iterations/neb0_image09_iter54_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 14:17:54
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 0.341 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 1.62 51 1.63 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 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 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 0.856 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 0.653- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.625 0.484 0.722- 95 1.63 101 1.65 92 1.66 100 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.307 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 0.373 0.688 0.560- 14 1.61 10 1.63
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 0.868 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.932 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 0.437 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 1.67
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.394 0.148 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 0.719 0.587- 28 1.66 24 1.67
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.883 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 0.618 0.673- 117 0.97 10 1.62
95 0.561 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 0.98 31 1.65
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 0.268 0.673- 98 0.98
114 0.106 0.618 0.655- 99 0.98
115 0.830 0.503 0.767- 100 0.97
116 0.552 0.558 0.806- 101 0.98
117 0.372 0.682 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
0.303870430 0.089967920 0.609562850
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340685780 0.351259910 0.537204610
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.316378570 0.598803290 0.613885070
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339020810 0.841886910 0.538597270
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811497520 0.123024400 0.617050240
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831547790 0.353960370 0.536190690
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814543620 0.658179910 0.653534440
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834098510 0.856467600 0.545413550
0.964039340 0.389310890 0.650531640
0.543279800 0.219034060 0.653475020
0.625172690 0.483784380 0.722037150
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306664270 0.189344860 0.553061020
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353220990 0.442805670 0.595378930
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191318480 0.406162600 0.514618540
0.260968990 0.073721060 0.356579720
0.150497040 0.075457150 0.636872380
0.007642540 0.148162020 0.336411780
0.895724620 0.232080450 0.657903230
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.372707720 0.688478610 0.559752840
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372131630 0.944111550 0.591818910
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180236590 0.868387920 0.519934410
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.932167300 0.545511680 0.677403750
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780653510 0.200725850 0.556073330
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914429440 0.430519800 0.586269270
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699657020 0.437461500 0.514761920
0.752439570 0.100971920 0.360115750
0.667087230 0.099887100 0.652377740
0.501895550 0.189427200 0.338209490
0.394189590 0.148294720 0.663477140
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822239910 0.719404890 0.587209240
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.883448310 0.978942450 0.593908930
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686964260 0.908886850 0.519529700
0.769855280 0.625497020 0.360065400
0.672037790 0.573358920 0.665267480
0.513820880 0.684917630 0.334504850
0.399311790 0.618388030 0.673366450
0.561216950 0.337490310 0.700646130
0.543724370 0.278174650 0.587514680
0.833188360 0.783769470 0.699567860
0.120818420 0.365913080 0.671705480
0.157453010 0.650536740 0.621433710
0.758689990 0.434595530 0.760849900
0.523992450 0.570259570 0.765819520
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
0.613203590 0.232973130 0.563514550
0.081177290 0.018251330 0.618336220
0.770727330 0.861112970 0.695929790
0.145966440 0.268442090 0.672690570
0.105700700 0.618411900 0.654634420
0.829669180 0.503353070 0.766724370
0.551827250 0.557913260 0.805589050
0.371530320 0.681776020 0.703254180
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
0.30387043 0.08996792 0.60956285
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34068578 0.35125991 0.53720461
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31637857 0.59880329 0.61388507
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33902081 0.84188691 0.53859727
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81149752 0.12302440 0.61705024
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83154779 0.35396037 0.53619069
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81454362 0.65817991 0.65353444
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83409851 0.85646760 0.54541355
0.96403934 0.38931089 0.65053164
0.54327980 0.21903406 0.65347502
0.62517269 0.48378438 0.72203715
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30666427 0.18934486 0.55306102
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35322099 0.44280567 0.59537893
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19131848 0.40616260 0.51461854
0.26096899 0.07372106 0.35657972
0.15049704 0.07545715 0.63687238
0.00764254 0.14816202 0.33641178
0.89572462 0.23208045 0.65790323
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37270772 0.68847861 0.55975284
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37213163 0.94411155 0.59181891
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18023659 0.86838792 0.51993441
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93216730 0.54551168 0.67740375
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78065351 0.20072585 0.55607333
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91442944 0.43051980 0.58626927
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69965702 0.43746150 0.51476192
0.75243957 0.10097192 0.36011575
0.66708723 0.09988710 0.65237774
0.50189555 0.18942720 0.33820949
0.39418959 0.14829472 0.66347714
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82223991 0.71940489 0.58720924
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88344831 0.97894245 0.59390893
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68696426 0.90888685 0.51952970
0.76985528 0.62549702 0.36006540
0.67203779 0.57335892 0.66526748
0.51382088 0.68491763 0.33450485
0.39931179 0.61838803 0.67336645
0.56121695 0.33749031 0.70064613
0.54372437 0.27817465 0.58751468
0.83318836 0.78376947 0.69956786
0.12081842 0.36591308 0.67170548
0.15745301 0.65053674 0.62143371
0.75868999 0.43459553 0.76084990
0.52399245 0.57025957 0.76581952
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
0.61320359 0.23297313 0.56351455
0.08117729 0.01825133 0.61833622
0.77072733 0.86111297 0.69592979
0.14596644 0.26844209 0.67269057
0.10570070 0.61841190 0.65463442
0.82966918 0.50335307 0.76672437
0.55182725 0.55791326 0.80558905
0.37153032 0.68177602 0.70325418
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96101071 0.87667620 14.28064339
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31975126 3.42278897 12.58545770
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.08289403 5.83493087 14.38190298
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30352726 8.20361545 12.61808449
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90749151 1.19878912 14.45605557
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10286776 3.44910311 12.56170390
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93717369 6.41351566 15.31079573
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12772279 8.34569436 12.77777412
9.39390782 3.79356989 15.24044709
5.29389222 2.13433797 15.30940366
6.09188275 4.71414981 16.91565530
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.98823478 1.84503691 12.95693660
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44189836 4.31484015 13.94834705
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86426849 3.95777835 12.05631848
2.54296535 0.71836160 8.35383557
1.46649132 0.73527862 14.92044232
0.07447136 1.44373813 7.88134753
8.72822733 2.26146617 15.41314634
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.63178329 6.70875589 13.11371041
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62616968 9.19972506 13.86494404
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75628301 8.46184978 12.18085698
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.08333646 5.31564037 15.86999829
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60693761 1.95593691 13.02750803
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.91049308 4.19512270 13.73492885
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81768189 4.26276484 12.05967754
7.33201195 0.98390270 8.43667655
6.50031144 0.97333187 15.28369693
4.89063085 1.84583925 7.92346370
3.84110951 1.44503121 15.54373012
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01216880 7.01011146 13.75695017
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.60860304 9.53912849 13.91390836
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69399958 8.85648431 12.17137556
7.50171620 6.09504312 8.43549697
6.54855128 5.58699279 15.58567364
5.00683508 6.67405656 7.83667258
3.89102186 6.02577085 15.77541371
5.46867755 3.28861358 16.41451333
5.29822425 2.71062281 13.76410592
8.11885400 7.63730052 16.38925196
1.17729335 3.56557414 15.73650104
1.53427251 6.33903817 14.55875010
7.39291804 4.23483791 17.82494799
5.10595011 5.55679173 17.94137465
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
5.97525201 2.27016473 13.20183855
0.79101749 0.17784680 14.48618309
7.51021374 8.39096034 16.30402042
1.42234370 2.61578563 15.75957941
1.02998145 6.02600345 15.33656571
8.08456198 4.90483339 17.96257319
5.37718131 5.43648534 18.87308247
3.62031033 6.64344371 16.47561389
--------------------------------------------------------------------------------------------------------
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 426148. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12082. 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 1350
Maximum index for augmentation-charges 1359 (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) : 0.4236523E+04 (-0.2386302E+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 = 46161.87664598
-Hartree energ DENC = -76267.68839837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91607476
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01307522
eigenvalues EBANDS = -1930.65389530
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.52341870 eV
energy without entropy = 4236.51034348 energy(sigma->0) = 4236.51906029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664266E+04 (-0.4564187E+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 = 46161.87664598
-Hartree energ DENC = -76267.68839837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91607476
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01048799
eigenvalues EBANDS = -6594.91680908
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.74208231 eV
energy without entropy = -427.75257030 energy(sigma->0) = -427.74557831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151848E+03 (-0.5130101E+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 = 46161.87664598
-Hartree energ DENC = -76267.68839837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91607476
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18607304
eigenvalues EBANDS = -7110.27718514
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.92687332 eV
energy without entropy = -943.11294636 energy(sigma->0) = -942.98889767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229935E+02 (-0.1225418E+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 = 46161.87664598
-Hartree energ DENC = -76267.68839837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91607476
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19080266
eigenvalues EBANDS = -7122.58126217
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.22622073 eV
energy without entropy = -955.41702339 energy(sigma->0) = -955.28982162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4044091E+00 (-0.4038755E+00)
number of electron 560.0000454 magnetization
augmentation part 51.8771730 magnetization
Broyden mixing:
rms(total) = 0.81262E+01 rms(broyden)= 0.81206E+01
rms(prec ) = 0.84387E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -76267.68839837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91607476
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19053744
eigenvalues EBANDS = -7122.98540607
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.63062985 eV
energy without entropy = -955.82116729 energy(sigma->0) = -955.69414233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079793E+03 (-0.4713150E+02)
number of electron 560.0000379 magnetization
augmentation part 42.2383579 magnetization
Broyden mixing:
rms(total) = 0.37637E+01 rms(broyden)= 0.37614E+01
rms(prec ) = 0.37972E+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 = 46161.87664598
-Hartree energ DENC = -77593.08351271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.76116176
PAW double counting = 45911.52342044 -45514.88884301
entropy T*S EENTRO = 0.06640198
eigenvalues EBANDS = -5749.62378603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.65134059 eV
energy without entropy = -847.71774257 energy(sigma->0) = -847.67347458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5765488E+00 (-0.1470468E+01)
number of electron 560.0000377 magnetization
augmentation part 41.5549337 magnetization
Broyden mixing:
rms(total) = 0.14782E+01 rms(broyden)= 0.14779E+01
rms(prec ) = 0.15085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
1.2849 1.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -77811.94837356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.90810289
PAW double counting = 65541.19663970 -65144.24046640
entropy T*S EENTRO = 0.10848939
eigenvalues EBANDS = -5541.69300082
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07479183 eV
energy without entropy = -847.18328121 energy(sigma->0) = -847.11095495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.3402584E+00 (-0.1821270E+00)
number of electron 560.0000381 magnetization
augmentation part 41.7719628 magnetization
Broyden mixing:
rms(total) = 0.60570E+00 rms(broyden)= 0.60561E+00
rms(prec ) = 0.62436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4983
1.0723 1.0723 2.3503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -77927.24673244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.95156638
PAW double counting = 75905.77966487 -75508.84745978
entropy T*S EENTRO = 0.05051845
eigenvalues EBANDS = -5430.01590788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73453343 eV
energy without entropy = -846.78505188 energy(sigma->0) = -846.75137291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.9130891E-01 (-0.6877711E-01)
number of electron 560.0000381 magnetization
augmentation part 41.7009456 magnetization
Broyden mixing:
rms(total) = 0.14880E+00 rms(broyden)= 0.14852E+00
rms(prec ) = 0.16405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3928
2.4604 1.1314 1.1314 0.8480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -78045.87341927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.16797499
PAW double counting = 83007.87410808 -82611.50417976
entropy T*S EENTRO = 0.07158573
eigenvalues EBANDS = -5315.97311127
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64322452 eV
energy without entropy = -846.71481025 energy(sigma->0) = -846.66708643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5993247E-02 (-0.1776838E-01)
number of electron 560.0000380 magnetization
augmentation part 41.6684662 magnetization
Broyden mixing:
rms(total) = 0.13579E+00 rms(broyden)= 0.13517E+00
rms(prec ) = 0.15367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2411
2.4943 1.2868 1.0599 0.8563 0.5081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -78072.37214128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08105692
PAW double counting = 83242.74909295 -82846.38988922
entropy T*S EENTRO = 0.09153792
eigenvalues EBANDS = -5290.39070553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63723127 eV
energy without entropy = -846.72876919 energy(sigma->0) = -846.66774391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.4024250E-01 (-0.4620094E-02)
number of electron 560.0000380 magnetization
augmentation part 41.6621919 magnetization
Broyden mixing:
rms(total) = 0.80496E-01 rms(broyden)= 0.80067E-01
rms(prec ) = 0.95243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2238
2.5140 1.4877 1.0323 0.9401 0.9401 0.4285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -78084.15330060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28240424
PAW double counting = 83144.76722470 -82748.37169240
entropy T*S EENTRO = 0.12854363
eigenvalues EBANDS = -5278.84398532
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59698877 eV
energy without entropy = -846.72553240 energy(sigma->0) = -846.63983665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3777
total energy-change (2. order) : 0.3407065E-02 (-0.1076754E-01)
number of electron 560.0000378 magnetization
augmentation part 41.6689299 magnetization
Broyden mixing:
rms(total) = 0.98975E-01 rms(broyden)= 0.98547E-01
rms(prec ) = 0.11817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1232
2.5584 1.2297 1.1132 1.0641 1.0641 0.4165 0.4165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -78096.43272212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40450438
PAW double counting = 82909.77631068 -82513.31894295
entropy T*S EENTRO = 0.13394598
eigenvalues EBANDS = -5266.75049465
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59358171 eV
energy without entropy = -846.72752769 energy(sigma->0) = -846.63823037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) :-0.2515976E-03 (-0.1540406E-01)
number of electron 560.0000380 magnetization
augmentation part 41.6692074 magnetization
Broyden mixing:
rms(total) = 0.74511E-01 rms(broyden)= 0.73706E-01
rms(prec ) = 0.96575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0830
2.5585 1.6983 1.0715 1.0715 1.0380 0.4208 0.4028 0.4028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -78103.78542525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47533597
PAW double counting = 82974.40359461 -82577.94139114
entropy T*S EENTRO = 0.13187074
eigenvalues EBANDS = -5259.47163521
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59383330 eV
energy without entropy = -846.72570404 energy(sigma->0) = -846.63779022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.1569127E-01 (-0.5708759E-02)
number of electron 560.0000379 magnetization
augmentation part 41.6678693 magnetization
Broyden mixing:
rms(total) = 0.29191E-01 rms(broyden)= 0.28714E-01
rms(prec ) = 0.39447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0728
2.5552 1.9841 1.0612 1.0612 1.0110 0.6446 0.6446 0.4113 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -78113.09046872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56990960
PAW double counting = 82760.12785622 -82363.62329395
entropy T*S EENTRO = 0.14123826
eigenvalues EBANDS = -5250.29720042
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57814203 eV
energy without entropy = -846.71938029 energy(sigma->0) = -846.62522145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1006749E-02 (-0.1495984E-02)
number of electron 560.0000379 magnetization
augmentation part 41.6635524 magnetization
Broyden mixing:
rms(total) = 0.29538E-01 rms(broyden)= 0.29406E-01
rms(prec ) = 0.39887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0846
2.5090 2.5090 1.0056 1.0056 1.0395 1.0395 0.5411 0.5411 0.3281 0.3281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -78124.56863646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65562498
PAW double counting = 82619.96583068 -82223.42858644
entropy T*S EENTRO = 0.14373460
eigenvalues EBANDS = -5238.93891963
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57713528 eV
energy without entropy = -846.72086989 energy(sigma->0) = -846.62504682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) :-0.5690040E-03 (-0.6702854E-03)
number of electron 560.0000378 magnetization
augmentation part 41.6637779 magnetization
Broyden mixing:
rms(total) = 0.40709E-01 rms(broyden)= 0.40614E-01
rms(prec ) = 0.54293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0821
2.5323 2.5323 1.2338 1.2338 1.0398 1.0398 0.5950 0.5950 0.4061 0.4061
0.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -78134.49536272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70804469
PAW double counting = 82504.26734596 -82107.70043333
entropy T*S EENTRO = 0.14632936
eigenvalues EBANDS = -5229.09744522
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57770429 eV
energy without entropy = -846.72403365 energy(sigma->0) = -846.62648074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.1451993E-02 (-0.7543366E-03)
number of electron 560.0000379 magnetization
augmentation part 41.6644924 magnetization
Broyden mixing:
rms(total) = 0.11723E-01 rms(broyden)= 0.11320E-01
rms(prec ) = 0.18104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0966
2.6884 2.4442 1.3941 1.3941 1.0434 1.0434 0.7997 0.7997 0.4206 0.4206
0.4156 0.2954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -78142.34118931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73129005
PAW double counting = 82498.98515051 -82102.40716820
entropy T*S EENTRO = 0.14626514
eigenvalues EBANDS = -5221.28441747
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57625230 eV
energy without entropy = -846.72251743 energy(sigma->0) = -846.62500734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.2618313E-02 (-0.2759341E-03)
number of electron 560.0000379 magnetization
augmentation part 41.6650291 magnetization
Broyden mixing:
rms(total) = 0.14613E-01 rms(broyden)= 0.14488E-01
rms(prec ) = 0.20119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0986
2.9431 2.5308 1.2897 1.2897 1.1566 1.1566 0.8531 0.8531 0.6328 0.4274
0.4274 0.4258 0.2961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -78151.75903942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76416412
PAW double counting = 82504.70116743 -82108.11542186
entropy T*S EENTRO = 0.14789117
eigenvalues EBANDS = -5211.91144902
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57887061 eV
energy without entropy = -846.72676178 energy(sigma->0) = -846.62816767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) :-0.2046463E-02 (-0.2117355E-03)
number of electron 560.0000379 magnetization
augmentation part 41.6650605 magnetization
Broyden mixing:
rms(total) = 0.77866E-02 rms(broyden)= 0.76986E-02
rms(prec ) = 0.11630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1309
3.3586 2.5781 1.3760 1.3760 1.4379 1.0916 0.8466 0.8466 0.7722 0.5542
0.4427 0.4427 0.4128 0.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -78158.20185906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78814856
PAW double counting = 82493.61917893 -82097.02904180
entropy T*S EENTRO = 0.14953800
eigenvalues EBANDS = -5205.50069869
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58091707 eV
energy without entropy = -846.73045507 energy(sigma->0) = -846.63076307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2885360E-02 (-0.1410281E-03)
number of electron 560.0000379 magnetization
augmentation part 41.6641037 magnetization
Broyden mixing:
rms(total) = 0.82893E-02 rms(broyden)= 0.82714E-02
rms(prec ) = 0.10945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1627
3.8438 2.5822 2.0481 1.2150 1.2150 1.0615 0.9335 0.9335 0.7267 0.7267
0.5143 0.5143 0.4146 0.4146 0.2966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -78163.93295886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80647559
PAW double counting = 82499.29436320 -82102.70378427
entropy T*S EENTRO = 0.14963507
eigenvalues EBANDS = -5199.79135014
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58380243 eV
energy without entropy = -846.73343750 energy(sigma->0) = -846.63368079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2194134E-02 (-0.3934687E-04)
number of electron 560.0000379 magnetization
augmentation part 41.6643485 magnetization
Broyden mixing:
rms(total) = 0.39952E-02 rms(broyden)= 0.39703E-02
rms(prec ) = 0.52472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
4.6208 2.6449 2.1732 1.2549 1.2549 1.1051 1.1051 1.0831 0.7818 0.7818
0.7986 0.4938 0.4938 0.4181 0.4181 0.2966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -78168.14531773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81306885
PAW double counting = 82525.41759482 -82128.82846011
entropy T*S EENTRO = 0.14991028
eigenvalues EBANDS = -5195.58660965
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58599657 eV
energy without entropy = -846.73590685 energy(sigma->0) = -846.63596666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1850445E-02 (-0.2934558E-04)
number of electron 560.0000379 magnetization
augmentation part 41.6636471 magnetization
Broyden mixing:
rms(total) = 0.25676E-02 rms(broyden)= 0.25608E-02
rms(prec ) = 0.34237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
5.4984 2.6240 2.4067 1.5834 1.0781 1.0781 1.1051 1.1051 0.8573 0.8573
0.7728 0.7728 0.4905 0.4905 0.4155 0.4155 0.2966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -78171.11007717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81967189
PAW double counting = 82537.32221806 -82140.73654753
entropy T*S EENTRO = 0.15012631
eigenvalues EBANDS = -5192.62705554
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58784701 eV
energy without entropy = -846.73797332 energy(sigma->0) = -846.63788911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) :-0.9378983E-03 (-0.6232540E-05)
number of electron 560.0000379 magnetization
augmentation part 41.6637464 magnetization
Broyden mixing:
rms(total) = 0.14189E-02 rms(broyden)= 0.14107E-02
rms(prec ) = 0.18514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3356
6.1559 2.6762 2.4071 2.0700 1.1385 1.1385 1.0664 1.0664 0.9849 0.9849
0.7595 0.7595 0.7249 0.4901 0.4901 0.4158 0.4158 0.2966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -78172.54417974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82010408
PAW double counting = 82546.92861938 -82150.34465396
entropy T*S EENTRO = 0.15004055
eigenvalues EBANDS = -5191.19253220
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58878491 eV
energy without entropy = -846.73882546 energy(sigma->0) = -846.63879843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.4448708E-03 (-0.3293527E-05)
number of electron 560.0000379 magnetization
augmentation part 41.6638223 magnetization
Broyden mixing:
rms(total) = 0.10375E-02 rms(broyden)= 0.10357E-02
rms(prec ) = 0.14111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3917
6.8038 2.9319 2.4919 2.2622 1.3156 1.3156 1.0085 1.0085 1.0429 1.0429
0.8870 0.7458 0.7458 0.7309 0.4904 0.4904 0.4157 0.4157 0.2966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -78173.07971093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81921310
PAW double counting = 82547.37776994 -82150.79414397
entropy T*S EENTRO = 0.14993431
eigenvalues EBANDS = -5190.65610920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58922978 eV
energy without entropy = -846.73916409 energy(sigma->0) = -846.63920788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2851288E-03 (-0.1779624E-05)
number of electron 560.0000379 magnetization
augmentation part 41.6638319 magnetization
Broyden mixing:
rms(total) = 0.88155E-03 rms(broyden)= 0.87283E-03
rms(prec ) = 0.10915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4396
7.3948 3.1638 2.5139 2.5139 1.4929 1.1805 1.1805 1.0038 1.0038 1.0484
1.0484 0.9297 0.7647 0.7647 0.6788 0.4906 0.4906 0.4156 0.4156 0.2966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -78173.26685750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81775688
PAW double counting = 82547.34722638 -82150.76386989
entropy T*S EENTRO = 0.14978566
eigenvalues EBANDS = -5190.46737341
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58951491 eV
energy without entropy = -846.73930057 energy(sigma->0) = -846.63944346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1207111E-03 (-0.1258501E-05)
number of electron 560.0000379 magnetization
augmentation part 41.6638582 magnetization
Broyden mixing:
rms(total) = 0.52980E-03 rms(broyden)= 0.52882E-03
rms(prec ) = 0.61187E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4187
7.4438 3.1933 2.4896 2.4296 1.9192 1.2013 1.2013 1.0142 1.0142 1.0568
1.0568 0.7670 0.7670 0.8049 0.7525 0.2966 0.4157 0.4157 0.4911 0.4911
0.5701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -78173.43000715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81798317
PAW double counting = 82546.17885455 -82149.59530683
entropy T*S EENTRO = 0.14979696
eigenvalues EBANDS = -5190.30477330
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58963562 eV
energy without entropy = -846.73943258 energy(sigma->0) = -846.63956794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2599767E-04 (-0.4077879E-06)
number of electron 560.0000379 magnetization
augmentation part 41.6638402 magnetization
Broyden mixing:
rms(total) = 0.46911E-03 rms(broyden)= 0.46836E-03
rms(prec ) = 0.61052E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3965
7.3955 3.2197 2.4596 2.3020 2.3020 1.2403 1.2403 1.0095 1.0095 1.0595
1.0595 0.7594 0.7594 0.8226 0.2966 0.6714 0.4157 0.4157 0.4908 0.4908
0.6516 0.6516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -78173.45050460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81823364
PAW double counting = 82546.05164536 -82149.46808491
entropy T*S EENTRO = 0.14978427
eigenvalues EBANDS = -5190.28455235
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58966162 eV
energy without entropy = -846.73944589 energy(sigma->0) = -846.63958971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1651042E-04 (-0.2107732E-06)
number of electron 560.0000379 magnetization
augmentation part 41.6638288 magnetization
Broyden mixing:
rms(total) = 0.39302E-03 rms(broyden)= 0.39286E-03
rms(prec ) = 0.50359E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4785
7.8385 3.7997 2.7778 2.5506 2.1868 1.3063 1.3063 1.1633 1.1633 1.0059
1.0059 1.0555 1.0555 0.7625 0.7625 0.7792 0.7792 0.2966 0.4157 0.4157
0.4910 0.4910 0.5959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -78173.45447171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81836968
PAW double counting = 82545.77905376 -82149.19546292
entropy T*S EENTRO = 0.14978813
eigenvalues EBANDS = -5190.28077205
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58967813 eV
energy without entropy = -846.73946626 energy(sigma->0) = -846.63960751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.2250684E-04 (-0.1926627E-06)
number of electron 560.0000379 magnetization
augmentation part 41.6638019 magnetization
Broyden mixing:
rms(total) = 0.19009E-03 rms(broyden)= 0.18556E-03
rms(prec ) = 0.22782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
7.9815 4.1050 2.5354 2.5354 2.5001 1.3009 1.1660 1.1660 1.1816 1.1816
0.9576 0.9576 0.7591 0.7591 0.9564 0.9564 0.8366 0.8366 0.2966 0.4157
0.4157 0.4910 0.4910 0.6198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -78173.47160216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81865048
PAW double counting = 82545.11317519 -82148.52949391
entropy T*S EENTRO = 0.14975341
eigenvalues EBANDS = -5190.26400062
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58970063 eV
energy without entropy = -846.73945405 energy(sigma->0) = -846.63961844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.3323701E-05 (-0.8244422E-07)
number of electron 560.0000379 magnetization
augmentation part 41.6638019 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.87664598
-Hartree energ DENC = -78173.45866596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81858060
PAW double counting = 82545.23343435 -82148.64977871
entropy T*S EENTRO = 0.14972458
eigenvalues EBANDS = -5190.27681580
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58970396 eV
energy without entropy = -846.73942854 energy(sigma->0) = -846.63961215
--------------------------------------------------------------------------------------------------------
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 -90.0947 2 -90.1107 3 -90.1427 4 -89.9206 5 -89.9674
6 -90.1058 7 -90.2708 8 -90.0446 9 -90.0653 10 -89.6184
11 -89.9200 12 -90.2189 13 -90.1034 14 -90.0097 15 -90.2178
16 -90.0712 17 -90.9439 18 -89.9244 19 -90.1896 20 -90.0744
21 -90.2473 22 -90.0126 23 -89.9979 24 -90.5281 25 -89.9252
26 -90.3308 27 -90.0854 28 -91.0715 29 -90.6403 30 -90.3811
31 -90.1305 32 -75.4746 33 -76.0873 34 -75.9859 35 -76.0190
36 -76.4693 37 -75.9462 38 -75.9806 39 -75.6476 40 -75.9869
41 -76.1363 42 -76.0082 43 -75.7434 44 -75.9717 45 -76.2571
46 -75.9466 47 -76.4726 48 -75.4571 49 -75.9335 50 -75.9403
51 -75.8415 52 -76.4560 53 -76.0576 54 -75.9974 55 -76.1084
56 -75.9943 57 -76.0837 58 -76.0041 59 -76.1565 60 -75.9401
61 -75.9101 62 -76.3367 63 -75.4634 64 -76.2559 65 -75.9478
66 -76.7010 67 -76.5024 68 -76.2023 69 -75.9491 70 -76.3836
71 -76.0072 72 -76.1884 73 -76.0005 74 -76.3398 75 -76.0123
76 -76.4913 77 -76.0626 78 -76.1905 79 -75.4614 80 -75.8797
81 -75.9288 82 -76.3877 83 -76.5071 84 -75.9871 85 -75.9775
86 -76.7116 87 -76.0167 88 -76.3161 89 -76.0129 90 -76.2350
91 -75.9488 92 -76.0088 93 -75.9616 94 -75.7700 95 -76.2540
96 -76.1883 97 -76.1421 98 -76.1341 99 -75.7432 100 -75.7844
101 -75.9431 102 -38.9545 103 -40.7001 104 -38.9675 105 -40.6789
106 -38.9368 107 -40.7274 108 -38.9550 109 -40.7333 110 -40.1876
111 -40.2375 112 -40.4031 113 -39.9880 114 -39.7733 115 -40.0962
116 -40.1909 117 -40.0094
E-fermi : -2.3050 XC(G=0): -6.1306 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1947 2.00000
2 -21.6810 2.00000
3 -21.6184 2.00000
4 -21.5226 2.00000
5 -21.4960 2.00000
6 -21.3749 2.00000
7 -21.3716 2.00000
8 -21.3461 2.00000
9 -21.3152 2.00000
10 -21.2775 2.00000
11 -21.2680 2.00000
12 -21.2506 2.00000
13 -21.1725 2.00000
14 -21.1088 2.00000
15 -21.0082 2.00000
16 -20.9628 2.00000
17 -20.9180 2.00000
18 -20.9035 2.00000
19 -20.8134 2.00000
20 -20.7911 2.00000
21 -20.7702 2.00000
22 -20.7639 2.00000
23 -20.7487 2.00000
24 -20.6866 2.00000
25 -20.5784 2.00000
26 -20.5148 2.00000
27 -20.4417 2.00000
28 -20.4031 2.00000
29 -20.3378 2.00000
30 -20.3211 2.00000
31 -20.3085 2.00000
32 -20.2758 2.00000
33 -20.2357 2.00000
34 -20.1810 2.00000
35 -20.1453 2.00000
36 -20.1164 2.00000
37 -20.0953 2.00000
38 -20.0706 2.00000
39 -20.0531 2.00000
40 -20.0241 2.00000
41 -19.9870 2.00000
42 -19.9335 2.00000
43 -19.9201 2.00000
44 -19.9099 2.00000
45 -19.8724 2.00000
46 -19.8420 2.00000
47 -19.8235 2.00000
48 -19.8024 2.00000
49 -19.7988 2.00000
50 -19.7393 2.00000
51 -19.7296 2.00000
52 -19.7194 2.00000
53 -19.7029 2.00000
54 -19.6854 2.00000
55 -19.6679 2.00000
56 -19.6645 2.00000
57 -19.6587 2.00000
58 -19.6532 2.00000
59 -19.6365 2.00000
60 -19.6361 2.00000
61 -19.6273 2.00000
62 -19.6185 2.00000
63 -19.6146 2.00000
64 -19.5968 2.00000
65 -19.5819 2.00000
66 -19.5680 2.00000
67 -19.5566 2.00000
68 -19.5487 2.00000
69 -19.5455 2.00000
70 -19.4127 2.00000
71 -11.5286 2.00000
72 -11.0944 2.00000
73 -11.0101 2.00000
74 -10.7626 2.00000
75 -10.7495 2.00000
76 -10.7133 2.00000
77 -10.6932 2.00000
78 -10.6528 2.00000
79 -10.6220 2.00000
80 -10.4804 2.00000
81 -10.3263 2.00000
82 -9.9662 2.00000
83 -9.9509 2.00000
84 -9.8816 2.00000
85 -9.7761 2.00000
86 -9.7605 2.00000
87 -9.7433 2.00000
88 -9.6834 2.00000
89 -9.6687 2.00000
90 -9.5751 2.00000
91 -9.5571 2.00000
92 -9.2309 2.00000
93 -9.0004 2.00000
94 -8.8990 2.00000
95 -8.8626 2.00000
96 -8.7958 2.00000
97 -8.7387 2.00000
98 -8.7199 2.00000
99 -8.6165 2.00000
100 -8.5681 2.00000
101 -8.5356 2.00000
102 -8.4982 2.00000
103 -8.4064 2.00000
104 -8.3370 2.00000
105 -8.2891 2.00000
106 -8.2288 2.00000
107 -8.1492 2.00000
108 -8.1098 2.00000
109 -8.0269 2.00000
110 -8.0173 2.00000
111 -8.0071 2.00000
112 -7.9869 2.00000
113 -7.8985 2.00000
114 -7.8792 2.00000
115 -7.8716 2.00000
116 -7.8270 2.00000
117 -7.8153 2.00000
118 -7.7988 2.00000
119 -7.7453 2.00000
120 -7.7167 2.00000
121 -7.6913 2.00000
122 -7.6446 2.00000
123 -7.6422 2.00000
124 -7.6019 2.00000
125 -7.5522 2.00000
126 -7.5282 2.00000
127 -7.5081 2.00000
128 -7.4745 2.00000
129 -7.4566 2.00000
130 -7.4243 2.00000
131 -7.3988 2.00000
132 -7.3945 2.00000
133 -7.3414 2.00000
134 -7.3304 2.00000
135 -7.3292 2.00000
136 -7.2394 2.00000
137 -7.1867 2.00000
138 -7.1655 2.00000
139 -6.9555 2.00000
140 -6.8679 2.00000
141 -6.7168 2.00000
142 -6.3439 2.00000
143 -6.0584 2.00000
144 -5.8084 2.00000
145 -5.7386 2.00000
146 -5.6612 2.00000
147 -5.6597 2.00000
148 -5.5817 2.00000
149 -5.4962 2.00000
150 -5.4660 2.00000
151 -5.4196 2.00000
152 -5.4035 2.00000
153 -5.3814 2.00000
154 -5.3456 2.00000
155 -5.3304 2.00000
156 -5.2852 2.00000
157 -5.2687 2.00000
158 -5.2664 2.00000
159 -5.2406 2.00000
160 -5.2121 2.00000
161 -5.1880 2.00000
162 -5.1511 2.00000
163 -5.1348 2.00000
164 -5.1216 2.00000
165 -5.1048 2.00000
166 -5.0840 2.00000
167 -5.0296 2.00000
168 -4.9918 2.00000
169 -4.9570 2.00000
170 -4.9287 2.00000
171 -4.9039 2.00000
172 -4.8832 2.00000
173 -4.8755 2.00000
174 -4.8330 2.00000
175 -4.8222 2.00000
176 -4.8063 2.00000
177 -4.7802 2.00000
178 -4.7535 2.00000
179 -4.7064 2.00000
180 -4.6970 2.00000
181 -4.6668 2.00000
182 -4.6401 2.00000
183 -4.6336 2.00000
184 -4.6170 2.00000
185 -4.5790 2.00000
186 -4.5597 2.00000
187 -4.5434 2.00000
188 -4.5344 2.00000
189 -4.5333 2.00000
190 -4.5120 2.00000
191 -4.4925 2.00000
192 -4.4393 2.00000
193 -4.4284 2.00000
194 -4.4091 2.00000
195 -4.3990 2.00000
196 -4.3921 2.00000
197 -4.3444 2.00000
198 -4.3346 2.00000
199 -4.3248 2.00000
200 -4.2751 2.00000
201 -4.2438 2.00000
202 -4.2027 2.00000
203 -4.1783 2.00000
204 -4.1560 2.00000
205 -4.1413 2.00000
206 -4.1245 2.00000
207 -4.1083 2.00000
208 -4.0783 2.00000
209 -4.0601 2.00000
210 -4.0404 2.00000
211 -4.0330 2.00000
212 -4.0168 2.00000
213 -3.9739 2.00000
214 -3.9027 2.00000
215 -3.8797 2.00000
216 -3.8627 2.00000
217 -3.8376 2.00000
218 -3.8059 2.00000
219 -3.7796 2.00000
220 -3.7695 2.00000
221 -3.7577 2.00000
222 -3.7293 2.00000
223 -3.7083 2.00000
224 -3.6848 2.00000
225 -3.6556 2.00000
226 -3.6221 2.00000
227 -3.6105 2.00000
228 -3.5887 2.00000
229 -3.5829 2.00000
230 -3.5711 2.00000
231 -3.5571 2.00000
232 -3.5493 2.00000
233 -3.5371 2.00000
234 -3.4776 2.00000
235 -3.4732 2.00000
236 -3.4204 2.00000
237 -3.4133 2.00000
238 -3.4009 2.00000
239 -3.3760 2.00000
240 -3.3638 2.00000
241 -3.3570 2.00000
242 -3.3126 2.00000
243 -3.2934 2.00000
244 -3.2732 2.00000
245 -3.2432 2.00000
246 -3.2082 2.00000
247 -3.1868 2.00000
248 -3.1647 2.00000
249 -3.1535 2.00000
250 -3.1486 2.00000
251 -3.1209 2.00000
252 -3.1010 2.00000
253 -3.0783 2.00000
254 -3.0485 2.00000
255 -3.0204 2.00001
256 -3.0011 2.00001
257 -2.9935 2.00001
258 -2.9605 2.00004
259 -2.9577 2.00004
260 -2.9398 2.00007
261 -2.9310 2.00009
262 -2.8991 2.00022
263 -2.8809 2.00036
264 -2.8574 2.00066
265 -2.8489 2.00082
266 -2.7986 2.00266
267 -2.7521 2.00694
268 -2.7373 2.00917
269 -2.6925 2.01945
270 -2.6642 2.02916
271 -2.6572 2.03193
272 -2.6025 2.05637
273 -2.5507 2.07091
274 -2.5436 2.07059
275 -2.5040 2.04926
276 -2.4895 2.03032
277 -2.4563 1.95638
278 -2.4306 1.86437
279 -2.4038 1.73376
280 -2.3951 1.68361
281 2.7044 -0.00000
282 3.1108 0.00000
283 3.6523 0.00000
284 4.0500 0.00000
285 4.3660 0.00000
286 4.3839 0.00000
287 4.4746 0.00000
288 4.5753 0.00000
289 4.6701 0.00000
290 4.8574 0.00000
291 4.9930 0.00000
292 5.0758 0.00000
293 5.1036 0.00000
294 5.2565 0.00000
295 5.2976 0.00000
296 5.3482 0.00000
297 5.3952 0.00000
298 5.4524 0.00000
299 5.5144 0.00000
300 5.5572 0.00000
301 5.5799 0.00000
302 5.7364 0.00000
303 5.7888 0.00000
304 5.8263 0.00000
305 5.8926 0.00000
306 5.9590 0.00000
307 6.0269 0.00000
308 6.1301 0.00000
309 6.1513 0.00000
310 6.2361 0.00000
311 6.2413 0.00000
312 6.2793 0.00000
313 6.3290 0.00000
314 6.3793 0.00000
315 6.4278 0.00000
316 6.4396 0.00000
317 6.4757 0.00000
318 6.4989 0.00000
319 6.5473 0.00000
320 6.5708 0.00000
321 6.6164 0.00000
322 6.6237 0.00000
323 6.6414 0.00000
324 6.7099 0.00000
325 6.7312 0.00000
326 6.7836 0.00000
327 6.7953 0.00000
328 6.8226 0.00000
329 6.8590 0.00000
330 6.8942 0.00000
331 6.9191 0.00000
332 6.9464 0.00000
333 6.9599 0.00000
334 7.0079 0.00000
335 7.0232 0.00000
336 7.0739 0.00000
337 7.1048 0.00000
338 7.1216 0.00000
339 7.1334 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1757 2.00000
2 -21.7150 2.00000
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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 57555.26912 57697.56666-69091.14816 25.88534 285.96035 -217.15188
Hartree 67689.37552 67426.18357-56942.08661 35.12157 280.80014 -102.23352
E(xc) -2611.27588 -2609.17724 -2610.96187 0.88884 -0.08506 -0.50226
Local ************************118140.56967 -36.04849 -568.71948 279.27636
n-local -801.99131 -794.09228 -777.85338 -8.85007 -1.22419 -2.15824
augment 337.18446 330.63590 328.80712 -0.47934 0.29292 2.71251
Kinetic 10563.97075 10458.90655 10427.64884 -9.66838 3.32608 41.07772
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.2650234 -25.0061123 -41.4272032 6.8494646 0.3507630 1.0206895
in kB -10.9945054 -18.0104432 -29.8375966 4.9332696 0.2526341 0.7351431
external PRESSURE = -19.6141818 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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0.793E+01 0.612E+02 -.124E+03 -.121E+02 -.769E+02 0.110E+03 0.529E+01 0.154E+02 0.122E+02 -.852E-03 -.291E-03 -.832E-03
0.559E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.213E-03 -.408E-03 0.200E-03
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-.307E+02 0.589E+02 0.147E+03 0.359E+02 -.740E+02 -.135E+03 -.528E+01 0.152E+02 -.119E+02 -.389E-03 0.284E-04 -.867E-03
0.217E+02 0.223E+03 -.892E+03 -.279E+02 -.246E+03 0.907E+03 0.625E+01 0.239E+02 -.149E+02 0.254E-03 -.160E-03 0.421E-03
-.145E+02 -.618E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 -.114E-04 0.956E-06 -.940E-03
0.814E+02 0.121E+03 -.992E+03 -.939E+02 -.124E+03 0.102E+04 0.124E+02 0.302E+01 -.289E+02 0.190E-03 -.305E-04 0.113E-02
0.712E+02 -.475E+02 0.905E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.228E-03 -.398E-03 0.158E-02
0.446E+02 -.573E+02 -.112E+03 -.558E+02 0.695E+02 0.127E+03 0.110E+02 -.122E+02 -.153E+02 0.135E-03 0.190E-03 -.118E-02
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 0.441E-04 0.140E-03 -.539E-04
0.100E+02 0.332E+01 -.491E+03 -.112E+02 -.179E+02 0.481E+03 0.118E+01 0.146E+02 0.106E+02 -.321E-03 0.197E-03 -.458E-03
-.547E+02 0.820E+02 0.857E+03 0.503E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.159E-03 0.676E-03 0.104E-02
-.605E+02 -.363E+02 0.812E+02 0.756E+02 0.483E+02 -.941E+02 -.151E+02 -.119E+02 0.129E+02 -.182E-03 0.896E-04 -.101E-02
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0.442E+01 0.491E+02 0.702E+03 -.448E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 0.240E-03 0.311E-03 0.501E-04
0.479E+02 0.638E+02 -.180E+03 -.618E+02 -.770E+02 0.164E+03 0.130E+02 0.134E+02 0.174E+02 -.492E-03 0.179E-03 -.848E-03
0.126E+01 -.920E+02 0.656E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.249E-03 -.219E-04 0.828E-04
0.274E+02 0.171E+02 -.389E+03 -.375E+02 -.104E+02 0.401E+03 0.102E+02 -.664E+01 -.122E+02 0.679E-04 0.588E-04 -.775E-03
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0.872E+02 -.114E+03 -.651E+03 -.107E+03 0.114E+03 0.632E+03 0.195E+02 -.402E+00 0.194E+02 0.364E-03 0.389E-05 0.150E-05
-.234E+02 -.525E+02 0.302E+03 0.291E+02 0.657E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.747E-04 0.103E-03 -.799E-03
0.234E+02 -.123E+03 -.863E+03 0.405E+01 0.102E+03 0.864E+03 -.275E+02 0.216E+02 -.833E+00 0.290E-03 -.329E-04 0.753E-03
0.858E+02 0.910E+02 -.919E+03 -.953E+02 -.944E+02 0.933E+03 0.951E+01 0.353E+01 -.140E+02 0.878E-04 -.600E-03 0.101E-02
0.145E+02 -.232E+02 -.508E+03 -.352E+02 0.498E+02 0.501E+03 0.207E+02 -.265E+02 0.692E+01 0.794E-03 -.256E-03 -.190E-03
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0.733E+02 -.145E+03 -.681E+03 -.850E+02 0.168E+03 0.654E+03 0.117E+02 -.221E+02 0.268E+02 -.532E-03 0.128E-03 0.258E-03
-.110E+03 0.108E+03 -.921E+03 0.108E+03 -.145E+03 0.932E+03 0.277E+01 0.367E+02 -.115E+02 0.390E-03 -.866E-03 0.107E-02
0.151E+03 -.137E+03 -.848E+03 -.181E+03 0.157E+03 0.832E+03 0.302E+02 -.210E+02 0.169E+02 -.169E-03 -.209E-03 0.989E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.190E-04 -.837E-04 0.715E-04
-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.348E-05 -.366E-04 0.793E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.298E-04 -.137E-03 0.134E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.140E-04 0.111E-03 0.415E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.767E-04 -.127E-03 0.130E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.443E-04 -.201E-04 0.490E-04
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.880E-04 -.123E-03 0.198E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.474E-04 0.125E-03 0.557E-04
-.273E+02 0.400E+02 -.282E+02 0.326E+02 -.434E+02 0.235E+02 -.526E+01 0.337E+01 0.464E+01 0.147E-03 -.801E-04 -.158E-03
0.451E+02 0.544E+02 -.940E+02 -.509E+02 -.591E+02 0.906E+02 0.574E+01 0.465E+01 0.343E+01 -.145E-03 -.267E-04 -.122E-04
0.496E+02 -.742E+02 -.146E+03 -.547E+02 0.807E+02 0.146E+03 0.508E+01 -.651E+01 0.494E+00 -.106E-04 0.680E-04 0.481E-04
-.258E+02 0.743E+02 -.160E+03 0.280E+02 -.821E+02 0.160E+03 -.219E+01 0.778E+01 -.306E+00 -.627E-04 0.813E-04 0.195E-03
0.235E+02 -.599E+01 -.193E+03 -.279E+02 0.355E+01 0.200E+03 0.433E+01 0.245E+01 -.635E+01 -.142E-03 -.665E-04 0.207E-03
-.754E+02 -.541E+02 -.162E+03 0.814E+02 0.595E+02 0.164E+03 -.603E+01 -.550E+01 -.126E+01 -.243E-05 -.150E-03 0.131E-03
-.609E+01 -.389E+01 -.195E+03 0.809E+01 0.305E+01 0.203E+03 -.205E+01 0.850E+00 -.779E+01 -.553E-04 -.486E-04 0.611E-05
0.352E+02 -.769E+02 -.203E+03 -.372E+02 0.819E+02 0.209E+03 0.209E+01 -.517E+01 -.617E+01 0.673E-05 0.494E-04 0.217E-03
-----------------------------------------------------------------------------------------------
-.917E+02 -.844E+02 0.484E+02 -.263E-12 -.554E-12 -.477E-11 0.917E+02 0.844E+02 -.483E+02 0.167E-02 -.144E-02 -.206E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.036409 0.025753 0.024772
3.58065 1.22216 7.20237 -0.058674 -0.053551 0.026968
2.96101 0.87668 14.28064 0.037892 -0.018477 -0.020454
0.91763 3.88766 3.51309 -0.025578 -0.007633 0.092985
0.84938 3.73618 10.84339 -0.203680 0.291279 -0.626501
3.36384 3.62790 5.36278 0.018411 0.007512 0.073707
3.31975 3.42279 12.58546 -0.019320 -0.011074 0.064438
1.19462 6.16473 8.95528 -0.038081 -0.139819 0.108346
3.63807 6.09720 7.19090 0.023297 0.018421 0.109171
3.08289 5.83493 14.38190 -0.055013 -0.027336 -0.031508
1.04515 8.74535 3.44062 0.020661 -0.006564 0.100308
0.79931 8.55019 10.86674 0.201256 -0.056405 -0.056828
3.44327 8.50887 5.35962 -0.006533 -0.041969 0.105292
3.30353 8.20362 12.61808 0.015560 0.023868 -0.019627
6.02722 1.70194 9.06670 0.055592 -0.094910 -0.220445
8.41137 0.97806 7.22696 0.067447 0.002649 0.009741
7.90749 1.19879 14.45606 -0.007273 -0.011233 0.027576
5.75312 3.60997 3.48643 0.012533 0.016134 0.092686
5.78579 4.15253 10.80634 -0.176318 0.878662 -0.310472
8.19149 3.40094 5.38287 0.024548 0.006227 0.092845
8.10287 3.44910 12.56170 0.011002 0.014177 0.020664
6.09912 6.62892 9.02959 -0.060992 -0.053451 0.121758
8.47371 5.90592 7.15372 -0.006132 0.034308 0.086012
7.93717 6.41352 15.31080 -0.026472 0.015141 0.004244
5.82431 8.48726 3.46446 -0.002308 0.014742 0.093241
5.68854 9.02657 10.85883 0.350373 -0.654669 0.538802
8.28989 8.29991 5.31138 0.006866 -0.008046 0.134159
8.12772 8.34569 12.77777 0.015408 0.039007 -0.031877
9.39391 3.79357 15.24045 -0.010132 -0.018222 0.015872
5.29389 2.13434 15.30940 0.002417 -0.030963 -0.036850
6.09188 4.71415 16.91566 0.066451 -0.004878 0.081270
0.63546 0.18203 2.42785 -0.013253 -0.007401 -0.033366
0.73207 0.31376 10.27931 -0.120577 0.017902 -0.096725
2.87554 2.37976 6.29488 -0.006237 0.043348 -0.023287
2.98823 1.84504 12.95694 -0.003339 0.022055 -0.020664
1.44258 2.65182 2.52740 0.007158 0.005258 -0.043840
1.45982 2.72874 9.72879 -0.023558 -0.076279 -0.033810
4.01271 4.80434 6.28263 0.007455 -0.110770 -0.060763
3.44190 4.31484 13.94835 -0.011845 -0.004217 -0.005101
4.47080 3.04400 4.31939 0.059260 -0.023286 -0.054152
4.30768 3.68722 11.26732 -0.499037 -0.655653 1.335875
2.10813 4.27747 4.56105 -0.071578 0.018589 -0.058256
1.86427 3.95778 12.05632 0.005159 -0.006721 -0.000966
2.54297 0.71836 8.35384 0.042333 -0.000029 -0.027139
1.46649 0.73528 14.92044 0.003712 0.002679 0.011304
0.07447 1.44374 7.88135 -0.019537 0.028019 -0.041530
8.72823 2.26147 15.41315 0.014715 0.054593 -0.001065
0.43282 5.10407 2.57692 0.003350 -0.001425 -0.021365
0.62879 5.16990 10.11027 -0.214899 0.097299 -0.312053
2.94232 7.26556 6.29074 -0.023208 0.084146 -0.069536
3.63178 6.70876 13.11371 -0.029882 -0.001053 -0.038233
1.55355 7.46494 2.50534 0.000909 -0.013685 -0.035812
1.34154 7.61766 9.66182 -0.028356 0.083583 0.055921
4.04763 9.70253 6.29233 0.017443 -0.063751 -0.045867
3.62617 9.19973 13.86494 -0.019609 0.010548 0.025153
4.58206 7.92083 4.35471 0.065584 0.006892 -0.046449
4.22387 8.51366 11.33720 0.421395 0.291228 -0.543198
2.21342 9.14452 4.50882 -0.071150 0.020164 -0.058933
1.75628 8.46185 12.18086 -0.011083 0.032522 0.002079
2.63791 5.65983 8.40368 0.022633 0.019115 -0.054265
0.21787 6.29261 7.66720 0.004268 0.043541 -0.052811
9.08334 5.31564 15.87000 0.059645 0.002257 -0.014267
5.37499 9.65934 2.45523 0.032239 -0.020021 -0.030474
5.54627 0.81586 10.35004 0.083865 -0.042804 0.237331
7.90330 1.93310 6.01566 -0.023475 0.065764 -0.032839
7.60694 1.95594 13.02751 -0.012145 0.008055 -0.002772
6.27660 2.34148 2.54339 -0.003144 -0.009330 -0.037073
6.35765 3.19769 9.61702 0.055928 -0.044341 0.197905
8.50401 4.36893 6.64983 -0.003425 -0.110047 -0.089041
8.91049 4.19512 13.73493 -0.015630 0.011185 -0.004356
9.43985 3.24281 4.36181 0.097237 -0.018041 -0.077947
9.16057 3.21527 11.41894 1.135306 -0.291335 -1.774324
6.91752 3.98328 4.56456 -0.073611 0.020767 -0.055740
6.81768 4.26276 12.05968 -0.014584 0.005750 -0.010522
7.33201 0.98390 8.43668 -0.100549 0.032145 0.062063
6.50031 0.97333 15.28370 0.031248 -0.046891 -0.017403
4.89063 1.84584 7.92346 0.037181 0.017154 0.049602
3.84111 1.44503 15.54373 -0.064623 0.001439 -0.010846
5.33828 4.79881 2.48351 0.016305 0.009778 -0.050212
5.66636 5.67604 10.26968 -0.181260 0.017455 -0.311937
7.98832 6.81285 5.89714 -0.019305 0.074021 -0.068321
8.01217 7.01011 13.75695 0.003187 -0.001645 -0.007855
6.31671 7.20436 2.52549 0.008113 -0.000486 -0.032129
6.25662 8.12866 9.63391 -0.011695 0.111183 -0.058433
8.60621 9.23844 6.60336 0.005529 -0.078110 -0.065006
8.60860 9.53913 13.91391 -0.005946 -0.004035 -0.004276
9.53717 8.16664 4.29089 0.095765 -0.003891 -0.076122
9.06503 8.10797 11.39279 -0.928780 0.203043 1.955656
7.01990 8.89665 4.49628 -0.083305 0.053030 -0.079216
6.69400 8.85648 12.17138 0.010591 -0.002885 0.009859
7.50172 6.09504 8.43550 0.002543 -0.018344 -0.029615
6.54855 5.58699 15.58567 0.001332 -0.000161 0.005572
5.00684 6.67406 7.83667 -0.033529 0.013573 -0.083884
3.89102 6.02577 15.77541 -0.045319 0.182503 0.198966
5.46868 3.28861 16.41451 0.038104 0.051526 0.069333
5.29822 2.71062 13.76411 -0.012606 0.009772 -0.005508
8.11885 7.63730 16.38925 0.009841 0.029036 0.018950
1.17729 3.56557 15.73650 0.021030 -0.006256 0.000862
1.53427 6.33904 14.55875 0.001209 -0.001132 -0.029698
7.39292 4.23484 17.82495 0.044171 0.038509 -0.011203
5.10595 5.55679 17.94137 0.137253 -0.094951 0.288012
0.94317 1.12583 2.52410 -0.000759 -0.005222 0.006101
1.88421 2.93589 1.71068 0.006897 -0.012282 0.020405
0.87289 5.99837 2.57787 -0.000442 -0.008176 0.011593
1.98471 7.71363 1.67129 0.001173 -0.009694 0.035230
5.71013 0.85173 2.54231 0.001245 -0.014557 -0.011659
6.65283 2.60701 1.68821 0.002037 -0.006591 0.025975
5.71277 5.72099 2.54868 0.005565 -0.006904 0.008980
6.70632 7.45709 1.67235 0.007965 -0.012026 0.031762
5.97525 2.27016 13.20184 -0.014220 0.021606 0.015226
0.79102 0.17785 14.48618 -0.027659 -0.008340 -0.007335
7.51021 8.39096 16.30402 0.027785 0.006759 0.021500
1.42234 2.61579 15.75958 -0.004017 0.032021 -0.001489
1.02998 6.02600 15.33657 -0.014720 0.008454 -0.016879
8.08456 4.90483 17.96257 0.000369 -0.064149 -0.010202
5.37718 5.43649 18.87308 -0.052195 0.013995 -0.278807
3.62031 6.64344 16.47561 0.061259 -0.164027 -0.194933
-----------------------------------------------------------------------------------
total drift: -0.020614 -0.019901 0.024782
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5897039586 eV
energy without entropy= -846.7394285411 energy(sigma->0) = -846.63961215
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.993 0.508 2.133
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 0.628 1.002 0.531 2.161
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 2.044
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 2.230
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 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.598 0.886 0.427 1.911
29 0.622 0.949 0.467 2.038
30 0.626 0.975 0.495 2.096
31 0.621 0.949 0.469 2.039
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 2.975 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 4.239
40 1.235 2.990 0.006 4.230
41 1.234 2.978 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 2.971 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 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 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 4.233
56 1.235 2.990 0.006 4.231
57 1.232 3.008 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 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.953 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 1.234 2.948 0.005 4.186
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 2.975 0.010 4.226
95 1.229 3.002 0.005 4.236
96 1.247 2.977 0.011 4.234
97 1.244 2.954 0.011 4.209
98 1.247 2.955 0.011 4.213
99 1.245 2.958 0.010 4.213
100 1.245 2.952 0.011 4.207
101 1.248 2.943 0.011 4.201
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 0.159
116 0.153 0.006 0.000 0.159
117 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 108.14 239.30 16.12 363.56
total amount of memory used by VASP MPI-rank0 426148. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12082. 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): 1066.122
User time (sec): 855.556
System time (sec): 210.566
Elapsed time (sec): 1066.873
Maximum memory used (kb): 948076.
Average memory used (kb): N/A
Minor page faults: 335477
Major page faults: 0
Voluntary context switches: 25026