iterations/neb0_image02_iter62_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 17:02:03
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 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.345 0.536- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.334 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.67
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.539- 55 1.62 57 1.62 51 1.63 59 1.63
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.839 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.820 0.655 0.649- 92 1.63 97 1.64 82 1.65 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.213 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.571 0.511 0.693- 94 1.63 92 1.63 95 1.64 100 1.65
32 0.072 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.029 0.438- 12 1.62 1 1.63
34 0.302 0.241 0.268- 2 1.63 6 1.63
35 0.298 0.186 0.552- 3 1.64 7 1.65
36 0.154 0.268 0.107- 103 0.97 4 1.67
37 0.156 0.276 0.415- 1 1.62 5 1.62
38 0.418 0.489 0.268- 9 1.62 6 1.63
39 0.360 0.436 0.595- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.150 0.070 0.637- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.659- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.386 0.689 0.567- 14 1.63 10 1.64
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.376 0.945 0.591- 3 1.62 14 1.62
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.858 0.519- 14 1.63 12 1.64
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.922 0.536 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.786 0.202 0.556- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.925 0.428 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.436 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.661- 30 1.62 3 1.65
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.845 0.719 0.585- 28 1.64 24 1.65
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.979 0.593- 17 1.66 28 1.72
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.67
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.906 0.519- 28 1.64 26 1.67
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.674 0.575 0.645- 24 1.63 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.424 0.585 0.679- 31 1.63 10 1.67
95 0.572 0.343 0.689- 30 1.62 31 1.64
96 0.539 0.260 0.580- 110 0.98 30 1.65
97 0.827 0.775 0.698- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.181 0.647 0.634- 114 0.98 10 1.63
100 0.622 0.546 0.758- 115 0.97 31 1.65
101 0.383 0.680 0.796- 116 0.97 117 0.98
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.616 0.224 0.557- 96 0.98
111 0.080 0.012 0.619- 45 0.98
112 0.768 0.855 0.695- 97 0.97
113 0.150 0.269 0.676- 98 0.98
114 0.132 0.609 0.666- 99 0.98
115 0.720 0.538 0.766- 100 0.97
116 0.471 0.633 0.800- 101 0.97
117 0.370 0.679 0.755- 101 0.98
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)
0.128209070 0.127878220 0.385805960
0.373878220 0.121776770 0.306941700
0.301263510 0.087385770 0.608183970
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345219210 0.344716440 0.536155790
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334285120 0.589083550 0.618948540
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347349570 0.837101160 0.539462870
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814628280 0.121838350 0.616762890
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839326350 0.353546050 0.535920480
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819953740 0.654536610 0.649378740
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842728500 0.856116870 0.544456100
0.966149830 0.386303320 0.651091460
0.543372090 0.213430550 0.647419740
0.570575140 0.510828500 0.692824970
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.298090410 0.185804800 0.551511410
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360209430 0.435589900 0.594693150
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199166430 0.407269140 0.513196990
0.267386660 0.070075480 0.356091680
0.150191630 0.069778470 0.636971260
0.014060210 0.144516440 0.335923740
0.895883410 0.230691100 0.658806070
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386372730 0.688863210 0.566806800
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376311460 0.944870130 0.590949140
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188295250 0.857726610 0.519191550
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.921942140 0.535965750 0.679719560
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785967590 0.201609920 0.556222150
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.925472790 0.427978270 0.585735400
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706444300 0.435643530 0.514312660
0.758857240 0.097326340 0.359627710
0.667853540 0.096353710 0.649884650
0.508313220 0.185781620 0.337721450
0.392915030 0.150481020 0.661154790
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.845079680 0.718542120 0.584807790
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.888098650 0.978984840 0.593444530
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693896240 0.905976110 0.519152460
0.776272950 0.621851440 0.359577360
0.673632240 0.574546160 0.644600530
0.520238550 0.681272050 0.334016810
0.424045950 0.585384870 0.679472970
0.572084810 0.342607130 0.689012500
0.539104600 0.260056190 0.579632730
0.826911730 0.774979130 0.697922710
0.122488650 0.365621280 0.673326930
0.180962990 0.646849930 0.633572450
0.621935430 0.545841690 0.758142620
0.383427230 0.680031310 0.796369970
0.103209170 0.111891680 0.107252070
0.199782210 0.297647160 0.072531480
0.095997370 0.611930840 0.109547030
0.210096160 0.787957310 0.070850130
0.592413900 0.083762460 0.108029380
0.689157360 0.263895470 0.071572350
0.592684210 0.583464760 0.108301390
0.694646070 0.761629530 0.070895660
0.616316650 0.223953340 0.557137270
0.079717820 0.012311250 0.619309410
0.768056950 0.855035270 0.694527650
0.150475170 0.269272940 0.675603770
0.132257770 0.609030270 0.666359680
0.719753310 0.537514720 0.766021120
0.470812480 0.632942380 0.800157420
0.369846890 0.679267690 0.754897170
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)
0.12820907 0.12787822 0.38580596
0.37387822 0.12177677 0.30694170
0.30126351 0.08738577 0.60818397
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34521921 0.34471644 0.53615579
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33428512 0.58908355 0.61894854
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34734957 0.83710116 0.53946287
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81462828 0.12183835 0.61676289
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83932635 0.35354605 0.53592048
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81995374 0.65453661 0.64937874
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84272850 0.85611687 0.54445610
0.96614983 0.38630332 0.65109146
0.54337209 0.21343055 0.64741974
0.57057514 0.51082850 0.69282497
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29809041 0.18580480 0.55151141
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36020943 0.43558990 0.59469315
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19916643 0.40726914 0.51319699
0.26738666 0.07007548 0.35609168
0.15019163 0.06977847 0.63697126
0.01406021 0.14451644 0.33592374
0.89588341 0.23069110 0.65880607
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38637273 0.68886321 0.56680680
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37631146 0.94487013 0.59094914
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18829525 0.85772661 0.51919155
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92194214 0.53596575 0.67971956
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78596759 0.20160992 0.55622215
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92547279 0.42797827 0.58573540
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70644430 0.43564353 0.51431266
0.75885724 0.09732634 0.35962771
0.66785354 0.09635371 0.64988465
0.50831322 0.18578162 0.33772145
0.39291503 0.15048102 0.66115479
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84507968 0.71854212 0.58480779
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88809865 0.97898484 0.59344453
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69389624 0.90597611 0.51915246
0.77627295 0.62185144 0.35957736
0.67363224 0.57454616 0.64460053
0.52023855 0.68127205 0.33401681
0.42404595 0.58538487 0.67947297
0.57208481 0.34260713 0.68901250
0.53910460 0.26005619 0.57963273
0.82691173 0.77497913 0.69792271
0.12248865 0.36562128 0.67332693
0.18096299 0.64684993 0.63357245
0.62193543 0.54584169 0.75814262
0.38342723 0.68003131 0.79636997
0.10320917 0.11189168 0.10725207
0.19978221 0.29764716 0.07253148
0.09599737 0.61193084 0.10954703
0.21009616 0.78795731 0.07085013
0.59241390 0.08376246 0.10802938
0.68915736 0.26389547 0.07157235
0.59268421 0.58346476 0.10830139
0.69464607 0.76162953 0.07089566
0.61631665 0.22395334 0.55713727
0.07971782 0.01231125 0.61930941
0.76805695 0.85503527 0.69452765
0.15047517 0.26927294 0.67560377
0.13225777 0.60903027 0.66635968
0.71975331 0.53751472 0.76602112
0.47081248 0.63294238 0.80015742
0.36984689 0.67926769 0.75489717
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93560805 0.85151491 14.24833943
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36392645 3.35902730 12.56088628
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.25738118 5.74021862 14.50052833
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38468536 8.15698158 12.63836349
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93799864 1.18723187 14.44932362
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17866454 3.44506585 12.55537351
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98989163 6.37801418 15.21343732
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21181618 8.34227674 12.75534328
9.41447311 3.76426317 15.25356238
5.29479152 2.07973558 15.16754249
5.55986675 4.97767637 16.23128169
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.90468834 1.81054143 12.92063283
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50999595 4.24452737 13.93228082
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94074143 3.96856083 12.02301486
2.60550118 0.68283790 8.34240193
1.46351530 0.67994374 14.92275885
0.13700719 1.40821444 7.86991389
8.72977463 2.24792790 15.43429779
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76493952 6.71250355 13.27896833
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.66689929 9.20711691 13.84456735
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83480917 8.35796256 12.16345349
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98369923 5.22262178 15.92425234
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65871971 1.96455158 13.03099454
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.01810302 4.17035722 13.72242152
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88381932 4.24504996 12.04915242
7.39454778 0.94837900 8.42524291
6.50777861 0.93890138 15.22528962
4.95316668 1.81031556 7.91203006
3.82868979 1.46633521 15.48932285
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.23472683 7.00170435 13.70068977
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.65391744 9.53954156 13.90302855
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76154701 8.82812113 12.16253770
7.56425203 6.05951942 8.42406333
6.56408811 5.59856164 15.10149494
5.06937091 6.63853286 7.82523894
4.13203943 5.70417750 15.91847531
5.57457746 3.33847351 16.14196437
5.25320774 2.53407073 13.57945012
8.05769251 7.55164464 16.35070991
1.19356860 3.56273075 15.77448785
1.76336128 6.30311271 14.84313262
6.06033785 5.31885610 17.76152270
3.73623763 6.62644269 18.65710082
1.00570318 1.09030834 2.51266718
1.94674178 2.90036917 1.69924430
0.93542909 5.96284992 2.56643276
2.04724421 7.67810817 1.65985417
5.77267061 0.81620821 2.53087775
6.71536985 2.57148191 1.67677411
5.77530460 5.68546733 2.53725031
6.76885359 7.42156186 1.66092084
6.00558666 2.18227301 13.05243368
0.77679595 0.11996476 14.50898268
7.48419270 8.33173728 16.27117154
1.46627821 2.62388169 15.82782893
1.28876203 5.93458584 15.61126135
7.01350657 5.23771544 17.94609767
4.58774747 6.16759309 18.74583199
3.60390645 6.61900174 17.68548933
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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 1344
Maximum index for augmentation-charges 1358 (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) : 0.4233823E+04 (-0.2386553E+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 = 46067.84724527
-Hartree energ DENC = -76172.29130263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97079514
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00963811
eigenvalues EBANDS = -1934.77352085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.82277144 eV
energy without entropy = 4233.81313333 energy(sigma->0) = 4233.81955874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664332E+04 (-0.4562824E+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 = 46067.84724527
-Hartree energ DENC = -76172.29130263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97079514
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02345240
eigenvalues EBANDS = -6599.11901291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.50890632 eV
energy without entropy = -430.53235872 energy(sigma->0) = -430.51672379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128633E+03 (-0.5106558E+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 = 46067.84724527
-Hartree energ DENC = -76172.29130263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97079514
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01225623
eigenvalues EBANDS = -7111.97113193
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.37222151 eV
energy without entropy = -943.38447774 energy(sigma->0) = -943.37630692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1219334E+02 (-0.1214817E+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 = 46067.84724527
-Hartree energ DENC = -76172.29130263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97079514
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01217055
eigenvalues EBANDS = -7124.16439032
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.56556559 eV
energy without entropy = -955.57773614 energy(sigma->0) = -955.56962244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4002643E+00 (-0.3997165E+00)
number of electron 559.9999846 magnetization
augmentation part 51.8859612 magnetization
Broyden mixing:
rms(total) = 0.81251E+01 rms(broyden)= 0.81194E+01
rms(prec ) = 0.84365E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.84724527
-Hartree energ DENC = -76172.29130263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97079514
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01214967
eigenvalues EBANDS = -7124.56463371
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.96582986 eV
energy without entropy = -955.97797952 energy(sigma->0) = -955.96987974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080243E+03 (-0.4705868E+02)
number of electron 559.9999875 magnetization
augmentation part 42.2462244 magnetization
Broyden mixing:
rms(total) = 0.37639E+01 rms(broyden)= 0.37616E+01
rms(prec ) = 0.37965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.84724527
-Hartree energ DENC = -77475.75465542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.91791408
PAW double counting = 45918.67615134 -45522.04246580
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5773.31447912
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.94152285 eV
energy without entropy = -847.95311866 energy(sigma->0) = -847.94538812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4661810E+00 (-0.1438504E+01)
number of electron 559.9999876 magnetization
augmentation part 41.5670505 magnetization
Broyden mixing:
rms(total) = 0.14615E+01 rms(broyden)= 0.14613E+01
rms(prec ) = 0.14895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
1.2791 1.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.84724527
-Hartree energ DENC = -77683.08390815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.08066447
PAW double counting = 65594.79908349 -65197.84062290
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5577.00657084
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.47534182 eV
energy without entropy = -847.48693767 energy(sigma->0) = -847.47920711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3338652E+00 (-0.9567801E-01)
number of electron 559.9999875 magnetization
augmentation part 41.7793960 magnetization
Broyden mixing:
rms(total) = 0.59266E+00 rms(broyden)= 0.59264E+00
rms(prec ) = 0.60989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
1.0866 1.0866 2.5010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.84724527
-Hartree energ DENC = -77779.14504558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.05326710
PAW double counting = 75648.35014403 -75251.45184476
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.52400958
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14147667 eV
energy without entropy = -847.15307252 energy(sigma->0) = -847.14534195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4570612E-01 (-0.4071947E-01)
number of electron 559.9999875 magnetization
augmentation part 41.7053268 magnetization
Broyden mixing:
rms(total) = 0.85540E-01 rms(broyden)= 0.85495E-01
rms(prec ) = 0.96024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
2.5213 1.0378 1.0378 1.4073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.84724527
-Hartree energ DENC = -77902.13374704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95686802
PAW double counting = 83487.48483553 -83091.15929067
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.82044850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09577055 eV
energy without entropy = -847.10736640 energy(sigma->0) = -847.09963584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7015992E-02 (-0.7204690E-02)
number of electron 559.9999875 magnetization
augmentation part 41.6617730 magnetization
Broyden mixing:
rms(total) = 0.59169E-01 rms(broyden)= 0.59139E-01
rms(prec ) = 0.67319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3850
2.5545 1.6652 1.0271 1.0271 0.6510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.84724527
-Hartree energ DENC = -77924.95714629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51129913
PAW double counting = 83050.04975705 -82653.68865983
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.59404872
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10278654 eV
energy without entropy = -847.11438239 energy(sigma->0) = -847.10665183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1518149E-03 (-0.6659145E-03)
number of electron 559.9999875 magnetization
augmentation part 41.6754534 magnetization
Broyden mixing:
rms(total) = 0.33552E-01 rms(broyden)= 0.33549E-01
rms(prec ) = 0.42314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
2.5030 2.2472 1.0330 1.0330 1.0126 1.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.84724527
-Hartree energ DENC = -77935.35995220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61311301
PAW double counting = 82839.12570969 -82442.68342925
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5334.37439173
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10293836 eV
energy without entropy = -847.11453421 energy(sigma->0) = -847.10680364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1665081E-02 (-0.6950880E-03)
number of electron 559.9999875 magnetization
augmentation part 41.6757622 magnetization
Broyden mixing:
rms(total) = 0.11783E-01 rms(broyden)= 0.11771E-01
rms(prec ) = 0.20800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
2.9500 2.5215 1.1463 1.1463 0.9006 0.9251 0.9251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.84724527
-Hartree energ DENC = -77951.88169458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75266712
PAW double counting = 82518.93903481 -82122.43173386
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5318.05888904
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10460344 eV
energy without entropy = -847.11619929 energy(sigma->0) = -847.10846872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3605730E-02 (-0.4354380E-03)
number of electron 559.9999875 magnetization
augmentation part 41.6810197 magnetization
Broyden mixing:
rms(total) = 0.13442E-01 rms(broyden)= 0.13436E-01
rms(prec ) = 0.17545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
3.1205 2.5420 1.1411 1.1411 1.1459 1.1459 0.8908 0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.84724527
-Hartree energ DENC = -77964.17396637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82139441
PAW double counting = 82419.64704707 -82023.09078215
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5305.88791425
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10820917 eV
energy without entropy = -847.11980502 energy(sigma->0) = -847.11207445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4194707E-02 (-0.2851674E-03)
number of electron 559.9999875 magnetization
augmentation part 41.6806088 magnetization
Broyden mixing:
rms(total) = 0.93458E-02 rms(broyden)= 0.93375E-02
rms(prec ) = 0.12191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5868
3.4760 2.4696 2.1143 1.1253 1.1253 0.9008 1.0381 1.0159 1.0159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.84724527
-Hartree energ DENC = -77971.31121387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84619540
PAW double counting = 82469.37070200 -82072.81358524
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.78051428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11240388 eV
energy without entropy = -847.12399973 energy(sigma->0) = -847.11626916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4730295E-02 (-0.1120091E-03)
number of electron 559.9999875 magnetization
augmentation part 41.6784413 magnetization
Broyden mixing:
rms(total) = 0.33697E-02 rms(broyden)= 0.33636E-02
rms(prec ) = 0.53355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7065
4.7872 2.7641 2.4912 1.0830 1.0830 1.0782 1.0782 0.9099 0.9099 0.8804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.84724527
-Hartree energ DENC = -77979.32198408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88007100
PAW double counting = 82561.21274301 -82164.66327213
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5290.80070409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11713417 eV
energy without entropy = -847.12873002 energy(sigma->0) = -847.12099946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2426556E-02 (-0.4362500E-04)
number of electron 559.9999875 magnetization
augmentation part 41.6772137 magnetization
Broyden mixing:
rms(total) = 0.36462E-02 rms(broyden)= 0.36448E-02
rms(prec ) = 0.43208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7176
5.3419 2.8299 2.4686 1.0348 1.0348 1.2428 1.0152 1.0152 1.0968 0.8561
0.9574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.84724527
-Hartree energ DENC = -77983.64906798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88510790
PAW double counting = 82583.69777125 -82187.15272527
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5286.47665874
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11956073 eV
energy without entropy = -847.13115658 energy(sigma->0) = -847.12342601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1092243E-02 (-0.1947464E-04)
number of electron 559.9999875 magnetization
augmentation part 41.6772630 magnetization
Broyden mixing:
rms(total) = 0.24561E-02 rms(broyden)= 0.24544E-02
rms(prec ) = 0.29264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7175
5.6379 2.8190 2.4555 1.3785 1.2463 1.2463 1.0013 1.0013 1.0508 1.0508
0.8611 0.8611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.84724527
-Hartree energ DENC = -77984.79126377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88012501
PAW double counting = 82567.20591810 -82170.66170872
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.32973571
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12065297 eV
energy without entropy = -847.13224882 energy(sigma->0) = -847.12451825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.6973231E-03 (-0.2960340E-05)
number of electron 559.9999875 magnetization
augmentation part 41.6775793 magnetization
Broyden mixing:
rms(total) = 0.13215E-02 rms(broyden)= 0.13212E-02
rms(prec ) = 0.16983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8600
6.8205 3.1889 2.5000 2.5000 0.9726 0.9726 1.1759 1.1759 0.8695 1.0270
1.0270 0.9748 0.9748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.84724527
-Hartree energ DENC = -77985.44767678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87665302
PAW double counting = 82556.64550369 -82160.10160789
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.67023446
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12135029 eV
energy without entropy = -847.13294614 energy(sigma->0) = -847.12521558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5484316E-03 (-0.3822724E-05)
number of electron 559.9999875 magnetization
augmentation part 41.6779143 magnetization
Broyden mixing:
rms(total) = 0.68540E-03 rms(broyden)= 0.68467E-03
rms(prec ) = 0.84422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8559
7.0626 3.4204 2.6215 2.4792 0.9910 0.9910 1.2126 1.2126 1.0267 1.0267
1.0967 1.0967 0.8725 0.8725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.84724527
-Hartree energ DENC = -77986.15114689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87410906
PAW double counting = 82550.40008432 -82153.85696451
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.96399283
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12189873 eV
energy without entropy = -847.13349457 energy(sigma->0) = -847.12576401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2598
total energy-change (2. order) :-0.1050362E-03 (-0.2975888E-05)
number of electron 559.9999875 magnetization
augmentation part 41.6776380 magnetization
Broyden mixing:
rms(total) = 0.64034E-03 rms(broyden)= 0.63927E-03
rms(prec ) = 0.71823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8230
7.3391 3.5851 2.8161 2.4781 1.2501 1.2501 0.9851 0.9851 1.2179 1.0334
1.0075 0.9170 0.9170 0.7814 0.7814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.84724527
-Hartree energ DENC = -77986.31683999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87692461
PAW double counting = 82551.68865744 -82155.14553756
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.80122038
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12200376 eV
energy without entropy = -847.13359961 energy(sigma->0) = -847.12586905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3783715E-04 (-0.3512722E-06)
number of electron 559.9999875 magnetization
augmentation part 41.6777746 magnetization
Broyden mixing:
rms(total) = 0.57028E-03 rms(broyden)= 0.57024E-03
rms(prec ) = 0.61718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8320
7.4111 3.7994 2.8281 2.4495 1.7818 1.2131 1.2131 1.0548 1.0548 0.8567
0.8837 0.8837 0.9708 0.9708 0.9705 0.9705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.84724527
-Hartree energ DENC = -77986.37679945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87677955
PAW double counting = 82551.01294568 -82154.46871891
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.74226059
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12204160 eV
energy without entropy = -847.13363745 energy(sigma->0) = -847.12590688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1949681E-04 (-0.2072457E-06)
number of electron 559.9999875 magnetization
augmentation part 41.6778148 magnetization
Broyden mixing:
rms(total) = 0.26563E-03 rms(broyden)= 0.26553E-03
rms(prec ) = 0.29931E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9047
7.7811 4.6861 2.9459 2.4973 2.2727 0.9936 0.9936 1.1994 1.1994 0.9877
0.9877 1.0201 1.0201 1.0628 1.0184 0.8569 0.8569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.84724527
-Hartree energ DENC = -77986.42474611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87733427
PAW double counting = 82553.34866721 -82156.80386474
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.69546384
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12206110 eV
energy without entropy = -847.13365694 energy(sigma->0) = -847.12592638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7838782E-05 (-0.1668583E-06)
number of electron 559.9999875 magnetization
augmentation part 41.6778148 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46067.84724527
-Hartree energ DENC = -77986.48546783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87805927
PAW double counting = 82553.85504209 -82157.31002295
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.63569163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12206894 eV
energy without entropy = -847.13366478 energy(sigma->0) = -847.12593422
--------------------------------------------------------------------------------------------------------
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 -90.3341 2 -90.3112 3 -90.2628 4 -89.9510 5 -90.0866
6 -90.2241 7 -90.4489 8 -90.1864 9 -90.2486 10 -90.2888
11 -89.9221 12 -90.4700 13 -90.2108 14 -90.3921 15 -90.4739
16 -90.2931 17 -91.2203 18 -89.9660 19 -90.4187 20 -90.1958
21 -90.4987 22 -90.2567 23 -90.1790 24 -90.6725 25 -89.9437
26 -90.6092 27 -90.1890 28 -91.2085 29 -90.8180 30 -90.6877
31 -90.5383 32 -75.4347 33 -76.3621 34 -76.1588 35 -76.0319
36 -76.4493 37 -76.1441 38 -76.1487 39 -75.9939 40 -76.0614
41 -76.2577 42 -76.0698 43 -75.7399 44 -76.2123 45 -76.3444
46 -76.2148 47 -76.7904 48 -75.4638 49 -75.9871 50 -76.1074
51 -76.2232 52 -76.4143 53 -76.2009 54 -76.1663 55 -76.2418
56 -76.0483 57 -76.3657 58 -76.0490 59 -76.3807 60 -76.1275
61 -76.0778 62 -76.5355 63 -75.4650 64 -76.5343 65 -76.1408
66 -76.9673 67 -76.5032 68 -76.4496 69 -76.1230 70 -76.6332
71 -76.0721 72 -76.3936 73 -76.0569 74 -76.5748 75 -76.2883
76 -76.8206 77 -76.3040 78 -76.4133 79 -75.4911 80 -76.1276
81 -76.0931 82 -76.5509 83 -76.4838 84 -76.2636 85 -76.1675
86 -76.9723 87 -76.0469 88 -76.5553 89 -76.0386 90 -76.5069
91 -76.1902 92 -76.3160 93 -76.1994 94 -76.4041 95 -76.6082
96 -76.5922 97 -76.3210 98 -76.4195 99 -76.0880 100 -76.4086
101 -74.5584 102 -38.9224 103 -40.6570 104 -38.9577 105 -40.6065
106 -38.9380 107 -40.7073 108 -38.9662 109 -40.6843 110 -40.5046
111 -40.3398 112 -40.5782 113 -40.3000 114 -40.1533 115 -40.6357
116 -38.5664 117 -38.5416
E-fermi : -1.1026 XC(G=0): -6.1454 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8994 2.00000
3 -21.8850 2.00000
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159 -5.4226 2.00000
160 -5.4072 2.00000
161 -5.3958 2.00000
162 -5.3769 2.00000
163 -5.3617 2.00000
164 -5.3314 2.00000
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184 -4.8091 2.00000
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195 -4.5479 2.00000
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199 -4.4578 2.00000
200 -4.4475 2.00000
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202 -4.4085 2.00000
203 -4.3596 2.00000
204 -4.3504 2.00000
205 -4.3298 2.00000
206 -4.3067 2.00000
207 -4.2957 2.00000
208 -4.2705 2.00000
209 -4.2604 2.00000
210 -4.2275 2.00000
211 -4.2073 2.00000
212 -4.1710 2.00000
213 -4.1408 2.00000
214 -4.1184 2.00000
215 -4.0858 2.00000
216 -4.0733 2.00000
217 -4.0340 2.00000
218 -3.9878 2.00000
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232 -3.7040 2.00000
233 -3.6893 2.00000
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240 -3.5050 2.00000
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244 -3.4353 2.00000
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247 -3.3563 2.00000
248 -3.3343 2.00000
249 -3.3148 2.00000
250 -3.2970 2.00000
251 -3.2675 2.00000
252 -3.2488 2.00000
253 -3.2342 2.00000
254 -3.2048 2.00000
255 -3.1929 2.00000
256 -3.1704 2.00000
257 -3.1505 2.00000
258 -3.1288 2.00000
259 -3.1021 2.00000
260 -3.0918 2.00000
261 -3.0851 2.00000
262 -3.0622 2.00000
263 -3.0394 2.00000
264 -3.0182 2.00000
265 -3.0044 2.00000
266 -2.9770 2.00000
267 -2.9721 2.00000
268 -2.9494 2.00000
269 -2.8820 2.00000
270 -2.8515 2.00000
271 -2.8181 2.00000
272 -2.7653 2.00000
273 -2.7316 2.00000
274 -2.6993 2.00000
275 -2.6638 2.00000
276 -2.5578 2.00000
277 -2.5010 2.00000
278 -2.4801 2.00000
279 -2.4228 2.00000
280 -1.2710 1.99995
281 2.5342 -0.00000
282 3.1363 -0.00000
283 3.6238 -0.00000
284 4.0289 -0.00000
285 4.3512 0.00000
286 4.4717 0.00000
287 4.5034 0.00000
288 4.5602 0.00000
289 4.6164 0.00000
290 4.8278 0.00000
291 4.8421 0.00000
292 5.1267 0.00000
293 5.1522 0.00000
294 5.1845 0.00000
295 5.2344 0.00000
296 5.2802 0.00000
297 5.3449 0.00000
298 5.3862 0.00000
299 5.4553 0.00000
300 5.4830 0.00000
301 5.5954 0.00000
302 5.6286 0.00000
303 5.7110 0.00000
304 5.7224 0.00000
305 5.8509 0.00000
306 5.9060 0.00000
307 5.9884 0.00000
308 6.0103 0.00000
309 6.0808 0.00000
310 6.1282 0.00000
311 6.1896 0.00000
312 6.2164 0.00000
313 6.2442 0.00000
314 6.2596 0.00000
315 6.3214 0.00000
316 6.3458 0.00000
317 6.3536 0.00000
318 6.4043 0.00000
319 6.4440 0.00000
320 6.5064 0.00000
321 6.5400 0.00000
322 6.5545 0.00000
323 6.5732 0.00000
324 6.5941 0.00000
325 6.6256 0.00000
326 6.6534 0.00000
327 6.6649 0.00000
328 6.7327 0.00000
329 6.7638 0.00000
330 6.7971 0.00000
331 6.8153 0.00000
332 6.8355 0.00000
333 6.8420 0.00000
334 6.8747 0.00000
335 6.8907 0.00000
336 6.9277 0.00000
337 6.9736 0.00000
338 7.0208 0.00000
339 7.0322 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4631 2.00000
2 -21.9751 2.00000
3 -21.8183 2.00000
4 -21.7282 2.00000
5 -21.7100 2.00000
6 -21.6165 2.00000
7 -21.5585 2.00000
8 -21.5227 2.00000
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10 -21.3983 2.00000
11 -21.3686 2.00000
12 -21.3285 2.00000
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15 -21.2641 2.00000
16 -21.2501 2.00000
17 -21.2150 2.00000
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19 -20.9904 2.00000
20 -20.9820 2.00000
21 -20.8708 2.00000
22 -20.8288 2.00000
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31 -20.4771 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.213 26.811 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.811 37.418 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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-0.081 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.009 0.006 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.665
------------------------ 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 57721.94239 57651.05355-69305.33722 -94.52007 446.68230 -181.73675
Hartree 67645.02131 67339.90205-56998.31641 -6.63729 473.50041 -121.07537
E(xc) -2611.01075 -2609.54398 -2611.12695 0.57990 -0.12830 -0.40405
Local ************************118398.81661 105.78685 -939.78764 271.59736
n-local -799.87626 -794.88954 -781.31031 -10.92240 -4.46517 0.30577
augment 335.26591 332.05616 329.80842 0.95732 1.65070 1.92357
Kinetic 10530.16604 10478.40847 10442.48818 12.34034 24.99815 27.18277
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4813748 -24.1252170 -41.3804893 7.5846434 2.4504474 -2.2067092
in kB -12.5908140 -17.3759858 -29.8039513 5.4627760 1.7649143 -1.5893638
external PRESSURE = -19.9235837 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.481E+01 0.112E+02 0.736E+02 -.431E+01 -.104E+02 -.735E+02 -.462E+00 -.770E+00 -.196E-01 -.401E-04 -.121E-03 -.227E-03
0.236E+01 0.783E+01 0.231E+03 -.252E+01 -.762E+01 -.231E+03 0.800E-01 -.258E+00 -.298E+00 -.376E-05 -.457E-04 0.184E-03
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0.244E+01 -.907E+01 0.508E+03 -.277E+01 0.117E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.172E-04 0.129E-05 0.933E-04
0.178E+02 -.303E+00 -.772E+02 -.150E+02 0.167E+01 0.778E+02 -.286E+01 -.827E+00 -.114E+01 -.889E-04 -.449E-04 -.406E-03
0.816E+01 0.286E+00 0.375E+03 -.798E+01 -.100E+00 -.376E+03 -.184E+00 -.168E+00 0.296E+00 -.351E-04 -.586E-04 0.377E-03
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-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.936E-05 -.470E-04 -.588E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.318E-04 -.371E-04 -.132E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.121E-04 0.731E-04 -.147E-03
-.348E+02 0.364E+02 -.266E+02 0.407E+02 -.391E+02 0.222E+02 -.588E+01 0.272E+01 0.435E+01 0.186E-04 -.611E-04 -.221E-06
0.449E+02 0.547E+02 -.976E+02 -.507E+02 -.593E+02 0.944E+02 0.581E+01 0.465E+01 0.324E+01 -.103E-04 -.103E-03 0.671E-04
0.456E+02 -.773E+02 -.147E+03 -.504E+02 0.840E+02 0.146E+03 0.482E+01 -.676E+01 0.412E+00 -.754E-04 -.387E-04 0.149E-03
-.249E+02 0.751E+02 -.164E+03 0.273E+02 -.828E+02 0.164E+03 -.245E+01 0.776E+01 -.562E+00 0.412E-04 -.251E-04 0.265E-03
0.332E+02 0.151E+01 -.200E+03 -.373E+02 -.444E+01 0.207E+03 0.418E+01 0.296E+01 -.645E+01 0.305E-05 0.510E-04 0.334E-03
-.896E+02 0.658E+01 -.163E+03 0.974E+02 -.712E+01 0.165E+03 -.802E+01 0.590E+00 -.181E+01 -.461E-04 0.705E-04 0.148E-03
-.546E+02 0.225E+02 -.130E+03 0.622E+02 -.265E+02 0.131E+03 -.733E+01 0.392E+01 -.972E+00 -.149E-03 0.773E-04 0.133E-03
0.320E+02 -.250E+02 -.603E+02 -.334E+02 0.251E+02 0.527E+02 0.128E+01 -.367E-01 0.795E+01 -.703E-04 0.730E-04 0.291E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.225E+02 0.994E+02 0.504E-12 -.405E-12 0.169E-11 0.137E+03 0.226E+02 -.994E+02 -.546E-03 0.913E-03 0.245E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.033040 0.097425 0.034663
3.64319 1.18663 7.19093 -0.076245 -0.052169 -0.091738
2.93561 0.85151 14.24834 -0.015634 0.020093 -0.024506
0.98016 3.85214 3.50165 -0.002345 -0.024042 -0.040433
0.91191 3.70066 10.83196 -0.049340 0.540233 -0.592021
3.42637 3.59238 5.35134 -0.005756 0.016227 -0.093961
3.36393 3.35903 12.56089 0.036604 0.011247 -0.042044
1.25716 6.12920 8.94385 -0.105632 -0.200518 0.231780
3.70061 6.06168 7.17946 -0.044066 -0.001378 0.033808
3.25738 5.74022 14.50053 0.019547 0.036324 0.045482
1.10768 8.70983 3.42919 -0.002029 -0.006981 -0.051460
0.86185 8.51466 10.85531 0.462357 -0.331817 -0.014641
3.50580 8.47334 5.34819 -0.025661 -0.029331 -0.097217
3.38469 8.15698 12.63836 0.035776 -0.044175 -0.020790
6.08976 1.66641 9.05526 0.029916 -0.048917 -0.238202
8.47391 0.94253 7.21552 0.068620 -0.039561 -0.127524
7.93800 1.18723 14.44932 0.050170 -0.023393 -0.040114
5.81565 3.57445 3.47499 0.049893 -0.007489 -0.025489
5.84833 4.11701 10.79491 -0.264580 0.866720 -0.198002
8.25403 3.36542 5.37144 0.011989 0.065525 -0.100901
8.17866 3.44507 12.55537 0.014765 0.022431 0.004386
6.16166 6.59339 9.01815 -0.055149 -0.088752 0.094022
8.53625 5.87040 7.14229 0.066539 0.021926 0.012528
7.98989 6.37801 15.21344 0.033926 0.013376 -0.011554
5.88685 8.45173 3.45303 0.041264 0.001376 -0.013382
5.75108 8.99104 10.84739 0.416424 -0.655490 0.609672
8.35242 8.26439 5.29994 0.009292 0.010872 -0.124100
8.21182 8.34228 12.75534 0.001735 0.049031 -0.021874
9.41447 3.76426 15.25356 0.005807 0.002934 -0.007201
5.29479 2.07974 15.16754 -0.021473 -0.006567 -0.008659
5.55987 4.97768 16.23128 0.316163 -0.079968 0.116777
0.69799 0.14651 2.41642 -0.012416 -0.017369 0.024890
0.79461 0.27824 10.26788 -0.088643 -0.042111 0.038810
2.93808 2.34424 6.28344 0.006453 0.003117 0.042292
2.90469 1.81054 12.92063 -0.038899 -0.018660 0.002398
1.50512 2.61629 2.51596 0.002498 0.039204 0.015229
1.52236 2.69321 9.71735 -0.028118 -0.173844 -0.064497
4.07524 4.76882 6.27120 0.022004 -0.068605 -0.003288
3.51000 4.24453 13.93228 0.008045 -0.034745 -0.001146
4.53334 3.00847 4.30796 0.030595 -0.021758 0.016544
4.37021 3.65170 11.25589 -0.488429 -0.667965 1.176518
2.17067 4.24195 4.54961 -0.035649 0.019711 0.024773
1.94074 3.96856 12.02301 -0.011148 0.017317 -0.006073
2.60550 0.68284 8.34240 0.017002 -0.005478 -0.003979
1.46352 0.67994 14.92276 -0.007224 -0.009887 0.008203
0.13701 1.40821 7.86991 -0.028751 0.022963 -0.008495
8.72977 2.24793 15.43430 -0.000015 -0.011094 0.002773
0.49536 5.06854 2.56549 -0.005847 -0.018898 0.028064
0.69133 5.13438 10.09884 -0.291194 0.164597 -0.477249
3.00486 7.23003 6.27931 -0.012151 0.048555 -0.003362
3.76494 6.71250 13.27897 -0.062372 0.013298 -0.009384
1.61609 7.42942 2.49391 0.004173 0.005801 0.027122
1.40408 7.58213 9.65039 -0.057161 0.128376 -0.024990
4.11017 9.66701 6.28089 0.020443 -0.020489 0.031291
3.66690 9.20712 13.84457 -0.010028 0.016673 0.006359
4.64460 7.88531 4.34328 0.010987 0.003856 0.038451
4.28641 8.47814 11.32577 0.172629 -0.070671 0.003803
2.27596 9.10900 4.49739 -0.010452 0.024724 0.040386
1.83481 8.35796 12.16345 -0.046176 0.024351 0.004195
2.70045 5.62431 8.39224 0.068012 0.016815 -0.067520
0.28041 6.25708 7.65577 -0.017473 0.059510 -0.081405
8.98370 5.22262 15.92425 0.002617 -0.065074 0.022171
5.43753 9.62382 2.44379 0.011253 -0.012645 0.018159
5.60880 0.78033 10.33861 0.068657 -0.060323 0.258745
7.96584 1.89758 6.00423 -0.024829 0.020214 0.047734
7.65872 1.96455 13.03099 -0.000397 -0.007861 0.022327
6.33914 2.30596 2.53196 -0.011521 0.025497 0.011167
6.42018 3.16217 9.60558 0.085722 -0.052531 0.207107
8.56655 4.33340 6.63840 -0.011991 -0.087805 -0.028065
9.01810 4.17036 13.72242 0.022526 -0.004707 -0.007602
9.50238 3.20729 4.35038 0.047785 -0.033731 0.008459
9.22310 3.17975 11.40751 1.104723 -0.318773 -1.745532
6.98005 3.94776 4.55312 -0.040047 0.011404 0.020090
6.88382 4.24505 12.04915 0.011571 -0.008489 0.002564
7.39455 0.94838 8.42524 -0.094254 0.025850 0.089653
6.50778 0.93890 15.22529 -0.000100 -0.019835 0.008989
4.95317 1.81032 7.91203 0.080833 0.016511 0.098680
3.82869 1.46634 15.48932 0.005512 0.031597 0.003572
5.40081 4.76328 2.47208 -0.006858 -0.004408 -0.003589
5.72889 5.64051 10.25825 -0.198184 0.061127 -0.332379
8.05086 6.77733 5.88571 -0.033662 0.038997 0.011022
8.23473 7.00170 13.70069 0.025966 -0.014830 -0.033459
6.37924 7.16884 2.51406 0.011177 0.019210 0.019127
6.31915 8.09314 9.62248 -0.009349 0.132045 -0.037134
8.66875 9.20291 6.59193 0.012038 -0.018150 0.028723
8.65392 9.53954 13.90303 0.006443 0.017360 0.001719
9.59971 8.13111 4.27945 0.059225 -0.028000 0.026247
9.12757 8.07245 11.38136 -0.617211 0.497278 1.548917
7.08244 8.86113 4.48485 -0.048691 0.037972 0.006649
6.76155 8.82812 12.16254 -0.013850 -0.011094 -0.019966
7.56425 6.05952 8.42406 -0.026659 -0.005763 0.004017
6.56409 5.59856 15.10149 -0.074666 -0.036527 -0.070305
5.06937 6.63853 7.82524 0.015224 0.022532 -0.038359
4.13204 5.70418 15.91848 -0.196977 0.075448 -0.113818
5.57458 3.33847 16.14196 0.012860 0.084793 -0.061294
5.25321 2.53407 13.57945 -0.042003 -0.024017 -0.057760
8.05769 7.55164 16.35071 -0.040843 -0.015025 0.009117
1.19357 3.56273 15.77449 0.009078 -0.000648 -0.001587
1.76336 6.30311 14.84313 0.080353 -0.094634 0.042766
6.06034 5.31886 17.76152 -0.097695 0.086634 -0.133442
3.73624 6.62644 18.65710 -0.392184 0.219028 -0.123628
1.00570 1.09031 2.51267 0.003496 -0.016392 -0.014514
1.94674 2.90037 1.69924 0.007735 -0.015715 -0.006648
0.93543 5.96285 2.56643 0.010726 0.011673 -0.012921
2.04724 7.67811 1.65985 0.000580 -0.016918 0.000282
5.77267 0.81621 2.53088 0.003048 -0.015631 -0.028955
6.71537 2.57148 1.67677 0.000306 -0.012472 0.001741
5.77530 5.68547 2.53725 0.013565 0.018696 -0.012392
6.76885 7.42156 1.66092 0.003826 -0.019735 0.002568
6.00559 2.18227 13.05243 0.000272 -0.014724 -0.031028
0.77680 0.11996 14.50898 0.004983 0.000847 0.000631
7.48419 8.33174 16.27117 -0.005233 -0.037466 -0.022432
1.46628 2.62388 15.82783 0.010025 -0.001881 0.001200
1.28876 5.93459 15.61126 0.085050 0.032599 0.034753
7.01351 5.23772 17.94610 -0.144131 0.048308 -0.003144
4.58775 6.16759 18.74583 0.216892 -0.054399 0.084139
3.60391 6.61900 17.68549 -0.049348 0.032094 0.318904
-----------------------------------------------------------------------------------
total drift: 0.048399 0.093563 0.018309
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1220689351 eV
energy without entropy= -847.1336647836 energy(sigma->0) = -847.12593422
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.986 0.503 2.120
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.472 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.964 0.487 2.072
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.512 2.115
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.946 0.471 2.036
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.945
29 0.624 0.959 0.476 2.059
30 0.628 0.978 0.495 2.102
31 0.624 0.970 0.490 2.084
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.221
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.001 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.986 0.006 4.226
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.232 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.977 0.005 4.211
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.985 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.238 2.972 0.006 4.215
95 1.233 2.990 0.005 4.229
96 1.244 2.987 0.010 4.240
97 1.243 2.957 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.243 2.960 0.010 4.213
100 1.239 2.963 0.010 4.213
101 1.249 2.937 0.015 4.202
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 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 0.153
111 0.147 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 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.157
116 0.156 0.006 0.000 0.163
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.13 239.33 16.12 363.58
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 1075.197
User time (sec): 890.786
System time (sec): 184.411
Elapsed time (sec): 1076.446
Maximum memory used (kb): 943016.
Average memory used (kb): N/A
Minor page faults: 300498
Major page faults: 0
Voluntary context switches: 22985