iterations/neb0_image09_iter38_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 08:15:10
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 0.609- 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 0.352 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 0.317 0.599 0.614- 39 1.62 51 1.63 94 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 0.841 0.539- 51 1.61 57 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 0.812 0.123 0.617- 66 1.64 47 1.65 76 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.658 0.653- 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 1.68 86 1.72
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.544 0.219 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.625 0.483 0.722- 95 1.63 92 1.65 100 1.66 101 1.66
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.307 0.190 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 0.354 0.443 0.596- 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 0.151 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 0.374 0.689 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 0.181 0.868 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.932 0.545 0.677- 29 1.67 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 0.200 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.148 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 0.823 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 0.884 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 1.68
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 0.671 0.573 0.665- 24 1.64 31 1.65
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.674- 117 0.96 10 1.63
95 0.560 0.338 0.700- 30 1.61 31 1.63
96 0.544 0.278 0.587- 110 0.98 30 1.65
97 0.832 0.783 0.700- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.158 0.651 0.622- 114 0.98 10 1.64
100 0.758 0.434 0.761- 115 0.97 31 1.66
101 0.524 0.571 0.766- 116 0.97 31 1.66
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.614 0.233 0.563- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.770 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 0.829 0.503 0.767- 100 0.97
116 0.551 0.558 0.805- 101 0.97
117 0.372 0.683 0.703- 94 0.96
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
0.304190500 0.089848640 0.609469620
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340889580 0.351637680 0.537437220
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.317078160 0.598805420 0.614107280
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339295080 0.841462010 0.538722590
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812079300 0.122665850 0.616861850
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831548180 0.353854860 0.536188910
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814235690 0.657564870 0.653278250
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834483540 0.856374810 0.545285780
0.964108800 0.388897050 0.650577660
0.543592080 0.218654340 0.653435720
0.625220020 0.483463560 0.721870500
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307264220 0.189640810 0.553256890
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353909930 0.442694910 0.595764610
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191412160 0.406039240 0.514674240
0.260968990 0.073721060 0.356579720
0.151000280 0.075462210 0.636792110
0.007642540 0.148162020 0.336411780
0.895558720 0.232018710 0.657787610
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374109220 0.688745390 0.560322370
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371952270 0.943845260 0.591903890
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180511060 0.867775000 0.519852660
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.931635790 0.544881890 0.677276080
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780913000 0.200435330 0.555948300
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914346910 0.430459980 0.586299940
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699622960 0.437359970 0.514784780
0.752439570 0.100971920 0.360115750
0.667567650 0.099011830 0.652169590
0.501895550 0.189427200 0.338209490
0.394542590 0.147582100 0.663489090
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822949350 0.719101790 0.586955110
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.884373210 0.978860770 0.593686950
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687135290 0.908796560 0.519577250
0.769855280 0.625497020 0.360065400
0.671267260 0.573337110 0.665121950
0.513820880 0.684917630 0.334504850
0.399456420 0.618662470 0.674273960
0.560112480 0.337931990 0.700461800
0.544053260 0.277935090 0.587406800
0.832350250 0.782991020 0.699597310
0.120944010 0.365351550 0.671817580
0.158386110 0.650637370 0.621716630
0.758440530 0.434152690 0.760797160
0.524380110 0.571251050 0.765821850
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
0.613645170 0.232800200 0.563407560
0.081437260 0.018403070 0.618374770
0.770282700 0.860662670 0.695609240
0.145930310 0.267782020 0.672669810
0.106044380 0.618086120 0.654663550
0.829148320 0.502918660 0.766564830
0.551323070 0.557827740 0.805402110
0.371823030 0.682894400 0.703238050
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
0.30419050 0.08984864 0.60946962
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34088958 0.35163768 0.53743722
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31707816 0.59880542 0.61410728
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33929508 0.84146201 0.53872259
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81207930 0.12266585 0.61686185
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83154818 0.35385486 0.53618891
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81423569 0.65756487 0.65327825
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83448354 0.85637481 0.54528578
0.96410880 0.38889705 0.65057766
0.54359208 0.21865434 0.65343572
0.62522002 0.48346356 0.72187050
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30726422 0.18964081 0.55325689
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35390993 0.44269491 0.59576461
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19141216 0.40603924 0.51467424
0.26096899 0.07372106 0.35657972
0.15100028 0.07546221 0.63679211
0.00764254 0.14816202 0.33641178
0.89555872 0.23201871 0.65778761
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37410922 0.68874539 0.56032237
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37195227 0.94384526 0.59190389
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18051106 0.86777500 0.51985266
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93163579 0.54488189 0.67727608
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78091300 0.20043533 0.55594830
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91434691 0.43045998 0.58629994
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69962296 0.43735997 0.51478478
0.75243957 0.10097192 0.36011575
0.66756765 0.09901183 0.65216959
0.50189555 0.18942720 0.33820949
0.39454259 0.14758210 0.66348909
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82294935 0.71910179 0.58695511
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88437321 0.97886077 0.59368695
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68713529 0.90879656 0.51957725
0.76985528 0.62549702 0.36006540
0.67126726 0.57333711 0.66512195
0.51382088 0.68491763 0.33450485
0.39945642 0.61866247 0.67427396
0.56011248 0.33793199 0.70046180
0.54405326 0.27793509 0.58740680
0.83235025 0.78299102 0.69959731
0.12094401 0.36535155 0.67181758
0.15838611 0.65063737 0.62171663
0.75844053 0.43415269 0.76079716
0.52438011 0.57125105 0.76582185
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
0.61364517 0.23280020 0.56340756
0.08143726 0.01840307 0.61837477
0.77028270 0.86066267 0.69560924
0.14593031 0.26778202 0.67266981
0.10604438 0.61808612 0.65466355
0.82914832 0.50291866 0.76656483
0.55132307 0.55782774 0.80540211
0.37182303 0.68289440 0.70323805
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96412957 0.87551390 14.27845923
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32173715 3.42647008 12.59090721
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.08971106 5.83495163 14.38710884
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30619983 8.19947509 12.62102045
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91316056 1.19529530 14.45164203
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10287156 3.44807499 12.56166220
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93417312 6.40752251 15.30479379
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13147465 8.34479019 12.77478076
9.39458466 3.78953730 15.24152523
5.29693518 2.13063786 15.30848295
6.09234395 4.71102364 16.91175108
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99408088 1.84792074 12.96152538
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44861161 4.31376087 13.95738264
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86518134 3.95657629 12.05762340
2.54296535 0.71836160 8.35383557
1.47139505 0.73532792 14.91856178
0.07447136 1.44373813 7.88134753
8.72661075 2.26086456 15.41043764
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64543995 6.71135548 13.12705318
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62442194 9.19713024 13.86693493
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75895753 8.45587729 12.17894177
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.07815726 5.30950350 15.86700727
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60946616 1.95310599 13.02457887
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90968888 4.19453979 13.73564738
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81735000 4.26177550 12.06021309
7.33201195 0.98390270 8.43667655
6.50499280 0.96480296 15.27882046
4.89063085 1.84583925 7.92346370
3.84454925 1.43808721 15.54401008
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01908181 7.00715795 13.75099649
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.61761556 9.53833258 13.90870788
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69566615 8.85560450 12.17248955
7.50171620 6.09504312 8.43549697
6.54104299 5.58678027 15.58226421
5.00683508 6.67405656 7.83667258
3.89243118 6.02844508 15.79667457
5.45791524 3.29291745 16.41019490
5.30142906 2.70828846 13.76157854
8.11068719 7.62971506 16.38994191
1.17851714 3.56010242 15.73912728
1.54336494 6.34001874 14.56537826
7.39048723 4.23052274 17.82371241
5.10972759 5.56645303 17.94142924
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
5.97955490 2.26847964 13.19933203
0.79355072 0.17932540 14.48708623
7.50588112 8.38657247 16.29651068
1.42199164 2.60935369 15.75909305
1.03333037 6.02282894 15.33724816
8.07948656 4.90060036 17.95883554
5.37226842 5.43565200 18.86870290
3.62316259 6.65434156 16.47523600
--------------------------------------------------------------------------------------------------------
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 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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 1352
Maximum index for augmentation-charges 1356 (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) : 0.4236470E+04 (-0.2386303E+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 = 46152.27759764
-Hartree energ DENC = -76258.19360930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91472595
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01394869
eigenvalues EBANDS = -1930.60291947
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.46965991 eV
energy without entropy = 4236.45571122 energy(sigma->0) = 4236.46501035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4662972E+04 (-0.4562606E+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 = 46152.27759764
-Hartree energ DENC = -76258.19360930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91472595
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01272577
eigenvalues EBANDS = -6593.57418825
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.50283179 eV
energy without entropy = -426.51555756 energy(sigma->0) = -426.50707371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5163222E+03 (-0.5141309E+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 = 46152.27759764
-Hartree energ DENC = -76258.19360930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91472595
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18631880
eigenvalues EBANDS = -7110.07001451
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.82506502 eV
energy without entropy = -943.01138382 energy(sigma->0) = -942.88717128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1237993E+02 (-0.1233437E+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 = 46152.27759764
-Hartree energ DENC = -76258.19360930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91472595
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19108726
eigenvalues EBANDS = -7122.45471101
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.20499305 eV
energy without entropy = -955.39608031 energy(sigma->0) = -955.26868880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4074571E+00 (-0.4069108E+00)
number of electron 560.0000433 magnetization
augmentation part 51.8786909 magnetization
Broyden mixing:
rms(total) = 0.81241E+01 rms(broyden)= 0.81185E+01
rms(prec ) = 0.84367E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -76258.19360930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.91472595
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19082674
eigenvalues EBANDS = -7122.86190762
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.61245019 eV
energy without entropy = -955.80327693 energy(sigma->0) = -955.67605910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079851E+03 (-0.4712919E+02)
number of electron 560.0000361 magnetization
augmentation part 42.2389326 magnetization
Broyden mixing:
rms(total) = 0.37627E+01 rms(broyden)= 0.37604E+01
rms(prec ) = 0.37962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1337
1.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -77582.66663523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.76389146
PAW double counting = 45899.43267697 -45502.79287937
entropy T*S EENTRO = 0.06633378
eigenvalues EBANDS = -5750.42548229
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.62732605 eV
energy without entropy = -847.69365983 energy(sigma->0) = -847.64943731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5683843E+00 (-0.1469105E+01)
number of electron 560.0000358 magnetization
augmentation part 41.5554895 magnetization
Broyden mixing:
rms(total) = 0.14773E+01 rms(broyden)= 0.14770E+01
rms(prec ) = 0.15077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
1.2840 1.2840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -77800.78178454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.90825594
PAW double counting = 65514.02710365 -65117.06275954
entropy T*S EENTRO = 0.10997284
eigenvalues EBANDS = -5543.25449876
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05894177 eV
energy without entropy = -847.16891461 energy(sigma->0) = -847.09559939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.3344415E+00 (-0.1895686E+00)
number of electron 560.0000363 magnetization
augmentation part 41.7715473 magnetization
Broyden mixing:
rms(total) = 0.60910E+00 rms(broyden)= 0.60900E+00
rms(prec ) = 0.62796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4936
1.0698 1.0698 2.3413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -77914.91265867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.94576708
PAW double counting = 75838.45689986 -75441.51832738
entropy T*S EENTRO = 0.04765738
eigenvalues EBANDS = -5432.73860717
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72450027 eV
energy without entropy = -846.77215765 energy(sigma->0) = -846.74038607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.7564650E-01 (-0.7391285E-01)
number of electron 560.0000362 magnetization
augmentation part 41.7028661 magnetization
Broyden mixing:
rms(total) = 0.15712E+00 rms(broyden)= 0.15678E+00
rms(prec ) = 0.17270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3734
2.4584 1.1207 1.1207 0.7938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -78034.31358138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.12104945
PAW double counting = 82918.87997982 -82522.49323743
entropy T*S EENTRO = 0.05001903
eigenvalues EBANDS = -5317.88785190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64885377 eV
energy without entropy = -846.69887280 energy(sigma->0) = -846.66552678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.2860702E-01 (-0.1539899E-01)
number of electron 560.0000363 magnetization
augmentation part 41.6706338 magnetization
Broyden mixing:
rms(total) = 0.11111E+00 rms(broyden)= 0.11065E+00
rms(prec ) = 0.12585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2586
2.5041 1.2925 1.0641 0.7719 0.6603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -78059.85083909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03708755
PAW double counting = 83227.11177453 -82830.74485052
entropy T*S EENTRO = 0.07639326
eigenvalues EBANDS = -5293.24458112
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62024675 eV
energy without entropy = -846.69664001 energy(sigma->0) = -846.64571117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) : 0.2168295E-01 (-0.6755053E-02)
number of electron 560.0000362 magnetization
augmentation part 41.6633009 magnetization
Broyden mixing:
rms(total) = 0.90187E-01 rms(broyden)= 0.89673E-01
rms(prec ) = 0.10971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2610
2.4899 1.7375 0.9792 0.9792 0.9598 0.4205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -78075.91418241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30858601
PAW double counting = 83103.33271492 -82706.92079158
entropy T*S EENTRO = 0.11426153
eigenvalues EBANDS = -5277.51392090
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59856380 eV
energy without entropy = -846.71282533 energy(sigma->0) = -846.63665098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4191
total energy-change (2. order) : 0.1743533E-01 (-0.8912947E-02)
number of electron 560.0000361 magnetization
augmentation part 41.6669295 magnetization
Broyden mixing:
rms(total) = 0.98260E-01 rms(broyden)= 0.97627E-01
rms(prec ) = 0.11428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
2.5423 1.6040 1.0613 1.0613 1.0343 0.4658 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -78083.95715582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40620922
PAW double counting = 82836.78447764 -82440.31429270
entropy T*S EENTRO = 0.13033067
eigenvalues EBANDS = -5269.62546610
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58112847 eV
energy without entropy = -846.71145914 energy(sigma->0) = -846.62457202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.7997318E-02 (-0.3801999E-02)
number of electron 560.0000362 magnetization
augmentation part 41.6684460 magnetization
Broyden mixing:
rms(total) = 0.48340E-01 rms(broyden)= 0.47749E-01
rms(prec ) = 0.62568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1173
2.5402 1.6669 1.1134 1.1134 1.0419 0.8145 0.3756 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -78093.53286205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49994989
PAW double counting = 82793.54284003 -82397.04504330
entropy T*S EENTRO = 0.13188366
eigenvalues EBANDS = -5260.16466801
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57313115 eV
energy without entropy = -846.70501481 energy(sigma->0) = -846.61709237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3989211E-02 (-0.1760120E-02)
number of electron 560.0000361 magnetization
augmentation part 41.6673127 magnetization
Broyden mixing:
rms(total) = 0.45542E-01 rms(broyden)= 0.45255E-01
rms(prec ) = 0.55865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0613
2.5705 1.5970 1.1662 1.1662 1.0666 0.6803 0.6803 0.3697 0.2551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -78104.03594860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58391321
PAW double counting = 82676.40539535 -82279.88433688
entropy T*S EENTRO = 0.13882014
eigenvalues EBANDS = -5249.77175380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56914194 eV
energy without entropy = -846.70796208 energy(sigma->0) = -846.61541532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3723
total energy-change (2. order) : 0.1728489E-02 (-0.2747344E-02)
number of electron 560.0000362 magnetization
augmentation part 41.6663361 magnetization
Broyden mixing:
rms(total) = 0.31996E-01 rms(broyden)= 0.31669E-01
rms(prec ) = 0.44200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1110
2.5461 2.4718 1.0954 1.0954 1.0359 1.0359 0.6644 0.5585 0.3530 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -78109.55879513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62611534
PAW double counting = 82642.23956683 -82245.70382515
entropy T*S EENTRO = 0.13814025
eigenvalues EBANDS = -5244.30338422
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56741345 eV
energy without entropy = -846.70555370 energy(sigma->0) = -846.61346020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.6500799E-03 (-0.1251989E-02)
number of electron 560.0000360 magnetization
augmentation part 41.6651037 magnetization
Broyden mixing:
rms(total) = 0.36864E-01 rms(broyden)= 0.36540E-01
rms(prec ) = 0.49387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1372
2.6390 2.5685 1.2971 1.2971 1.0676 1.0676 0.7509 0.7509 0.4538 0.3709
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -78125.67249887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72566570
PAW double counting = 82452.63219463 -82056.05381838
entropy T*S EENTRO = 0.14406141
eigenvalues EBANDS = -5228.33713650
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56676337 eV
energy without entropy = -846.71082479 energy(sigma->0) = -846.61478384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.6616086E-03 (-0.8806915E-03)
number of electron 560.0000361 magnetization
augmentation part 41.6649687 magnetization
Broyden mixing:
rms(total) = 0.16659E-01 rms(broyden)= 0.16513E-01
rms(prec ) = 0.21609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1447
2.7078 2.4611 1.4657 1.4657 1.0573 1.0573 0.8511 0.8175 0.8175 0.4265
0.3625 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -78134.11349076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74971003
PAW double counting = 82434.64601400 -82038.05510377
entropy T*S EENTRO = 0.14388931
eigenvalues EBANDS = -5219.93188920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56610176 eV
energy without entropy = -846.70999107 energy(sigma->0) = -846.61406487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.2960663E-02 (-0.3194163E-03)
number of electron 560.0000361 magnetization
augmentation part 41.6650762 magnetization
Broyden mixing:
rms(total) = 0.16559E-01 rms(broyden)= 0.16419E-01
rms(prec ) = 0.21996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1492
2.9482 2.5638 1.3129 1.3129 1.1506 1.1506 0.9823 0.9823 0.7393 0.7393
0.4491 0.3619 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -78143.27928996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77378974
PAW double counting = 82457.93336155 -82061.33896008
entropy T*S EENTRO = 0.14583067
eigenvalues EBANDS = -5210.79856298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56906243 eV
energy without entropy = -846.71489310 energy(sigma->0) = -846.61767265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) :-0.2418089E-02 (-0.4122249E-03)
number of electron 560.0000361 magnetization
augmentation part 41.6651210 magnetization
Broyden mixing:
rms(total) = 0.12719E-01 rms(broyden)= 0.12554E-01
rms(prec ) = 0.17052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2041
3.5341 2.5986 1.6621 1.4568 1.4568 1.0591 0.9503 0.9503 0.7863 0.7863
0.5272 0.4813 0.3619 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -78149.21917151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79496662
PAW double counting = 82446.63963119 -82050.04204724
entropy T*S EENTRO = 0.14780076
eigenvalues EBANDS = -5204.88742896
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57148052 eV
energy without entropy = -846.71928127 energy(sigma->0) = -846.62074743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3336870E-02 (-0.1618829E-03)
number of electron 560.0000361 magnetization
augmentation part 41.6641722 magnetization
Broyden mixing:
rms(total) = 0.17038E-01 rms(broyden)= 0.17016E-01
rms(prec ) = 0.21531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2042
3.9259 2.5759 1.9451 1.3543 1.3543 1.0875 0.9803 0.9803 0.7820 0.7820
0.6204 0.6204 0.4458 0.3621 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -78155.10772683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80963760
PAW double counting = 82462.75674322 -82066.15956469
entropy T*S EENTRO = 0.14792510
eigenvalues EBANDS = -5199.01660042
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57481739 eV
energy without entropy = -846.72274248 energy(sigma->0) = -846.62412575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) :-0.7171066E-03 (-0.5242569E-04)
number of electron 560.0000361 magnetization
augmentation part 41.6645214 magnetization
Broyden mixing:
rms(total) = 0.81430E-02 rms(broyden)= 0.81105E-02
rms(prec ) = 0.10223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2119
4.1401 2.5982 1.5914 1.2568 1.2568 1.3559 1.3559 1.2104 0.7605 0.7605
0.7518 0.7518 0.5418 0.4504 0.3621 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -78157.12843028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81131359
PAW double counting = 82473.98654624 -82077.38868881
entropy T*S EENTRO = 0.14778349
eigenvalues EBANDS = -5196.99882736
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57553449 eV
energy without entropy = -846.72331798 energy(sigma->0) = -846.62479566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1050073E-02 (-0.4934759E-04)
number of electron 560.0000361 magnetization
augmentation part 41.6644451 magnetization
Broyden mixing:
rms(total) = 0.31216E-02 rms(broyden)= 0.30637E-02
rms(prec ) = 0.43035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
4.8551 2.6466 2.3893 1.4250 1.4250 1.0729 1.0729 0.7626 0.7626 1.0013
0.8662 0.7532 0.7532 0.5583 0.4503 0.3621 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -78158.72921054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81380145
PAW double counting = 82480.57601054 -82083.97914809
entropy T*S EENTRO = 0.14774546
eigenvalues EBANDS = -5195.40055203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57658457 eV
energy without entropy = -846.72433002 energy(sigma->0) = -846.62583305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) :-0.1085986E-02 (-0.9427128E-05)
number of electron 560.0000361 magnetization
augmentation part 41.6643081 magnetization
Broyden mixing:
rms(total) = 0.19416E-02 rms(broyden)= 0.19162E-02
rms(prec ) = 0.24166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3031
5.6940 2.6105 2.5118 1.4521 1.4521 1.1142 1.1142 1.0598 1.0598 0.9518
0.7489 0.7489 0.6934 0.6934 0.2465 0.3621 0.4506 0.4911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -78160.30405841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81529568
PAW double counting = 82496.50630077 -82099.91234727
entropy T*S EENTRO = 0.14754062
eigenvalues EBANDS = -5193.82517057
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57767055 eV
energy without entropy = -846.72521117 energy(sigma->0) = -846.62685076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2769
total energy-change (2. order) :-0.5057955E-03 (-0.6231212E-05)
number of electron 560.0000361 magnetization
augmentation part 41.6642148 magnetization
Broyden mixing:
rms(total) = 0.22390E-02 rms(broyden)= 0.22355E-02
rms(prec ) = 0.28987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
6.2063 2.6108 2.1233 2.1233 1.4845 1.2755 1.2755 1.0332 1.0332 0.7614
0.7614 0.8135 0.8135 0.7201 0.7201 0.2465 0.3621 0.4489 0.4973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -78161.21307566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81740454
PAW double counting = 82498.39908355 -82101.80577760
entropy T*S EENTRO = 0.14757606
eigenvalues EBANDS = -5192.91815588
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57817635 eV
energy without entropy = -846.72575241 energy(sigma->0) = -846.62736837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2862067E-03 (-0.3550286E-05)
number of electron 560.0000361 magnetization
augmentation part 41.6642266 magnetization
Broyden mixing:
rms(total) = 0.90044E-03 rms(broyden)= 0.88896E-03
rms(prec ) = 0.11711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4097
7.0241 3.0249 2.5594 2.2527 1.1963 1.1963 1.3392 1.2478 1.0948 0.9806
0.9806 0.7659 0.7659 0.7415 0.7415 0.7272 0.2465 0.3621 0.4490 0.4973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -78161.54123770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81736124
PAW double counting = 82494.68420398 -82098.09075503
entropy T*S EENTRO = 0.14749174
eigenvalues EBANDS = -5192.59029542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57846255 eV
energy without entropy = -846.72595429 energy(sigma->0) = -846.62762647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.2817480E-03 (-0.2412120E-05)
number of electron 560.0000361 magnetization
augmentation part 41.6641757 magnetization
Broyden mixing:
rms(total) = 0.12442E-02 rms(broyden)= 0.12304E-02
rms(prec ) = 0.16362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4191
7.3402 2.9436 2.5668 2.5668 1.2084 1.2084 1.3150 1.3150 1.0765 1.0765
1.0383 0.7718 0.7718 0.8133 0.8133 0.7104 0.7104 0.2465 0.3621 0.4493
0.4974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -78161.92447657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81727231
PAW double counting = 82496.46704533 -82099.87446237
entropy T*S EENTRO = 0.14737768
eigenvalues EBANDS = -5192.20626930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57874430 eV
energy without entropy = -846.72612198 energy(sigma->0) = -846.62787019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.4178224E-04 (-0.1518114E-05)
number of electron 560.0000361 magnetization
augmentation part 41.6641090 magnetization
Broyden mixing:
rms(total) = 0.69321E-03 rms(broyden)= 0.69241E-03
rms(prec ) = 0.88610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4017
7.3712 2.9053 2.5833 2.5833 1.8004 1.2881 1.2881 1.0806 1.0806 1.0994
1.0168 0.7723 0.7723 0.8125 0.8125 0.6841 0.6841 0.6474 0.2465 0.3621
0.4491 0.4975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -78161.99212352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81759400
PAW double counting = 82495.31140933 -82098.71858203
entropy T*S EENTRO = 0.14739133
eigenvalues EBANDS = -5192.13924383
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57878608 eV
energy without entropy = -846.72617742 energy(sigma->0) = -846.62791653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2201000E-04 (-0.3561169E-06)
number of electron 560.0000361 magnetization
augmentation part 41.6641535 magnetization
Broyden mixing:
rms(total) = 0.57890E-03 rms(broyden)= 0.57828E-03
rms(prec ) = 0.70579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4468
7.6167 3.4896 2.3940 2.2814 2.2814 1.3593 1.3593 1.0826 1.0826 1.1585
1.1585 0.7758 0.7758 0.8668 0.8668 0.8287 0.8287 0.7569 0.7569 0.2465
0.3621 0.4492 0.4976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -78161.97787160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81708806
PAW double counting = 82495.02419479 -82098.43109010
entropy T*S EENTRO = 0.14737107
eigenvalues EBANDS = -5192.15326894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57880809 eV
energy without entropy = -846.72617916 energy(sigma->0) = -846.62793178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.2135639E-04 (-0.1646726E-06)
number of electron 560.0000361 magnetization
augmentation part 41.6641586 magnetization
Broyden mixing:
rms(total) = 0.26526E-03 rms(broyden)= 0.26354E-03
rms(prec ) = 0.31797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
8.0509 3.9331 2.6548 2.4697 2.4697 1.2991 1.2991 1.1924 1.1924 1.1551
1.1551 0.7766 0.7766 0.9302 0.9302 0.7929 0.7929 0.8014 0.7511 0.7511
0.2465 0.3621 0.4492 0.4976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -78161.96378700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81698474
PAW double counting = 82495.10414737 -82098.51105994
entropy T*S EENTRO = 0.14733805
eigenvalues EBANDS = -5192.16722130
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57882945 eV
energy without entropy = -846.72616750 energy(sigma->0) = -846.62794213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8678253E-05 (-0.1671886E-06)
number of electron 560.0000361 magnetization
augmentation part 41.6641586 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46152.27759764
-Hartree energ DENC = -78161.96685036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81703264
PAW double counting = 82494.89591684 -82098.30273316
entropy T*S EENTRO = 0.14732705
eigenvalues EBANDS = -5192.16429978
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57883813 eV
energy without entropy = -846.72616518 energy(sigma->0) = -846.62794715
--------------------------------------------------------------------------------------------------------
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 -90.0969 2 -90.1118 3 -90.1266 4 -89.9197 5 -89.9727
6 -90.1059 7 -90.2849 8 -90.0447 9 -90.0666 10 -89.6526
11 -89.9192 12 -90.2324 13 -90.1037 14 -90.0344 15 -90.2211
16 -90.0716 17 -90.9549 18 -89.9235 19 -90.1897 20 -90.0739
21 -90.2505 22 -90.0171 23 -89.9978 24 -90.5506 25 -89.9243
26 -90.3412 27 -90.0849 28 -91.0718 29 -90.6503 30 -90.4044
31 -90.1381 32 -75.4739 33 -76.0981 34 -75.9863 35 -76.0190
36 -76.4678 37 -75.9417 38 -75.9812 39 -75.6728 40 -75.9866
41 -76.1287 42 -76.0076 43 -75.7419 44 -75.9723 45 -76.2582
46 -75.9458 47 -76.4988 48 -75.4561 49 -75.9348 50 -75.9414
51 -75.8919 52 -76.4543 53 -76.0566 54 -75.9983 55 -76.1120
56 -75.9940 57 -76.0929 58 -76.0037 59 -76.1682 60 -75.9402
61 -75.9080 62 -76.3593 63 -75.4622 64 -76.2621 65 -75.9477
66 -76.7091 67 -76.5007 68 -76.2048 69 -75.9478 70 -76.3821
71 -76.0063 72 -76.1903 73 -75.9998 74 -76.3428 75 -76.0147
76 -76.4911 77 -76.0646 78 -76.1774 79 -75.4602 80 -75.8854
81 -75.9283 82 -76.4014 83 -76.5051 84 -75.9949 85 -75.9768
86 -76.7291 87 -76.0159 88 -76.3403 89 -76.0120 90 -76.2365
91 -75.9508 92 -76.0231 93 -75.9648 94 -75.7531 95 -76.2750
96 -76.1833 97 -76.1300 98 -76.1415 99 -75.7620 100 -75.8284
101 -75.8896 102 -38.9534 103 -40.6985 104 -38.9663 105 -40.6770
106 -38.9354 107 -40.7257 108 -38.9536 109 -40.7312 110 -40.1788
111 -40.2465 112 -40.3796 113 -39.9854 114 -39.7990 115 -40.1542
116 -40.1995 117 -40.1145
E-fermi : -2.3043 XC(G=0): -6.1308 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2010 2.00000
2 -21.6849 2.00000
3 -21.6202 2.00000
4 -21.5246 2.00000
5 -21.5028 2.00000
6 -21.3852 2.00000
7 -21.3745 2.00000
8 -21.3453 2.00000
9 -21.3142 2.00000
10 -21.2807 2.00000
11 -21.2696 2.00000
12 -21.2513 2.00000
13 -21.1784 2.00000
14 -21.1074 2.00000
15 -21.0182 2.00000
16 -20.9703 2.00000
17 -20.9202 2.00000
18 -20.9080 2.00000
19 -20.8161 2.00000
20 -20.7906 2.00000
21 -20.7705 2.00000
22 -20.7641 2.00000
23 -20.7476 2.00000
24 -20.6907 2.00000
25 -20.5817 2.00000
26 -20.5167 2.00000
27 -20.4447 2.00000
28 -20.4057 2.00000
29 -20.3420 2.00000
30 -20.3233 2.00000
31 -20.3076 2.00000
32 -20.2762 2.00000
33 -20.2417 2.00000
34 -20.1797 2.00000
35 -20.1409 2.00000
36 -20.1156 2.00000
37 -20.1039 2.00000
38 -20.0818 2.00000
39 -20.0527 2.00000
40 -20.0255 2.00000
41 -20.0102 2.00000
42 -19.9423 2.00000
43 -19.9261 2.00000
44 -19.9173 2.00000
45 -19.8766 2.00000
46 -19.8507 2.00000
47 -19.8340 2.00000
48 -19.8241 2.00000
49 -19.8007 2.00000
50 -19.7457 2.00000
51 -19.7318 2.00000
52 -19.7257 2.00000
53 -19.7043 2.00000
54 -19.6852 2.00000
55 -19.6734 2.00000
56 -19.6690 2.00000
57 -19.6652 2.00000
58 -19.6577 2.00000
59 -19.6362 2.00000
60 -19.6358 2.00000
61 -19.6278 2.00000
62 -19.6183 2.00000
63 -19.6145 2.00000
64 -19.5981 2.00000
65 -19.5833 2.00000
66 -19.5713 2.00000
67 -19.5629 2.00000
68 -19.5491 2.00000
69 -19.5447 2.00000
70 -19.4302 2.00000
71 -11.5320 2.00000
72 -11.0993 2.00000
73 -11.0160 2.00000
74 -10.7633 2.00000
75 -10.7526 2.00000
76 -10.7193 2.00000
77 -10.6962 2.00000
78 -10.6598 2.00000
79 -10.6225 2.00000
80 -10.4874 2.00000
81 -10.3310 2.00000
82 -9.9653 2.00000
83 -9.9499 2.00000
84 -9.8908 2.00000
85 -9.7786 2.00000
86 -9.7701 2.00000
87 -9.7453 2.00000
88 -9.6856 2.00000
89 -9.6732 2.00000
90 -9.5835 2.00000
91 -9.5573 2.00000
92 -9.2296 2.00000
93 -9.0070 2.00000
94 -8.8985 2.00000
95 -8.8662 2.00000
96 -8.7952 2.00000
97 -8.7402 2.00000
98 -8.7238 2.00000
99 -8.6194 2.00000
100 -8.5691 2.00000
101 -8.5335 2.00000
102 -8.4978 2.00000
103 -8.4152 2.00000
104 -8.3410 2.00000
105 -8.2938 2.00000
106 -8.2333 2.00000
107 -8.1448 2.00000
108 -8.1256 2.00000
109 -8.0304 2.00000
110 -8.0171 2.00000
111 -8.0110 2.00000
112 -7.9858 2.00000
113 -7.9024 2.00000
114 -7.8792 2.00000
115 -7.8734 2.00000
116 -7.8333 2.00000
117 -7.8155 2.00000
118 -7.7990 2.00000
119 -7.7501 2.00000
120 -7.7190 2.00000
121 -7.6955 2.00000
122 -7.6476 2.00000
123 -7.6448 2.00000
124 -7.6034 2.00000
125 -7.5559 2.00000
126 -7.5307 2.00000
127 -7.5130 2.00000
128 -7.4770 2.00000
129 -7.4687 2.00000
130 -7.4329 2.00000
131 -7.4013 2.00000
132 -7.3956 2.00000
133 -7.3424 2.00000
134 -7.3321 2.00000
135 -7.3293 2.00000
136 -7.2463 2.00000
137 -7.1893 2.00000
138 -7.1748 2.00000
139 -6.9535 2.00000
140 -6.8799 2.00000
141 -6.7272 2.00000
142 -6.3507 2.00000
143 -6.0703 2.00000
144 -5.8174 2.00000
145 -5.7374 2.00000
146 -5.6686 2.00000
147 -5.6596 2.00000
148 -5.5900 2.00000
149 -5.5020 2.00000
150 -5.4712 2.00000
151 -5.4256 2.00000
152 -5.4061 2.00000
153 -5.3839 2.00000
154 -5.3491 2.00000
155 -5.3317 2.00000
156 -5.2908 2.00000
157 -5.2728 2.00000
158 -5.2686 2.00000
159 -5.2423 2.00000
160 -5.2177 2.00000
161 -5.1939 2.00000
162 -5.1535 2.00000
163 -5.1368 2.00000
164 -5.1228 2.00000
165 -5.1053 2.00000
166 -5.0898 2.00000
167 -5.0341 2.00000
168 -4.9938 2.00000
169 -4.9579 2.00000
170 -4.9334 2.00000
171 -4.9058 2.00000
172 -4.8860 2.00000
173 -4.8732 2.00000
174 -4.8355 2.00000
175 -4.8232 2.00000
176 -4.8102 2.00000
177 -4.7856 2.00000
178 -4.7549 2.00000
179 -4.7082 2.00000
180 -4.7015 2.00000
181 -4.6692 2.00000
182 -4.6439 2.00000
183 -4.6360 2.00000
184 -4.6212 2.00000
185 -4.5809 2.00000
186 -4.5616 2.00000
187 -4.5446 2.00000
188 -4.5369 2.00000
189 -4.5347 2.00000
190 -4.5139 2.00000
191 -4.4949 2.00000
192 -4.4484 2.00000
193 -4.4313 2.00000
194 -4.4102 2.00000
195 -4.4049 2.00000
196 -4.3951 2.00000
197 -4.3493 2.00000
198 -4.3410 2.00000
199 -4.3264 2.00000
200 -4.2805 2.00000
201 -4.2494 2.00000
202 -4.2083 2.00000
203 -4.1816 2.00000
204 -4.1591 2.00000
205 -4.1442 2.00000
206 -4.1254 2.00000
207 -4.1088 2.00000
208 -4.0845 2.00000
209 -4.0643 2.00000
210 -4.0453 2.00000
211 -4.0377 2.00000
212 -4.0230 2.00000
213 -3.9793 2.00000
214 -3.9045 2.00000
215 -3.8872 2.00000
216 -3.8662 2.00000
217 -3.8391 2.00000
218 -3.8070 2.00000
219 -3.7830 2.00000
220 -3.7698 2.00000
221 -3.7575 2.00000
222 -3.7349 2.00000
223 -3.7158 2.00000
224 -3.6900 2.00000
225 -3.6576 2.00000
226 -3.6256 2.00000
227 -3.6129 2.00000
228 -3.5966 2.00000
229 -3.5929 2.00000
230 -3.5712 2.00000
231 -3.5592 2.00000
232 -3.5522 2.00000
233 -3.5406 2.00000
234 -3.4870 2.00000
235 -3.4789 2.00000
236 -3.4216 2.00000
237 -3.4172 2.00000
238 -3.4022 2.00000
239 -3.3797 2.00000
240 -3.3655 2.00000
241 -3.3594 2.00000
242 -3.3172 2.00000
243 -3.2936 2.00000
244 -3.2753 2.00000
245 -3.2461 2.00000
246 -3.2140 2.00000
247 -3.1883 2.00000
248 -3.1692 2.00000
249 -3.1564 2.00000
250 -3.1500 2.00000
251 -3.1218 2.00000
252 -3.0966 2.00000
253 -3.0770 2.00000
254 -3.0532 2.00000
255 -3.0219 2.00000
256 -3.0051 2.00001
257 -2.9957 2.00001
258 -2.9614 2.00003
259 -2.9576 2.00004
260 -2.9410 2.00006
261 -2.9325 2.00008
262 -2.8989 2.00022
263 -2.8819 2.00034
264 -2.8573 2.00065
265 -2.8515 2.00076
266 -2.8047 2.00229
267 -2.7577 2.00615
268 -2.7428 2.00817
269 -2.6931 2.01908
270 -2.6705 2.02652
271 -2.6595 2.03073
272 -2.6077 2.05378
273 -2.5506 2.07090
274 -2.5431 2.07062
275 -2.5025 2.04835
276 -2.4879 2.02889
277 -2.4558 1.95672
278 -2.4302 1.86575
279 -2.4060 1.74956
280 -2.3945 1.68415
281 2.6991 -0.00000
282 3.1124 0.00000
283 3.6589 0.00000
284 4.0598 0.00000
285 4.3689 0.00000
286 4.3873 0.00000
287 4.4750 0.00000
288 4.5875 0.00000
289 4.6683 0.00000
290 4.8515 0.00000
291 4.9922 0.00000
292 5.0828 0.00000
293 5.1089 0.00000
294 5.2623 0.00000
295 5.2979 0.00000
296 5.3526 0.00000
297 5.3931 0.00000
298 5.4501 0.00000
299 5.5103 0.00000
300 5.5600 0.00000
301 5.5779 0.00000
302 5.7374 0.00000
303 5.7819 0.00000
304 5.8236 0.00000
305 5.8831 0.00000
306 5.9566 0.00000
307 6.0171 0.00000
308 6.1270 0.00000
309 6.1498 0.00000
310 6.2309 0.00000
311 6.2399 0.00000
312 6.2795 0.00000
313 6.3251 0.00000
314 6.3778 0.00000
315 6.4222 0.00000
316 6.4376 0.00000
317 6.4705 0.00000
318 6.4986 0.00000
319 6.5471 0.00000
320 6.5672 0.00000
321 6.6116 0.00000
322 6.6178 0.00000
323 6.6437 0.00000
324 6.7069 0.00000
325 6.7313 0.00000
326 6.7781 0.00000
327 6.7938 0.00000
328 6.8199 0.00000
329 6.8577 0.00000
330 6.8902 0.00000
331 6.9189 0.00000
332 6.9431 0.00000
333 6.9587 0.00000
334 7.0029 0.00000
335 7.0203 0.00000
336 7.0713 0.00000
337 7.1022 0.00000
338 7.1222 0.00000
339 7.1315 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1823 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 57544.44055 57695.65239-69088.00438 20.81773 283.58893 -216.18659
Hartree 67679.13469 67416.82959-56933.97211 32.46712 281.88770 -100.01720
E(xc) -2611.25557 -2609.15844 -2610.94796 0.88127 -0.08691 -0.49195
Local ************************118128.87327 -28.47187 -568.09714 275.81173
n-local -802.38454 -794.07071 -778.31665 -8.93103 -1.47781 -2.32184
augment 337.21385 330.57617 328.84869 -0.45465 0.34846 2.72403
Kinetic 10564.22904 10457.95075 10428.33202 -9.22739 4.29802 41.11490
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.6826510 -24.7117265 -41.5899326 7.0811791 0.4612613 0.6330768
in kB -11.2952983 -17.7984144 -29.9548011 5.1001600 0.3322196 0.4559683
external PRESSURE = -19.6828379 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.560E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.572E-03 -.408E-03 -.475E-03
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0.219E+02 0.221E+03 -.892E+03 -.283E+02 -.245E+03 0.906E+03 0.637E+01 0.240E+02 -.147E+02 0.384E-03 -.833E-04 0.225E-03
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0.805E+02 0.121E+03 -.992E+03 -.930E+02 -.124E+03 0.102E+04 0.125E+02 0.320E+01 -.290E+02 0.328E-03 -.196E-03 0.109E-02
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0.857E+01 0.346E+01 -.491E+03 -.944E+01 -.181E+02 0.481E+03 0.846E+00 0.146E+02 0.107E+02 -.396E-03 0.522E-03 -.103E-02
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0.472E+02 0.639E+02 -.179E+03 -.610E+02 -.771E+02 0.163E+03 0.130E+02 0.134E+02 0.175E+02 -.586E-03 0.380E-03 -.167E-02
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.920E-03 0.155E-03 -.630E-03
0.279E+02 0.171E+02 -.389E+03 -.381E+02 -.105E+02 0.401E+03 0.102E+02 -.661E+01 -.122E+02 0.141E-03 0.224E-03 -.156E-02
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0.858E+02 -.114E+03 -.650E+03 -.106E+03 0.115E+03 0.631E+03 0.198E+02 -.709E+00 0.193E+02 0.115E-02 -.175E-03 -.194E-04
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0.271E+02 -.122E+03 -.862E+03 0.465E-01 0.992E+02 0.862E+03 -.273E+02 0.225E+02 -.119E+01 0.144E-03 0.824E-05 0.121E-02
0.865E+02 0.913E+02 -.919E+03 -.967E+02 -.946E+02 0.933E+03 0.103E+02 0.328E+01 -.137E+02 0.279E-03 -.125E-02 0.113E-02
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0.747E+02 -.145E+03 -.682E+03 -.862E+02 0.167E+03 0.656E+03 0.114E+02 -.224E+02 0.265E+02 -.126E-02 0.709E-03 -.193E-03
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0.148E+03 -.137E+03 -.849E+03 -.178E+03 0.159E+03 0.831E+03 0.298E+02 -.216E+02 0.173E+02 0.377E-03 -.340E-03 0.232E-02
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.172E-04 -.190E-03 0.221E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.829E-05 0.122E-04 0.288E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.135E-03 -.285E-03 0.214E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.854E-04 -.753E-04 0.400E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.124E-03 -.220E-03 0.304E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.975E-04 0.857E-04 0.399E-03
-.273E+02 0.400E+02 -.282E+02 0.325E+02 -.433E+02 0.236E+02 -.525E+01 0.336E+01 0.463E+01 0.172E-03 -.109E-03 -.237E-03
0.454E+02 0.544E+02 -.942E+02 -.512E+02 -.590E+02 0.908E+02 0.577E+01 0.464E+01 0.341E+01 -.162E-03 0.230E-04 -.416E-04
0.491E+02 -.743E+02 -.145E+03 -.541E+02 0.808E+02 0.145E+03 0.503E+01 -.652E+01 0.559E+00 0.292E-04 0.967E-04 0.854E-04
-.256E+02 0.742E+02 -.160E+03 0.277E+02 -.819E+02 0.160E+03 -.218E+01 0.777E+01 -.280E+00 -.880E-04 -.679E-04 0.224E-03
0.243E+02 -.550E+01 -.193E+03 -.287E+02 0.302E+01 0.199E+03 0.439E+01 0.248E+01 -.632E+01 -.320E-03 -.810E-04 0.322E-03
-.755E+02 -.543E+02 -.162E+03 0.817E+02 0.599E+02 0.164E+03 -.607E+01 -.557E+01 -.125E+01 0.167E-03 -.121E-04 0.291E-03
-.571E+01 -.282E+01 -.196E+03 0.777E+01 0.185E+01 0.204E+03 -.203E+01 0.958E+00 -.794E+01 0.603E-05 -.788E-04 0.397E-03
0.357E+02 -.789E+02 -.202E+03 -.379E+02 0.846E+02 0.209E+03 0.219E+01 -.551E+01 -.628E+01 -.607E-04 0.274E-03 0.492E-03
-----------------------------------------------------------------------------------------------
-.931E+02 -.846E+02 0.479E+02 0.455E-12 0.142E-13 0.114E-11 0.930E+02 0.846E+02 -.478E+02 0.191E-02 -.456E-02 -.704E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.031794 0.041088 0.017317
3.58065 1.22216 7.20237 -0.060770 -0.053288 0.026346
2.96413 0.87551 14.27846 0.059083 -0.006205 0.049506
0.91763 3.88766 3.51309 -0.025753 -0.007795 0.091987
0.84938 3.73618 10.84339 -0.163399 0.289058 -0.594208
3.36384 3.62790 5.36278 0.017933 0.007627 0.072220
3.32174 3.42647 12.59091 -0.006226 -0.053550 -0.010748
1.19462 6.16473 8.95528 -0.039314 -0.137818 0.103964
3.63807 6.09720 7.19090 0.020009 0.016783 0.108144
3.08971 5.83495 14.38711 0.096705 -0.031357 0.335507
1.04515 8.74535 3.44062 0.020436 -0.006888 0.098787
0.79931 8.55019 10.86674 0.236900 -0.074610 -0.075986
3.44327 8.50887 5.35962 -0.006811 -0.041470 0.103106
3.30620 8.19948 12.62102 0.007684 0.114873 -0.085580
6.02722 1.70194 9.06670 0.055911 -0.091058 -0.224594
8.41137 0.97806 7.22696 0.070820 0.002741 0.006603
7.91316 1.19530 14.45164 -0.084357 -0.020326 0.045951
5.75312 3.60997 3.48643 0.013129 0.016123 0.091285
5.78579 4.15253 10.80634 -0.181516 0.869254 -0.303815
8.19149 3.40094 5.38287 0.024906 0.007461 0.092848
8.10287 3.44807 12.56166 0.021141 0.028033 0.020575
6.09912 6.62892 9.02959 -0.059079 -0.057477 0.115049
8.47371 5.90592 7.15372 -0.001788 0.033653 0.083524
7.93417 6.40752 15.30479 -0.035180 0.087838 0.043473
5.82431 8.48726 3.46446 -0.001486 0.014450 0.091515
5.68854 9.02657 10.85883 0.377998 -0.656531 0.566304
8.28989 8.29991 5.31138 0.006951 -0.007570 0.133903
8.13147 8.34479 12.77478 -0.037221 0.047346 0.014569
9.39458 3.78954 15.24153 0.024775 -0.009378 -0.046207
5.29694 2.13064 15.30848 0.000007 -0.076520 -0.081762
6.09234 4.71102 16.91175 -0.136269 0.192915 0.235021
0.63546 0.18203 2.42785 -0.013086 -0.007295 -0.032691
0.73207 0.31376 10.27931 -0.121811 0.004513 -0.075688
2.87554 2.37976 6.29488 -0.005739 0.043023 -0.022628
2.99408 1.84792 12.96153 -0.023447 0.035043 -0.078163
1.44258 2.65182 2.52740 0.007090 0.005594 -0.043301
1.45982 2.72874 9.72879 -0.025971 -0.078570 -0.031076
4.01271 4.80434 6.28263 0.008008 -0.109658 -0.059926
3.44861 4.31376 13.95738 -0.038349 0.036982 -0.044310
4.47080 3.04400 4.31939 0.058775 -0.023203 -0.053370
4.30768 3.68722 11.26732 -0.520305 -0.641491 1.384543
2.10813 4.27747 4.56105 -0.070902 0.018698 -0.057421
1.86518 3.95658 12.05762 0.012938 0.009286 0.015620
2.54297 0.71836 8.35384 0.041968 -0.001257 -0.026005
1.47140 0.73533 14.91856 -0.056419 0.015671 0.040887
0.07447 1.44374 7.88135 -0.020946 0.025700 -0.038830
8.72661 2.26086 15.41044 0.026198 0.015439 0.025192
0.43282 5.10407 2.57692 0.003408 -0.001481 -0.020844
0.62879 5.16990 10.11027 -0.211723 0.095141 -0.303963
2.94232 7.26556 6.29074 -0.022553 0.084091 -0.068708
3.64544 6.71136 13.12705 -0.025234 -0.025070 -0.105170
1.55355 7.46494 2.50534 0.000832 -0.013253 -0.035038
1.34154 7.61766 9.66182 -0.034433 0.084192 0.050085
4.04763 9.70253 6.29233 0.017825 -0.063405 -0.045017
3.62442 9.19713 13.86693 0.002385 -0.015337 -0.012400
4.58206 7.92083 4.35471 0.064894 0.006977 -0.045398
4.22387 8.51366 11.33720 0.400636 0.264213 -0.492814
2.21342 9.14452 4.50882 -0.070453 0.020294 -0.057896
1.75896 8.45588 12.17894 0.001872 0.014933 0.025762
2.63791 5.65983 8.40368 0.024168 0.019935 -0.053573
0.21787 6.29261 7.66720 0.003046 0.043074 -0.052009
9.07816 5.30950 15.86701 0.075633 0.043031 0.035799
5.37499 9.65934 2.45523 0.031967 -0.019980 -0.029961
5.54627 0.81586 10.35004 0.084503 -0.050010 0.243211
7.90330 1.93310 6.01566 -0.023697 0.065252 -0.031914
7.60947 1.95311 13.02458 -0.009754 0.012441 -0.008710
6.27660 2.34148 2.54339 -0.003251 -0.009031 -0.036476
6.35765 3.19769 9.61702 0.056699 -0.044087 0.196965
8.50401 4.36893 6.64983 -0.004286 -0.109887 -0.088932
8.90969 4.19454 13.73565 -0.008102 -0.016554 -0.006925
9.43985 3.24281 4.36181 0.097089 -0.018001 -0.077703
9.16057 3.21527 11.41894 1.147772 -0.285646 -1.782004
6.91752 3.98328 4.56456 -0.073637 0.020825 -0.055329
6.81735 4.26178 12.06021 -0.007568 0.006324 -0.011410
7.33201 0.98390 8.43668 -0.102418 0.031754 0.064629
6.50499 0.96480 15.27882 -0.017385 0.051362 -0.002872
4.89063 1.84584 7.92346 0.038652 0.016865 0.051199
3.84455 1.43809 15.54401 -0.001138 0.033126 -0.014018
5.33828 4.79881 2.48351 0.016083 0.009605 -0.049622
5.66636 5.67604 10.26968 -0.178803 0.021597 -0.309517
7.98832 6.81285 5.89714 -0.019769 0.073953 -0.067679
8.01908 7.00716 13.75100 -0.024411 -0.022631 0.063602
6.31671 7.20436 2.52549 0.007929 -0.000074 -0.031262
6.25662 8.12866 9.63391 -0.010355 0.114180 -0.054839
8.60621 9.23844 6.60336 0.004838 -0.077897 -0.064780
8.61762 9.53833 13.90871 -0.017499 -0.016566 0.004279
9.53717 8.16664 4.29089 0.095639 -0.003702 -0.075720
9.06503 8.10797 11.39279 -0.867387 0.199198 1.883080
7.01990 8.89665 4.49628 -0.083312 0.053259 -0.078654
6.69567 8.85560 12.17249 -0.011716 0.003990 -0.018950
7.50172 6.09504 8.43550 -0.000732 -0.016828 -0.026197
6.54104 5.58678 15.58226 0.090484 -0.004366 -0.051653
5.00684 6.67406 7.83667 -0.031555 0.014835 -0.081355
3.89243 6.02845 15.79667 -0.064666 -0.231482 -0.538222
5.45792 3.29292 16.41019 0.075393 -0.062654 0.043598
5.30143 2.70829 13.76158 0.019045 -0.016223 0.053934
8.11069 7.62972 16.38994 0.002221 0.023165 -0.054157
1.17852 3.56010 15.73913 -0.026848 0.004019 -0.015620
1.54336 6.34002 14.56538 -0.044909 0.010492 -0.052842
7.39049 4.23052 17.82371 -0.019086 -0.051588 -0.051579
5.10973 5.56645 17.94143 0.202618 -0.189774 -0.023881
0.94317 1.12583 2.52410 -0.000745 -0.004914 0.005953
1.88421 2.93589 1.71068 0.007028 -0.012123 0.020031
0.87289 5.99837 2.57787 -0.000363 -0.007733 0.011396
1.98471 7.71363 1.67129 0.001287 -0.009602 0.034718
5.71013 0.85173 2.54231 0.001312 -0.014113 -0.011807
6.65283 2.60701 1.68821 0.002068 -0.006432 0.025615
5.71277 5.72099 2.54868 0.005662 -0.006358 0.008743
6.70632 7.45709 1.67235 0.007964 -0.011930 0.031197
5.97955 2.26848 13.19933 -0.036024 0.020455 0.028791
0.79355 0.17933 14.48709 -0.033345 -0.021061 -0.016891
7.50588 8.38657 16.29651 0.045595 -0.020999 0.031685
1.42199 2.60935 15.75909 -0.004335 0.040996 -0.001510
1.03333 6.02283 15.33725 -0.009988 0.005315 -0.008812
8.07949 4.90060 17.95884 0.088865 0.011627 0.015809
5.37227 5.43565 18.86870 0.024857 -0.013486 -0.030508
3.62316 6.65434 16.47524 -0.090215 0.187887 0.197619
-----------------------------------------------------------------------------------
total drift: -0.022360 -0.037488 0.026314
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5788381285 eV
energy without entropy= -846.7261651816 energy(sigma->0) = -846.62794715
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.988 0.505 2.123
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.147
6 0.619 0.975 0.509 2.103
7 0.607 0.929 0.472 2.008
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.990 0.504 2.125
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.160
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.045
18 0.629 0.982 0.501 2.112
19 0.623 0.988 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 0.617 0.932 0.456 2.006
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.519 2.116
28 0.598 0.888 0.429 1.916
29 0.622 0.950 0.468 2.040
30 0.625 0.971 0.491 2.087
31 0.621 0.948 0.467 2.036
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.236 2.977 0.006 4.218
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 1.238 2.995 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.235 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.003 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.006 0.005 4.241
47 1.237 2.960 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.993 0.007 4.239
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.952 0.006 4.200
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.246
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 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.950 0.007 4.198
77 1.231 3.006 0.005 4.241
78 1.243 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 2.963 0.004 4.195
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.948 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.958 0.006 4.201
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.967 0.006 4.213
93 1.230 3.008 0.005 4.243
94 1.241 2.976 0.010 4.227
95 1.229 3.002 0.005 4.235
96 1.247 2.976 0.011 4.233
97 1.244 2.952 0.011 4.207
98 1.247 2.954 0.011 4.212
99 1.244 2.959 0.010 4.214
100 1.245 2.952 0.011 4.208
101 1.248 2.942 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 0.154 0.006 0.000 0.160
116 0.154 0.006 0.000 0.161
117 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 108.15 239.29 16.11 363.55
total amount of memory used by VASP MPI-rank0 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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): 1081.107
User time (sec): 875.141
System time (sec): 205.967
Elapsed time (sec): 1081.448
Maximum memory used (kb): 950348.
Average memory used (kb): N/A
Minor page faults: 334454
Major page faults: 0
Voluntary context switches: 25469