing:
rms(total) = 0.17029E-03 rms(broyden)= 0.16945E-03
rms(prec ) = 0.19883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
7.9325 4.4283 2.6684 2.3937 2.3937 1.3303 1.3303 1.0737 1.0737 1.0405
1.0405 0.8582 0.8582 0.9542 0.9542 0.7457 0.7457 0.7188 0.7188 0.2091
0.4784 0.4784 0.5088 0.5088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -78165.99604133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82128747
PAW double counting = 82512.29029427 -82115.70344157
entropy T*S EENTRO = 0.15040370
eigenvalues EBANDS = -5191.12182296
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59162013 eV
energy without entropy = -846.74202383 energy(sigma->0) = -846.64175469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2424997E-05 (-0.6752707E-07)
number of electron 560.0000379 magnetization
augmentation part 41.6650198 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46155.25052930
-Hartree energ DENC = -78165.99198627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82130289
PAW double counting = 82512.30481851 -82115.71797745
entropy T*S EENTRO = 0.15039599
eigenvalues EBANDS = -5191.12587653
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59162255 eV
energy without entropy = -846.74201855 energy(sigma->0) = -846.64175455
--------------------------------------------------------------------------------------------------------
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 -90.0967 2 -90.1124 3 -90.1489 4 -89.9245 5 -89.9665
6 -90.1086 7 -90.2703 8 -90.0481 9 -90.0668 10 -89.6335
11 -89.9239 12 -90.2246 13 -90.1062 14 -90.0105 15 -90.2172
16 -90.0742 17 -90.9476 18 -89.9283 19 -90.1806 20 -90.0784
21 -90.2420 22 -90.0113 23 -90.0013 24 -90.5242 25 -89.9291
26 -90.3318 27 -90.0895 28 -91.0716 29 -90.6401 30 -90.3877
31 -90.1502 32 -75.4788 33 -76.0891 34 -75.9881 35 -76.0298
36 -76.4727 37 -75.9477 38 -75.9825 39 -75.6554 40 -75.9906
41 -76.1210 42 -76.0118 43 -75.7435 44 -75.9739 45 -76.2539
46 -75.9499 47 -76.4777 48 -75.4614 49 -75.9347 50 -75.9422
51 -75.8411 52 -76.4592 53 -76.0646 54 -75.9995 55 -76.1198
56 -75.9980 57 -76.0808 58 -76.0077 59 -76.1645 60 -75.9423
61 -75.9147 62 -76.3399 63 -75.4676 64 -76.2554 65 -75.9513
66 -76.7027 67 -76.5058 68 -76.1985 69 -75.9531 70 -76.3683
71 -76.0115 72 -76.1891 73 -76.0046 74 -76.3302 75 -76.0137
76 -76.4923 77 -76.0630 78 -76.1932 79 -75.4656 80 -75.8731
81 -75.9326 82 -76.3801 83 -76.5104 84 -75.9869 85 -75.9817
86 -76.7092 87 -76.0213 88 -76.3241 89 -76.0172 90 -76.2341
91 -75.9502 92 -76.0182 93 -75.9612 94 -75.7566 95 -76.2593
96 -76.1895 97 -76.1323 98 -76.1364 99 -75.7487 100 -75.8110
101 -75.9129 102 -38.9583 103 -40.7032 104 -38.9714 105 -40.6818
106 -38.9406 107 -40.7306 108 -38.9588 109 -40.7364 110 -40.1890
111 -40.2327 112 -40.3941 113 -40.0017 114 -39.7719 115 -40.1360
116 -40.2410 117 -40.0635
E-fermi : -2.3091 XC(G=0): -6.1307 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1921 2.00000
2 -21.6827 2.00000
3 -21.6186 2.00000
4 -21.5246 2.00000
5 -21.4954 2.00000
6 -21.3753 2.00000
7 -21.3728 2.00000
8 -21.3497 2.00000
9 -21.3186 2.00000
10 -21.2793 2.00000
11 -21.2701 2.00000
12 -21.2531 2.00000
13 -21.1728 2.00000
14 -21.1123 2.00000
15 -21.0058 2.00000
16 -20.9635 2.00000
17 -20.9201 2.00000
18 -20.9034 2.00000
19 -20.8142 2.00000
20 -20.7878 2.00000
21 -20.7729 2.00000
22 -20.7666 2.00000
23 -20.7523 2.00000
24 -20.6870 2.00000
25 -20.5770 2.00000
26 -20.5152 2.00000
27 -20.4408 2.00000
28 -20.4028 2.00000
29 -20.3388 2.00000
30 -20.3224 2.00000
31 -20.3124 2.00000
32 -20.2787 2.00000
33 -20.2352 2.00000
34 -20.1813 2.00000
35 -20.1438 2.00000
36 -20.1201 2.00000
37 -20.0968 2.00000
38 -20.0711 2.00000
39 -20.0565 2.00000
40 -20.0217 2.00000
41 -19.9975 2.00000
42 -19.9351 2.00000
43 -19.9223 2.00000
44 -19.9158 2.00000
45 -19.8760 2.00000
46 -19.8462 2.00000
47 -19.8263 2.00000
48 -19.8065 2.00000
49 -19.7970 2.00000
50 -19.7409 2.00000
51 -19.7328 2.00000
52 -19.7224 2.00000
53 -19.7050 2.00000
54 -19.6889 2.00000
55 -19.6701 2.00000
56 -19.6666 2.00000
57 -19.6607 2.00000
58 -19.6524 2.00000
59 -19.6400 2.00000
60 -19.6391 2.00000
61 -19.6300 2.00000
62 -19.6219 2.00000
63 -19.6181 2.00000
64 -19.5991 2.00000
65 -19.5847 2.00000
66 -19.5719 2.00000
67 -19.5612 2.00000
68 -19.5519 2.00000
69 -19.5494 2.00000
70 -19.4175 2.00000
71 -11.5295 2.00000
72 -11.0968 2.00000
73 -11.0079 2.00000
74 -10.7652 2.00000
75 -10.7506 2.00000
76 -10.7147 2.00000
77 -10.6958 2.00000
78 -10.6549 2.00000
79 -10.6246 2.00000
80 -10.4822 2.00000
81 -10.3264 2.00000
82 -9.9697 2.00000
83 -9.9546 2.00000
84 -9.8821 2.00000
85 -9.7758 2.00000
86 -9.7635 2.00000
87 -9.7444 2.00000
88 -9.6853 2.00000
89 -9.6701 2.00000
90 -9.5775 2.00000
91 -9.5602 2.00000
92 -9.2327 2.00000
93 -9.0006 2.00000
94 -8.9023 2.00000
95 -8.8640 2.00000
96 -8.7990 2.00000
97 -8.7419 2.00000
98 -8.7208 2.00000
99 -8.6166 2.00000
100 -8.5693 2.00000
101 -8.5363 2.00000
102 -8.5003 2.00000
103 -8.4069 2.00000
104 -8.3394 2.00000
105 -8.2920 2.00000
106 -8.2262 2.00000
107 -8.1416 2.00000
108 -8.1153 2.00000
109 -8.0295 2.00000
110 -8.0206 2.00000
111 -8.0093 2.00000
112 -7.9906 2.00000
113 -7.8999 2.00000
114 -7.8826 2.00000
115 -7.8718 2.00000
116 -7.8306 2.00000
117 -7.8181 2.00000
118 -7.8023 2.00000
119 -7.7464 2.00000
120 -7.7179 2.00000
121 -7.6934 2.00000
122 -7.6464 2.00000
123 -7.6421 2.00000
124 -7.6048 2.00000
125 -7.5548 2.00000
126 -7.5309 2.00000
127 -7.5100 2.00000
128 -7.4780 2.00000
129 -7.4621 2.00000
130 -7.4233 2.00000
131 -7.4009 2.00000
132 -7.3956 2.00000
133 -7.3415 2.00000
134 -7.3326 2.00000
135 -7.3310 2.00000
136 -7.2375 2.00000
137 -7.1897 2.00000
138 -7.1664 2.00000
139 -6.9575 2.00000
140 -6.8665 2.00000
141 -6.7131 2.00000
142 -6.3457 2.00000
143 -6.0581 2.00000
144 -5.8115 2.00000
145 -5.7422 2.00000
146 -5.6645 2.00000
147 -5.6596 2.00000
148 -5.5825 2.00000
149 -5.4961 2.00000
150 -5.4642 2.00000
151 -5.4199 2.00000
152 -5.4047 2.00000
153 -5.3830 2.00000
154 -5.3486 2.00000
155 -5.3332 2.00000
156 -5.2869 2.00000
157 -5.2703 2.00000
158 -5.2683 2.00000
159 -5.2430 2.00000
160 -5.2126 2.00000
161 -5.1861 2.00000
162 -5.1500 2.00000
163 -5.1357 2.00000
164 -5.1244 2.00000
165 -5.1074 2.00000
166 -5.0843 2.00000
167 -5.0290 2.00000
168 -4.9929 2.00000
169 -4.9583 2.00000
170 -4.9304 2.00000
171 -4.9050 2.00000
172 -4.8855 2.00000
173 -4.8748 2.00000
174 -4.8337 2.00000
175 -4.8246 2.00000
176 -4.8074 2.00000
177 -4.7822 2.00000
178 -4.7552 2.00000
179 -4.7085 2.00000
180 -4.6982 2.00000
181 -4.6676 2.00000
182 -4.6425 2.00000
183 -4.6355 2.00000
184 -4.6168 2.00000
185 -4.5816 2.00000
186 -4.5607 2.00000
187 -4.5437 2.00000
188 -4.5352 2.00000
189 -4.5334 2.00000
190 -4.5134 2.00000
191 -4.4901 2.00000
192 -4.4410 2.00000
193 -4.4300 2.00000
194 -4.4113 2.00000
195 -4.4002 2.00000
196 -4.3931 2.00000
197 -4.3457 2.00000
198 -4.3358 2.00000
199 -4.3268 2.00000
200 -4.2759 2.00000
201 -4.2462 2.00000
202 -4.2046 2.00000
203 -4.1797 2.00000
204 -4.1575 2.00000
205 -4.1425 2.00000
206 -4.1250 2.00000
207 -4.1099 2.00000
208 -4.0784 2.00000
209 -4.0614 2.00000
210 -4.0420 2.00000
211 -4.0331 2.00000
212 -4.0162 2.00000
213 -3.9742 2.00000
214 -3.9033 2.00000
215 -3.8823 2.00000
216 -3.8643 2.00000
217 -3.8370 2.00000
218 -3.8081 2.00000
219 -3.7802 2.00000
220 -3.7709 2.00000
221 -3.7608 2.00000
222 -3.7287 2.00000
223 -3.7056 2.00000
224 -3.6850 2.00000
225 -3.6578 2.00000
226 -3.6233 2.00000
227 -3.6112 2.00000
228 -3.5904 2.00000
229 -3.5861 2.00000
230 -3.5711 2.00000
231 -3.5598 2.00000
232 -3.5502 2.00000
233 -3.5377 2.00000
234 -3.4803 2.00000
235 -3.4732 2.00000
236 -3.4228 2.00000
237 -3.4094 2.00000
238 -3.4017 2.00000
239 -3.3767 2.00000
240 -3.3665 2.00000
241 -3.3590 2.00000
242 -3.3133 2.00000
243 -3.2966 2.00000
244 -3.2743 2.00000
245 -3.2455 2.00000
246 -3.2090 2.00000
247 -3.1882 2.00000
248 -3.1666 2.00000
249 -3.1550 2.00000
250 -3.1494 2.00000
251 -3.1225 2.00000
252 -3.0975 2.00000
253 -3.0797 2.00000
254 -3.0495 2.00000
255 -3.0172 2.00001
256 -3.0026 2.00001
257 -2.9956 2.00001
258 -2.9636 2.00004
259 -2.9604 2.00004
260 -2.9410 2.00007
261 -2.9299 2.00010
262 -2.9000 2.00024
263 -2.8834 2.00038
264 -2.8572 2.00074
265 -2.8503 2.00088
266 -2.8017 2.00273
267 -2.7550 2.00711
268 -2.7382 2.00973
269 -2.6941 2.02023
270 -2.6660 2.03005
271 -2.6592 2.03281
272 -2.6057 2.05681
273 -2.5547 2.07091
274 -2.5479 2.07061
275 -2.5060 2.04693
276 -2.4911 2.02614
277 -2.4600 1.95504
278 -2.4350 1.86563
279 -2.4087 1.73796
280 -2.3990 1.68209
281 2.7027 -0.00000
282 3.1084 0.00000
283 3.6557 0.00000
284 4.0545 0.00000
285 4.3639 0.00000
286 4.3824 0.00000
287 4.4686 0.00000
288 4.5822 0.00000
289 4.6688 0.00000
290 4.8640 0.00000
291 4.9964 0.00000
292 5.0792 0.00000
293 5.1047 0.00000
294 5.2583 0.00000
295 5.2962 0.00000
296 5.3486 0.00000
297 5.3951 0.00000
298 5.4523 0.00000
299 5.5145 0.00000
300 5.5587 0.00000
301 5.5792 0.00000
302 5.7423 0.00000
303 5.7881 0.00000
304 5.8278 0.00000
305 5.8917 0.00000
306 5.9588 0.00000
307 6.0300 0.00000
308 6.1293 0.00000
309 6.1520 0.00000
310 6.2360 0.00000
311 6.2441 0.00000
312 6.2765 0.00000
313 6.3318 0.00000
314 6.3805 0.00000
315 6.4284 0.00000
316 6.4379 0.00000
317 6.4729 0.00000
318 6.4998 0.00000
319 6.5481 0.00000
320 6.5699 0.00000
321 6.6147 0.00000
322 6.6257 0.00000
323 6.6412 0.00000
324 6.7075 0.00000
325 6.7285 0.00000
326 6.7825 0.00000
327 6.7944 0.00000
328 6.8214 0.00000
329 6.8572 0.00000
330 6.8944 0.00000
331 6.9208 0.00000
332 6.9455 0.00000
333 6.9575 0.00000
334 7.0053 0.00000
335 7.0217 0.00000
336 7.0725 0.00000
337 7.1035 0.00000
338 7.1214 0.00000
339 7.1323 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
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 57549.50598 57693.97037-69088.41493 27.36753 286.33031 -219.11838
Hartree 67682.34157 67421.14324-56937.51160 35.64096 280.88179 -104.42348
E(xc) -2611.27043 -2609.18058 -2610.94612 0.89065 -0.07859 -0.50262
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n-local -802.10019 -794.17711 -778.33118 -8.79339 -1.30707 -2.16196
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Kinetic 10563.73112 10459.10474 10427.72854 -9.78144 3.15046 40.99156
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.3219035 -24.9034900 -41.6125686 6.7556426 0.2365242 1.0612590
in kB -11.0354728 -17.9365304 -29.9711045 4.8656951 0.1703546 0.7643629
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.396E-03 -.121E-03 0.876E-03
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0.559E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.539E-03 -.230E-03 0.814E-03
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0.222E+02 0.222E+03 -.892E+03 -.284E+02 -.246E+03 0.907E+03 0.629E+01 0.239E+02 -.148E+02 0.368E-04 0.423E-04 -.103E-03
-.146E+02 -.618E+02 0.290E+03 0.180E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 -.201E-03 -.105E-04 0.656E-03
0.813E+02 0.120E+03 -.992E+03 -.940E+02 -.123E+03 0.102E+04 0.126E+02 0.289E+01 -.289E+02 0.601E-04 0.119E-03 -.696E-04
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0.106E+02 0.314E+01 -.491E+03 -.119E+02 -.177E+02 0.481E+03 0.132E+01 0.145E+02 0.106E+02 -.230E-03 0.967E-04 0.912E-04
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0.442E+01 0.491E+02 0.702E+03 -.449E+01 -.642E+02 -.706E+03 0.159E+00 0.151E+02 0.360E+01 0.475E-03 0.357E-03 0.358E-03
0.480E+02 0.638E+02 -.180E+03 -.619E+02 -.770E+02 0.164E+03 0.130E+02 0.134E+02 0.175E+02 -.337E-03 0.143E-03 0.493E-03
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.375E-03 0.201E-03 0.666E-03
0.278E+02 0.170E+02 -.389E+03 -.380E+02 -.104E+02 0.401E+03 0.102E+02 -.666E+01 -.122E+02 -.101E-03 0.165E-03 0.266E-03
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0.883E+02 -.113E+03 -.652E+03 -.108E+03 0.114E+03 0.632E+03 0.195E+02 -.374E+00 0.195E+02 0.113E-03 -.373E-04 -.220E-03
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0.725E+02 -.145E+03 -.681E+03 -.843E+02 0.168E+03 0.654E+03 0.118E+02 -.221E+02 0.268E+02 0.584E-05 -.202E-03 0.142E-03
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-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.159E-04 -.770E-04 -.592E-04
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-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.161E-04 0.939E-04 -.472E-04
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0.452E+02 0.543E+02 -.940E+02 -.509E+02 -.590E+02 0.906E+02 0.574E+01 0.464E+01 0.342E+01 -.959E-06 0.675E-04 0.185E-04
0.497E+02 -.741E+02 -.146E+03 -.548E+02 0.806E+02 0.146E+03 0.508E+01 -.651E+01 0.474E+00 0.321E-04 -.137E-04 -.500E-04
-.258E+02 0.745E+02 -.160E+03 0.281E+02 -.823E+02 0.160E+03 -.220E+01 0.781E+01 -.313E+00 -.205E-04 0.491E-04 0.303E-04
0.231E+02 -.617E+01 -.193E+03 -.275E+02 0.375E+01 0.200E+03 0.431E+01 0.244E+01 -.636E+01 0.910E-05 -.331E-04 -.965E-05
-.757E+02 -.540E+02 -.162E+03 0.818E+02 0.595E+02 0.164E+03 -.608E+01 -.552E+01 -.128E+01 0.177E-04 -.960E-04 -.568E-04
-.673E+01 -.384E+01 -.196E+03 0.892E+01 0.294E+01 0.204E+03 -.215E+01 0.869E+00 -.797E+01 -.393E-04 -.572E-04 -.164E-03
0.355E+02 -.769E+02 -.203E+03 -.377E+02 0.822E+02 0.210E+03 0.216E+01 -.526E+01 -.632E+01 -.594E-05 -.265E-04 -.257E-04
-----------------------------------------------------------------------------------------------
-.922E+02 -.851E+02 0.472E+02 0.433E-12 0.313E-12 -.341E-12 0.922E+02 0.851E+02 -.472E+02 0.839E-03 -.139E-02 0.354E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.035662 0.026598 0.026281
3.58065 1.22216 7.20237 -0.056462 -0.052723 0.028315
2.95999 0.87650 14.27921 0.025980 -0.003041 0.025439
0.91763 3.88766 3.51309 -0.024544 -0.008052 0.092620
0.84938 3.73618 10.84339 -0.215423 0.289855 -0.638960
3.36384 3.62790 5.36278 0.018726 0.007723 0.076373
3.31790 3.42039 12.58618 0.034132 0.037736 -0.012640
1.19462 6.16473 8.95528 -0.036171 -0.147106 0.109507
3.63807 6.09720 7.19090 0.026650 0.019208 0.110718
3.07859 5.83417 14.37803 0.080874 0.023364 0.119161
1.04515 8.74535 3.44062 0.021922 -0.006990 0.099675
0.79931 8.55019 10.86674 0.199218 -0.043881 -0.060782
3.44327 8.50887 5.35962 -0.006472 -0.042398 0.107997
3.30188 8.20560 12.61816 0.052987 -0.009815 -0.052207
6.02722 1.70194 9.06670 0.054512 -0.089486 -0.216433
8.41137 0.97806 7.22696 0.065352 0.003572 0.012508
7.90674 1.19934 14.45703 -0.000865 0.019594 0.038695
5.75312 3.60997 3.48643 0.012171 0.015362 0.092533
5.78579 4.15253 10.80634 -0.187546 0.878269 -0.300505
8.19149 3.40094 5.38287 0.024095 0.005462 0.093416
8.10297 3.44876 12.56157 0.009995 0.067179 0.049768
6.09912 6.62892 9.02959 -0.065800 -0.058538 0.129393
8.47371 5.90592 7.15372 -0.009519 0.034389 0.088651
7.93900 6.41481 15.31154 -0.014521 0.067469 0.015613
5.82431 8.48726 3.46446 -0.002881 0.013770 0.092922
5.68854 9.02657 10.85883 0.355721 -0.657445 0.552057
8.28989 8.29991 5.31138 0.006485 -0.008539 0.134593
8.12785 8.34623 12.77723 0.011488 0.023271 0.016510
9.39388 3.79462 15.24211 -0.001170 0.021877 -0.051143
5.29311 2.13437 15.31028 0.015163 -0.038580 -0.042007
6.09533 4.71387 16.91600 -0.119883 0.119110 0.165731
0.63546 0.18203 2.42785 -0.013529 -0.007519 -0.033145
0.73207 0.31376 10.27931 -0.123037 0.018468 -0.101815
2.87554 2.37976 6.29488 -0.006637 0.043682 -0.024425
2.98643 1.84398 12.95531 -0.006516 -0.006917 -0.014785
1.44258 2.65182 2.52740 0.006820 0.005437 -0.043540
1.45982 2.72874 9.72879 -0.024660 -0.078582 -0.036986
4.01271 4.80434 6.28263 0.006831 -0.111748 -0.062058
3.43988 4.31437 13.94694 -0.010133 0.008206 0.026100
4.47080 3.04400 4.31939 0.059797 -0.023163 -0.055083
4.30768 3.68722 11.26732 -0.522430 -0.669067 1.363823
2.10813 4.27747 4.56105 -0.072368 0.018566 -0.059203
1.86416 3.95769 12.05554 0.006230 -0.006463 0.011079
2.54297 0.71836 8.35384 0.041317 -0.000483 -0.027321
1.46583 0.73462 14.92033 0.000152 -0.002660 -0.000897
0.07447 1.44374 7.88135 -0.019724 0.027805 -0.043103
8.72930 2.26391 15.41349 -0.030226 -0.007022 -0.005773
0.43282 5.10407 2.57692 0.003102 -0.001598 -0.021168
0.62879 5.16990 10.11027 -0.215836 0.100345 -0.315123
2.94232 7.26556 6.29074 -0.023849 0.084734 -0.070767
3.62636 6.70779 13.10787 -0.031985 -0.018223 0.009661
1.55355 7.46494 2.50534 0.000532 -0.013536 -0.035401
1.34154 7.61766 9.66182 -0.027694 0.086556 0.063741
4.04763 9.70253 6.29233 0.017045 -0.064350 -0.047024
3.62574 9.19974 13.86531 -0.006257 0.008578 0.035853
4.58206 7.92083 4.35471 0.066239 0.007068 -0.047434
4.22387 8.51366 11.33720 0.414493 0.297644 -0.528715
2.21342 9.14452 4.50882 -0.071911 0.020208 -0.059810
1.75585 8.46556 12.18141 -0.040101 0.036538 -0.011102
2.63791 5.65983 8.40368 0.020396 0.019957 -0.054690
0.21787 6.29261 7.66720 0.004941 0.044605 -0.053162
9.08774 5.31922 15.86876 0.039212 -0.014161 0.008800
5.37499 9.65934 2.45523 0.032274 -0.020065 -0.030345
5.54627 0.81586 10.35004 0.085372 -0.044123 0.237742
7.90330 1.93310 6.01566 -0.023141 0.066231 -0.033824
7.60589 1.95735 13.02872 -0.013423 -0.015536 0.008577
6.27660 2.34148 2.54339 -0.003213 -0.009134 -0.036806
6.35765 3.19769 9.61702 0.058586 -0.048698 0.192923
8.50401 4.36893 6.64983 -0.002790 -0.110113 -0.089735
8.91031 4.19657 13.73520 -0.021166 -0.012283 0.006364
9.43985 3.24281 4.36181 0.096996 -0.017853 -0.078036
9.16057 3.21527 11.41894 1.138834 -0.297165 -1.778204
6.91752 3.98328 4.56456 -0.073304 0.020762 -0.055987
6.81775 4.26331 12.05953 -0.001281 -0.005320 -0.007278
7.33201 0.98390 8.43668 -0.098141 0.030952 0.059720
6.49967 0.97176 15.28394 0.012825 -0.016314 -0.016746
4.89063 1.84584 7.92346 0.035763 0.015983 0.047677
3.83828 1.44836 15.54300 -0.054502 -0.008593 -0.018227
5.33828 4.79881 2.48351 0.016379 0.009671 -0.050056
5.66636 5.67604 10.26968 -0.179716 0.022330 -0.318567
7.98832 6.81285 5.89714 -0.018813 0.074493 -0.069257
8.01071 7.01130 13.75852 0.019645 0.018976 -0.045750
6.31671 7.20436 2.52549 0.008076 -0.000265 -0.031742
6.25662 8.12866 9.63391 -0.010366 0.113494 -0.056568
8.60621 9.23844 6.60336 0.005881 -0.078752 -0.065696
8.60591 9.53988 13.91522 0.023488 -0.019468 -0.018318
9.53717 8.16664 4.29089 0.095367 -0.003794 -0.076071
9.06503 8.10797 11.39279 -0.921452 0.201032 1.952603
7.01990 8.89665 4.49628 -0.082893 0.053034 -0.079348
6.69470 8.85668 12.17207 -0.026474 0.006439 -0.025377
7.50172 6.09504 8.43550 0.006427 -0.018324 -0.033240
6.55103 5.58742 15.58439 -0.029906 -0.033899 0.065809
5.00684 6.67406 7.83667 -0.034730 0.013860 -0.086443
3.89194 6.02865 15.77613 -0.049126 -0.050060 -0.202216
5.47474 3.28597 16.41741 0.020991 0.065188 0.053912
5.29630 2.71172 13.76498 -0.009143 0.000853 0.006265
8.12180 7.64007 16.39018 0.005195 -0.007671 0.002634
1.17809 3.56734 15.73579 0.010999 0.028896 0.006604
1.53140 6.33875 14.55563 -0.004229 -0.001181 -0.013648
7.39418 4.23660 17.82449 0.057389 -0.022436 0.009465
5.10383 5.55562 17.95027 0.173281 -0.158008 -0.191775
0.94317 1.12583 2.52410 -0.000714 -0.004985 0.005894
1.88421 2.93589 1.71068 0.006991 -0.012367 0.019896
0.87289 5.99837 2.57787 -0.000300 -0.007870 0.011321
1.98471 7.71363 1.67129 0.001247 -0.009846 0.034672
5.71013 0.85173 2.54231 0.001256 -0.014213 -0.011862
6.65283 2.60701 1.68821 0.002044 -0.006688 0.025479
5.71277 5.72099 2.54868 0.005562 -0.006569 0.008735
6.70632 7.45709 1.67235 0.007966 -0.012161 0.031181
5.97364 2.27181 13.20283 -0.010016 0.023474 0.011357
0.78959 0.17766 14.48615 -0.018924 -0.002701 -0.002830
7.51241 8.39334 16.30728 0.024865 0.003108 0.015850
1.42244 2.61845 15.75970 0.013256 -0.011087 0.001337
1.02861 6.02697 15.33522 -0.019372 0.011249 -0.023483
8.08701 4.90295 17.96288 0.051143 -0.010463 0.002045
5.37841 5.43674 18.87405 0.041070 -0.027001 0.033993
3.62012 6.63913 16.47382 -0.030798 0.034863 0.025059
-----------------------------------------------------------------------------------
total drift: -0.018999 -0.014193 0.036245
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5916225541 eV
energy without entropy= -846.7420185457 energy(sigma->0) = -846.64175455
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.502 2.117
4 0.627 0.982 0.504 2.113
5 0.623 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.474 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.990 0.505 2.126
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.629 1.003 0.531 2.163
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 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.934 0.459 2.011
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 0.598 0.886 0.427 1.912
29 0.622 0.949 0.467 2.038
30 0.625 0.975 0.495 2.095
31 0.620 0.946 0.465 2.032
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.236 2.976 0.006 4.217
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 2.996 0.006 4.240
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
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 1.237 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.991 0.007 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.951 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.239
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 4.245
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 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.952 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.242 2.973 0.007 4.223
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.964 0.004 4.196
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 1.233 2.948 0.005 4.187
87 1.229 3.008 0.004 4.242
88 1.238 2.956 0.005 4.199
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 2.967 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.241 2.976 0.010 4.226
95 1.229 3.002 0.005 4.235
96 1.247 2.976 0.011 4.234
97 1.243 2.954 0.011 4.208
98 1.247 2.956 0.011 4.214
99 1.245 2.958 0.010 4.213
100 1.245 2.954 0.011 4.209
101 1.248 2.943 0.011 4.202
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 0.148 0.006 0.000 0.154
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 0.155
115 0.153 0.006 0.000 0.160
116 0.155 0.006 0.000 0.161
117 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 108.15 239.30 16.11 363.55
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1118.681
User time (sec): 913.307
System time (sec): 205.373
Elapsed time (sec): 1119.102
Maximum memory used (kb): 948136.
Average memory used (kb): N/A
Minor page faults: 330592
Major page faults: 0
Voluntary context switches: 25316