./iterations/neb0_image02_iter60_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 16:21:02
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 1.66 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 0.540- 51 1.62 55 1.62 57 1.63 59 1.64
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 0.353 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- 92 1.63 94 1.64 95 1.64 100 1.64
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 1.66
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 0.435 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 1.62 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 1.63
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.858 0.519- 14 1.64 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 0.097 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 0.718 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 0.673 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 0.680- 31 1.64 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 0.633- 114 0.98 10 1.63
100 0.622 0.545 0.758- 115 0.97 31 1.64
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 0.537 0.766- 100 0.97
116 0.470 0.633 0.800- 101 0.97
117 0.370 0.680 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
0.301321100 0.087344790 0.608203430
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345393120 0.344845600 0.536210380
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334193100 0.589101860 0.618978930
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347431050 0.836902350 0.539507430
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814573130 0.121796700 0.616722150
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839264910 0.353444560 0.535896400
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819893760 0.654687930 0.649410150
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842622860 0.856096940 0.544447930
0.966115040 0.386314650 0.651094890
0.543206420 0.213463600 0.647478230
0.570824240 0.510696840 0.693089580
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.298297880 0.185737070 0.551571700
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360364790 0.435380740 0.594757280
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199114040 0.407247280 0.513214130
0.267386660 0.070075480 0.356091680
0.150265330 0.069795050 0.637008940
0.014060210 0.144516440 0.335923740
0.895935950 0.230638890 0.658798910
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386417500 0.688959610 0.566862510
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376445670 0.944830710 0.590980580
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188305030 0.858058640 0.519189190
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.921825390 0.536125370 0.679717400
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785938930 0.201515650 0.556204380
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.925297630 0.427963360 0.585733160
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706417920 0.435615490 0.514295090
0.758857240 0.097326340 0.359627710
0.667752560 0.096506160 0.649940770
0.508313220 0.185781620 0.337721450
0.393093710 0.150381490 0.661198920
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.844821280 0.718416910 0.584899990
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887997430 0.978981700 0.593478830
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693896380 0.906005030 0.519149710
0.776272950 0.621851440 0.359577360
0.673285210 0.574818590 0.644877770
0.520238550 0.681272050 0.334016810
0.423687620 0.585478580 0.679556160
0.571755800 0.342583390 0.689138230
0.539324670 0.260409670 0.579761750
0.827104320 0.775261460 0.697946180
0.122341750 0.365647620 0.673366070
0.180921460 0.646772360 0.633487340
0.622173240 0.545105950 0.758364890
0.383497580 0.680030430 0.796174140
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
0.616272210 0.224092360 0.557228180
0.079836230 0.012329350 0.619322210
0.768052340 0.855182070 0.694563260
0.150427320 0.269369810 0.675632550
0.131515630 0.609091750 0.666124180
0.720084840 0.537020700 0.765983790
0.470218460 0.632695430 0.799875140
0.369583840 0.679758130 0.754702150
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
0.30132110 0.08734479 0.60820343
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34539312 0.34484560 0.53621038
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33419310 0.58910186 0.61897893
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34743105 0.83690235 0.53950743
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81457313 0.12179670 0.61672215
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83926491 0.35344456 0.53589640
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81989376 0.65468793 0.64941015
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84262286 0.85609694 0.54444793
0.96611504 0.38631465 0.65109489
0.54320642 0.21346360 0.64747823
0.57082424 0.51069684 0.69308958
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29829788 0.18573707 0.55157170
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36036479 0.43538074 0.59475728
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19911404 0.40724728 0.51321413
0.26738666 0.07007548 0.35609168
0.15026533 0.06979505 0.63700894
0.01406021 0.14451644 0.33592374
0.89593595 0.23063889 0.65879891
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38641750 0.68895961 0.56686251
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37644567 0.94483071 0.59098058
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18830503 0.85805864 0.51918919
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92182539 0.53612537 0.67971740
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78593893 0.20151565 0.55620438
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92529763 0.42796336 0.58573316
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70641792 0.43561549 0.51429509
0.75885724 0.09732634 0.35962771
0.66775256 0.09650616 0.64994077
0.50831322 0.18578162 0.33772145
0.39309371 0.15038149 0.66119892
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84482128 0.71841691 0.58489999
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88799743 0.97898170 0.59347883
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69389638 0.90600503 0.51914971
0.77627295 0.62185144 0.35957736
0.67328521 0.57481859 0.64487777
0.52023855 0.68127205 0.33401681
0.42368762 0.58547858 0.67955616
0.57175580 0.34258339 0.68913823
0.53932467 0.26040967 0.57976175
0.82710432 0.77526146 0.69794618
0.12234175 0.36564762 0.67336607
0.18092146 0.64677236 0.63348734
0.62217324 0.54510595 0.75836489
0.38349758 0.68003043 0.79617414
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
0.61627221 0.22409236 0.55722818
0.07983623 0.01232935 0.61932221
0.76805234 0.85518207 0.69456326
0.15042732 0.26936981 0.67563255
0.13151563 0.60909175 0.66612418
0.72008484 0.53702070 0.76598379
0.47021846 0.63269543 0.79987514
0.36958384 0.67975813 0.75470215
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93616922 0.85111558 14.24879533
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36562109 3.36028588 12.56216520
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.25648451 5.74039704 14.50124030
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38547933 8.15504431 12.63940743
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93746124 1.18682602 14.44836918
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17806585 3.44407689 12.55480937
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98930716 6.37948869 15.21417318
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21078679 8.34208253 12.75515188
9.41413411 3.76437357 15.25364273
5.29317718 2.08005763 15.16891278
5.56229406 4.97639343 16.23748089
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.90671000 1.80988145 12.92204528
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51150983 4.24248925 13.93378323
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94023092 3.96834782 12.02341641
2.60550118 0.68283790 8.34240193
1.46423346 0.68010530 14.92364160
0.13700719 1.40821444 7.86991389
8.73028660 2.24741915 15.43413005
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76537577 6.71344291 13.28027349
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.66820707 9.20673278 13.84530391
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83490447 8.36119797 12.16339820
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98256158 5.22417717 15.92420174
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65844043 1.96363298 13.03057823
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.01639620 4.17021193 13.72236904
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88356227 4.24477673 12.04874079
7.39454778 0.94837900 8.42524291
6.50679463 0.94038691 15.22660438
4.95316668 1.81031556 7.91203006
3.83043090 1.46536536 15.49035671
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.23220890 7.00048426 13.70284980
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.65293112 9.53951096 13.90383212
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76154837 8.82840293 12.16247328
7.56425203 6.05951942 8.42406333
6.56070654 5.60121628 15.10799003
5.06937091 6.63853286 7.82523894
4.12854775 5.70509064 15.92042426
5.57137148 3.33824218 16.14490993
5.25535217 2.53751516 13.58247276
8.05956917 7.55439575 16.35125976
1.19213716 3.56298742 15.77540481
1.76295660 6.30235684 14.84113869
6.06265515 5.31168681 17.76672997
3.73692314 6.62643412 18.65251298
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
6.00515362 2.18362767 13.05456349
0.77794977 0.12014113 14.50928255
7.48414778 8.33316775 16.27200580
1.46581194 2.62482563 15.82850318
1.28153038 5.93518492 15.60574413
7.01673711 5.23290155 17.94522312
4.58195914 6.16518673 18.73921882
3.60134320 6.62378074 17.68092047
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 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) : 0.4233788E+04 (-0.2386563E+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 = 46046.18714788
-Hartree energ DENC = -76150.52113152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97227609
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00900492
eigenvalues EBANDS = -1934.91899920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.78821458 eV
energy without entropy = 4233.77920966 energy(sigma->0) = 4233.78521294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664294E+04 (-0.4562869E+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 = 46046.18714788
-Hartree energ DENC = -76150.52113152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97227609
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02306826
eigenvalues EBANDS = -6599.22755305
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.50627594 eV
energy without entropy = -430.52934420 energy(sigma->0) = -430.51396536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128715E+03 (-0.5106647E+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 = 46046.18714788
-Hartree energ DENC = -76150.52113152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97227609
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01257802
eigenvalues EBANDS = -7112.08857367
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.37778679 eV
energy without entropy = -943.39036482 energy(sigma->0) = -943.38197947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1219376E+02 (-0.1214857E+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 = 46046.18714788
-Hartree energ DENC = -76150.52113152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97227609
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01245928
eigenvalues EBANDS = -7124.28221898
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.57155085 eV
energy without entropy = -955.58401012 energy(sigma->0) = -955.57570394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4002524E+00 (-0.3997053E+00)
number of electron 559.9999842 magnetization
augmentation part 51.8874951 magnetization
Broyden mixing:
rms(total) = 0.81250E+01 rms(broyden)= 0.81193E+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 = 46046.18714788
-Hartree energ DENC = -76150.52113152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.97227609
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01242908
eigenvalues EBANDS = -7124.68244116
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.97180323 eV
energy without entropy = -955.98423230 energy(sigma->0) = -955.97594625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080396E+03 (-0.4706259E+02)
number of electron 559.9999871 magnetization
augmentation part 42.2477088 magnetization
Broyden mixing:
rms(total) = 0.37641E+01 rms(broyden)= 0.37618E+01
rms(prec ) = 0.37968E+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 = 46046.18714788
-Hartree energ DENC = -77453.95454556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.92454754
PAW double counting = 45917.22804490 -45520.59596052
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5773.45023944
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.93223839 eV
energy without entropy = -847.94383421 energy(sigma->0) = -847.93610366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4640498E+00 (-0.1442618E+01)
number of electron 559.9999872 magnetization
augmentation part 41.5679859 magnetization
Broyden mixing:
rms(total) = 0.14614E+01 rms(broyden)= 0.14611E+01
rms(prec ) = 0.14893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.18714788
-Hartree energ DENC = -77661.22533249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.09097948
PAW double counting = 65593.38995364 -65196.43322931
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5577.20647460
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.46818857 eV
energy without entropy = -847.47978441 energy(sigma->0) = -847.47205385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3339728E+00 (-0.9596375E-01)
number of electron 559.9999871 magnetization
augmentation part 41.7807611 magnetization
Broyden mixing:
rms(total) = 0.59316E+00 rms(broyden)= 0.59315E+00
rms(prec ) = 0.61040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
1.0865 1.0865 2.5010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.18714788
-Hartree energ DENC = -77757.09046906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.05664368
PAW double counting = 75635.20172400 -75238.30557271
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.91245636
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13421573 eV
energy without entropy = -847.14581157 energy(sigma->0) = -847.13808101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4596096E-01 (-0.4081165E-01)
number of electron 559.9999871 magnetization
augmentation part 41.7065129 magnetization
Broyden mixing:
rms(total) = 0.85523E-01 rms(broyden)= 0.85479E-01
rms(prec ) = 0.96011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
2.5212 1.0377 1.0377 1.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.18714788
-Hartree energ DENC = -77880.05213585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.96448502
PAW double counting = 83480.24658861 -83083.92445012
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5367.23865715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08825477 eV
energy without entropy = -847.09985062 energy(sigma->0) = -847.09212005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7089713E-02 (-0.7238438E-02)
number of electron 559.9999871 magnetization
augmentation part 41.6629393 magnetization
Broyden mixing:
rms(total) = 0.59299E-01 rms(broyden)= 0.59269E-01
rms(prec ) = 0.67441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3828
2.5542 1.6575 1.0264 1.0264 0.6496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.18714788
-Hartree energ DENC = -77902.84087674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51946106
PAW double counting = 83044.36307786 -82648.00510315
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5345.04781823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09534448 eV
energy without entropy = -847.10694033 energy(sigma->0) = -847.09920977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1484707E-03 (-0.6640652E-03)
number of electron 559.9999871 magnetization
augmentation part 41.6766430 magnetization
Broyden mixing:
rms(total) = 0.33795E-01 rms(broyden)= 0.33792E-01
rms(prec ) = 0.42542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.5023 2.2433 1.0331 1.0331 1.0135 1.0135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.18714788
-Hartree energ DENC = -77913.12936847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62007683
PAW double counting = 82836.56296399 -82440.12416462
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5334.94091540
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09549296 eV
energy without entropy = -847.10708880 energy(sigma->0) = -847.09935824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1672167E-02 (-0.7014927E-03)
number of electron 559.9999871 magnetization
augmentation part 41.6769303 magnetization
Broyden mixing:
rms(total) = 0.11827E-01 rms(broyden)= 0.11815E-01
rms(prec ) = 0.20844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
2.9473 2.5215 1.1458 1.1458 0.9029 0.9228 0.9228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.18714788
-Hartree energ DENC = -77929.70109617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76079746
PAW double counting = 82513.67979947 -82117.17540112
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5318.57717949
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09716512 eV
energy without entropy = -847.10876097 energy(sigma->0) = -847.10103040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3578334E-02 (-0.4370852E-03)
number of electron 559.9999871 magnetization
augmentation part 41.6821945 magnetization
Broyden mixing:
rms(total) = 0.13492E-01 rms(broyden)= 0.13486E-01
rms(prec ) = 0.17600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5019
3.1230 2.5418 1.1367 1.1367 1.1464 1.1464 0.8919 0.8919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.18714788
-Hartree energ DENC = -77941.96052124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82966977
PAW double counting = 82413.97675314 -82017.42317006
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5306.43938979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10074346 eV
energy without entropy = -847.11233930 energy(sigma->0) = -847.10460874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4182825E-02 (-0.2871247E-03)
number of electron 559.9999871 magnetization
augmentation part 41.6818380 magnetization
Broyden mixing:
rms(total) = 0.93976E-02 rms(broyden)= 0.93894E-02
rms(prec ) = 0.12242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5852
3.4604 2.4692 2.1147 1.1262 1.1262 0.9038 1.0367 1.0150 1.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.18714788
-Hartree energ DENC = -77949.09253482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85450767
PAW double counting = 82462.75708256 -82066.20238498
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5299.33751144
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10492628 eV
energy without entropy = -847.11652213 energy(sigma->0) = -847.10879156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4736400E-02 (-0.1118867E-03)
number of electron 559.9999871 magnetization
augmentation part 41.6796004 magnetization
Broyden mixing:
rms(total) = 0.33677E-02 rms(broyden)= 0.33616E-02
rms(prec ) = 0.53513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7058
4.7843 2.7614 2.4927 1.0848 1.0848 1.0764 1.0764 0.9095 0.9095 0.8781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.18714788
-Hartree energ DENC = -77957.06556632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88827708
PAW double counting = 82555.40311199 -82158.85654296
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5291.39485718
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10966268 eV
energy without entropy = -847.12125853 energy(sigma->0) = -847.11352796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2444763E-02 (-0.4395719E-04)
number of electron 559.9999871 magnetization
augmentation part 41.6783875 magnetization
Broyden mixing:
rms(total) = 0.36676E-02 rms(broyden)= 0.36662E-02
rms(prec ) = 0.43413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7175
5.3352 2.8292 2.4691 1.0359 1.0359 1.2454 1.0149 1.0149 1.0939 0.8586
0.9591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.18714788
-Hartree energ DENC = -77961.44749080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89368369
PAW double counting = 82577.76775727 -82181.22548280
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5287.01648952
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11210744 eV
energy without entropy = -847.12370329 energy(sigma->0) = -847.11597273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1093183E-02 (-0.2003433E-04)
number of electron 559.9999871 magnetization
augmentation part 41.6784317 magnetization
Broyden mixing:
rms(total) = 0.24764E-02 rms(broyden)= 0.24748E-02
rms(prec ) = 0.29454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7146
5.6354 2.8181 2.4586 1.0050 1.0050 1.2419 1.2419 1.3560 1.0514 1.0514
0.8554 0.8554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.18714788
-Hartree energ DENC = -77962.58694994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88858903
PAW double counting = 82561.19381364 -82164.65236925
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.87219884
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11320063 eV
energy without entropy = -847.12479647 energy(sigma->0) = -847.11706591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.6895523E-03 (-0.3024012E-05)
number of electron 559.9999871 magnetization
augmentation part 41.6787612 magnetization
Broyden mixing:
rms(total) = 0.13398E-02 rms(broyden)= 0.13395E-02
rms(prec ) = 0.17170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8580
6.8074 3.1803 2.4975 2.4975 0.9730 0.9730 1.1753 1.1753 0.8714 0.9802
0.9802 1.0214 1.0214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.18714788
-Hartree energ DENC = -77963.24377074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88517436
PAW double counting = 82550.96542100 -82154.42428627
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.21234326
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11389018 eV
energy without entropy = -847.12548603 energy(sigma->0) = -847.11775546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5571507E-03 (-0.3804239E-05)
number of electron 559.9999871 magnetization
augmentation part 41.6790772 magnetization
Broyden mixing:
rms(total) = 0.68957E-03 rms(broyden)= 0.68886E-03
rms(prec ) = 0.84928E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8557
7.0685 3.4198 2.6169 2.4792 0.9913 0.9913 1.2110 1.2110 1.0271 1.0271
1.0984 1.0984 0.8700 0.8700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.18714788
-Hartree energ DENC = -77963.95172403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88258206
PAW double counting = 82544.41285334 -82147.87252370
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.50154972
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11444733 eV
energy without entropy = -847.12604318 energy(sigma->0) = -847.11831261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.1060431E-03 (-0.3013485E-05)
number of electron 559.9999871 magnetization
augmentation part 41.6788280 magnetization
Broyden mixing:
rms(total) = 0.63952E-03 rms(broyden)= 0.63845E-03
rms(prec ) = 0.71807E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8207
7.3322 3.5838 2.8103 2.4792 1.2478 1.2478 0.9857 0.9857 1.2112 0.9269
0.9269 1.0567 0.9720 0.8267 0.7178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.18714788
-Hartree energ DENC = -77964.12004392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88524387
PAW double counting = 82545.71205891 -82149.17168812
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.33603883
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11455337 eV
energy without entropy = -847.12614922 energy(sigma->0) = -847.11841865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3805731E-04 (-0.3508601E-06)
number of electron 559.9999871 magnetization
augmentation part 41.6789544 magnetization
Broyden mixing:
rms(total) = 0.57284E-03 rms(broyden)= 0.57280E-03
rms(prec ) = 0.62001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8287
7.4039 3.7892 2.8237 2.4516 1.7483 1.2130 1.2130 0.9718 0.9718 1.0541
1.0541 0.8588 0.8813 0.8813 0.9715 0.9715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.18714788
-Hartree energ DENC = -77964.17913616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88518562
PAW double counting = 82545.00756396 -82148.46610882
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.27801075
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11459143 eV
energy without entropy = -847.12618728 energy(sigma->0) = -847.11845671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1969575E-04 (-0.2091564E-06)
number of electron 559.9999871 magnetization
augmentation part 41.6789930 magnetization
Broyden mixing:
rms(total) = 0.26675E-03 rms(broyden)= 0.26665E-03
rms(prec ) = 0.30076E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9028
7.7754 4.6804 2.9438 2.4979 2.2659 0.9933 0.9933 1.1927 1.1927 0.9887
0.9887 1.0201 1.0201 1.0636 1.0215 0.8550 0.8550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.18714788
-Hartree energ DENC = -77964.22714723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88572785
PAW double counting = 82547.33783043 -82150.79579003
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.23114687
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11461112 eV
energy without entropy = -847.12620697 energy(sigma->0) = -847.11847641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8103772E-05 (-0.1675383E-06)
number of electron 559.9999871 magnetization
augmentation part 41.6789930 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.18714788
-Hartree energ DENC = -77964.28870377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88647862
PAW double counting = 82547.90840519 -82151.36613128
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.17058271
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11461923 eV
energy without entropy = -847.12621508 energy(sigma->0) = -847.11848451
--------------------------------------------------------------------------------------------------------
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 -90.3121 3 -90.2600 4 -89.9515 5 -90.0871
6 -90.2250 7 -90.4514 8 -90.1885 9 -90.2502 10 -90.2890
11 -89.9226 12 -90.4703 13 -90.2117 14 -90.3952 15 -90.4759
16 -90.2942 17 -91.2187 18 -89.9664 19 -90.4213 20 -90.1968
21 -90.5018 22 -90.2595 23 -90.1807 24 -90.6734 25 -89.9442
26 -90.6126 27 -90.1900 28 -91.2239 29 -90.8231 30 -90.6743
31 -90.5369 32 -75.4350 33 -76.3606 34 -76.1597 35 -76.0273
36 -76.4496 37 -76.1442 38 -76.1500 39 -75.9951 40 -76.0621
41 -76.2636 42 -76.0706 43 -75.7373 44 -76.2129 45 -76.3452
46 -76.2154 47 -76.7844 48 -75.4641 49 -75.9892 50 -76.1087
51 -76.2386 52 -76.4146 53 -76.2037 54 -76.1672 55 -76.2340
56 -76.0490 57 -76.3640 58 -76.0497 59 -76.3766 60 -76.1295
61 -76.0796 62 -76.5418 63 -75.4652 64 -76.5367 65 -76.1418
66 -76.9720 67 -76.5034 68 -76.4521 69 -76.1243 70 -76.6337
71 -76.0728 72 -76.3963 73 -76.0577 74 -76.5796 75 -76.2900
76 -76.8089 77 -76.3054 78 -76.4132 79 -75.4913 80 -76.1312
81 -76.0943 82 -76.5620 83 -76.4840 84 -76.2668 85 -76.1687
86 -76.9767 87 -76.0476 88 -76.5626 89 -76.0393 90 -76.5181
91 -76.1925 92 -76.3195 93 -76.2015 94 -76.3708 95 -76.6002
96 -76.5916 97 -76.3158 98 -76.4246 99 -76.0914 100 -76.4202
101 -74.5586 102 -38.9227 103 -40.6571 104 -38.9580 105 -40.6067
106 -38.9382 107 -40.7073 108 -38.9664 109 -40.6843 110 -40.5152
111 -40.3420 112 -40.5723 113 -40.3089 114 -40.1560 115 -40.6520
116 -38.6291 117 -38.5334
E-fermi : -1.1052 XC(G=0): -6.1455 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4812 2.00000
2 -21.8992 2.00000
3 -21.8866 2.00000
4 -21.7658 2.00000
5 -21.6579 2.00000
6 -21.6337 2.00000
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103 -8.6031 2.00000
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105 -8.4915 2.00000
106 -8.4122 2.00000
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114 -7.9993 2.00000
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116 -7.9759 2.00000
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149 -5.7081 2.00000
150 -5.6704 2.00000
151 -5.6511 2.00000
152 -5.6329 2.00000
153 -5.5813 2.00000
154 -5.5489 2.00000
155 -5.5153 2.00000
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157 -5.4746 2.00000
158 -5.4569 2.00000
159 -5.4216 2.00000
160 -5.4081 2.00000
161 -5.3967 2.00000
162 -5.3765 2.00000
163 -5.3625 2.00000
164 -5.3321 2.00000
165 -5.2685 2.00000
166 -5.2506 2.00000
167 -5.2211 2.00000
168 -5.1962 2.00000
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170 -5.0780 2.00000
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180 -4.8668 2.00000
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183 -4.8220 2.00000
184 -4.8102 2.00000
185 -4.7540 2.00000
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188 -4.7146 2.00000
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195 -4.5480 2.00000
196 -4.5175 2.00000
197 -4.5082 2.00000
198 -4.4764 2.00000
199 -4.4599 2.00000
200 -4.4477 2.00000
201 -4.4136 2.00000
202 -4.4074 2.00000
203 -4.3603 2.00000
204 -4.3503 2.00000
205 -4.3310 2.00000
206 -4.3091 2.00000
207 -4.2979 2.00000
208 -4.2710 2.00000
209 -4.2606 2.00000
210 -4.2277 2.00000
211 -4.2076 2.00000
212 -4.1692 2.00000
213 -4.1412 2.00000
214 -4.1202 2.00000
215 -4.0865 2.00000
216 -4.0728 2.00000
217 -4.0349 2.00000
218 -3.9879 2.00000
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230 -3.7469 2.00000
231 -3.7202 2.00000
232 -3.7052 2.00000
233 -3.6887 2.00000
234 -3.6714 2.00000
235 -3.6212 2.00000
236 -3.6163 2.00000
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238 -3.5707 2.00000
239 -3.5583 2.00000
240 -3.5060 2.00000
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242 -3.4780 2.00000
243 -3.4471 2.00000
244 -3.4366 2.00000
245 -3.4052 2.00000
246 -3.4028 2.00000
247 -3.3580 2.00000
248 -3.3352 2.00000
249 -3.3154 2.00000
250 -3.2991 2.00000
251 -3.2708 2.00000
252 -3.2498 2.00000
253 -3.2349 2.00000
254 -3.2055 2.00000
255 -3.1936 2.00000
256 -3.1723 2.00000
257 -3.1518 2.00000
258 -3.1303 2.00000
259 -3.1034 2.00000
260 -3.0928 2.00000
261 -3.0864 2.00000
262 -3.0635 2.00000
263 -3.0402 2.00000
264 -3.0175 2.00000
265 -3.0045 2.00000
266 -2.9777 2.00000
267 -2.9719 2.00000
268 -2.9491 2.00000
269 -2.8830 2.00000
270 -2.8530 2.00000
271 -2.8189 2.00000
272 -2.7642 2.00000
273 -2.7315 2.00000
274 -2.7002 2.00000
275 -2.6651 2.00000
276 -2.5581 2.00000
277 -2.5015 2.00000
278 -2.4792 2.00000
279 -2.4232 2.00000
280 -1.2736 1.99997
281 2.5327 -0.00000
282 3.1359 -0.00000
283 3.6224 -0.00000
284 4.0285 -0.00000
285 4.3482 0.00000
286 4.4719 0.00000
287 4.5036 0.00000
288 4.5617 0.00000
289 4.6130 0.00000
290 4.8278 0.00000
291 4.8421 0.00000
292 5.1275 0.00000
293 5.1513 0.00000
294 5.1841 0.00000
295 5.2336 0.00000
296 5.2799 0.00000
297 5.3421 0.00000
298 5.3867 0.00000
299 5.4560 0.00000
300 5.4843 0.00000
301 5.5963 0.00000
302 5.6279 0.00000
303 5.7109 0.00000
304 5.7240 0.00000
305 5.8500 0.00000
306 5.9046 0.00000
307 5.9849 0.00000
308 6.0094 0.00000
309 6.0818 0.00000
310 6.1266 0.00000
311 6.1887 0.00000
312 6.2159 0.00000
313 6.2433 0.00000
314 6.2580 0.00000
315 6.3196 0.00000
316 6.3459 0.00000
317 6.3531 0.00000
318 6.4036 0.00000
319 6.4428 0.00000
320 6.5061 0.00000
321 6.5387 0.00000
322 6.5535 0.00000
323 6.5733 0.00000
324 6.5947 0.00000
325 6.6241 0.00000
326 6.6529 0.00000
327 6.6647 0.00000
328 6.7316 0.00000
329 6.7627 0.00000
330 6.7957 0.00000
331 6.8143 0.00000
332 6.8354 0.00000
333 6.8413 0.00000
334 6.8742 0.00000
335 6.8907 0.00000
336 6.9269 0.00000
337 6.9732 0.00000
338 7.0218 0.00000
339 7.0340 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4643 2.00000
2 -21.9748 2.00000
3 -21.8206 2.00000
4 -21.7289 2.00000
5 -21.7111 2.00000
6 -21.6180 2.00000
7 -21.5600 2.00000
8 -21.5228 2.00000
9 -21.4453 2.00000
10 -21.3992 2.00000
11 -21.3688 2.00000
12 -21.3291 2.00000
13 -21.3103 2.00000
14 -21.2913 2.00000
15 -21.2645 2.00000
16 -21.2502 2.00000
17 -21.2162 2.00000
18 -21.1921 2.00000
19 -20.9944 2.00000
20 -20.9826 2.00000
21 -20.8734 2.00000
22 -20.8305 2.00000
23 -20.8274 2.00000
24 -20.7850 2.00000
25 -20.7225 2.00000
26 -20.6926 2.00000
27 -20.6702 2.00000
28 -20.6199 2.00000
29 -20.6039 2.00000
30 -20.5459 2.00000
31 -20.4790 2.00000
32 -20.4457 2.00000
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34 -20.3820 2.00000
35 -20.3339 2.00000
36 -20.3118 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
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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 57696.00836 57628.97694-69278.98659 -94.86707 443.53490 -181.58965
Hartree 67619.96218 67317.76813-56973.31949 -6.95831 472.34522 -120.10266
E(xc) -2611.01241 -2609.54653 -2611.14385 0.57555 -0.12559 -0.40435
Local ************************118347.40366 106.32229 -935.67905 270.22377
n-local -800.11663 -795.03271 -781.19225 -10.83995 -4.60343 0.26834
augment 335.27718 332.06538 329.81651 0.96092 1.66793 1.93791
Kinetic 10530.22084 10478.43406 10442.53510 12.37496 25.25166 27.39043
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4776066 -24.1740014 -41.2897344 7.5683963 2.3916550 -2.2762135
in kB -12.5881000 -17.4111223 -29.7385859 5.4510741 1.7225695 -1.6394237
external PRESSURE = -19.9126027 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
-----------------------------------------------------------------------------------------------
0.479E+01 0.112E+02 0.735E+02 -.430E+01 -.103E+02 -.735E+02 -.460E+00 -.769E+00 -.209E-01 -.411E-04 -.120E-03 -.233E-03
0.237E+01 0.783E+01 0.231E+03 -.252E+01 -.762E+01 -.231E+03 0.809E-01 -.258E+00 -.298E+00 -.125E-05 -.429E-04 0.186E-03
0.457E+02 0.563E+02 -.458E+03 -.456E+02 -.574E+02 0.458E+03 -.124E+00 0.111E+01 0.299E+00 0.471E-04 -.265E-03 0.446E-03
0.244E+01 -.907E+01 0.508E+03 -.277E+01 0.118E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.870E-05 -.500E-06 0.102E-03
0.177E+02 -.322E+00 -.773E+02 -.149E+02 0.169E+01 0.778E+02 -.286E+01 -.827E+00 -.115E+01 -.856E-04 -.370E-04 -.406E-03
0.816E+01 0.284E+00 0.375E+03 -.798E+01 -.994E-01 -.376E+03 -.184E+00 -.168E+00 0.296E+00 -.332E-04 -.585E-04 0.387E-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 0.110E-04 -.467E-04 -.606E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.318E-04 -.392E-04 -.117E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.145E-04 0.747E-04 -.151E-03
-.348E+02 0.365E+02 -.265E+02 0.407E+02 -.393E+02 0.221E+02 -.588E+01 0.274E+01 0.438E+01 0.223E-04 -.625E-04 -.346E-05
0.449E+02 0.547E+02 -.975E+02 -.507E+02 -.594E+02 0.943E+02 0.581E+01 0.465E+01 0.324E+01 -.112E-04 -.106E-03 0.637E-04
0.457E+02 -.771E+02 -.147E+03 -.505E+02 0.838E+02 0.146E+03 0.484E+01 -.674E+01 0.409E+00 -.789E-04 -.374E-04 0.150E-03
-.250E+02 0.751E+02 -.164E+03 0.274E+02 -.829E+02 0.164E+03 -.246E+01 0.777E+01 -.561E+00 0.424E-04 -.231E-04 0.265E-03
0.335E+02 0.136E+01 -.200E+03 -.376E+02 -.428E+01 0.206E+03 0.424E+01 0.295E+01 -.642E+01 0.450E-05 0.519E-04 0.332E-03
-.898E+02 0.642E+01 -.162E+03 0.977E+02 -.694E+01 0.164E+03 -.804E+01 0.574E+00 -.177E+01 -.521E-04 0.714E-04 0.150E-03
-.548E+02 0.231E+02 -.130E+03 0.627E+02 -.273E+02 0.132E+03 -.743E+01 0.402E+01 -.977E+00 -.146E-03 0.758E-04 0.136E-03
0.322E+02 -.255E+02 -.605E+02 -.336E+02 0.256E+02 0.529E+02 0.130E+01 -.772E-01 0.793E+01 -.684E-04 0.723E-04 0.292E-03
-----------------------------------------------------------------------------------------------
-.135E+03 -.224E+02 0.100E+03 0.824E-12 0.252E-12 -.455E-12 0.135E+03 0.225E+02 -.100E+03 -.559E-03 0.998E-03 0.243E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.032566 0.096172 0.037189
3.64319 1.18663 7.19093 -0.077290 -0.052448 -0.091734
2.93617 0.85112 14.24880 0.003370 0.007246 -0.005801
0.98016 3.85214 3.50165 -0.002354 -0.023989 -0.041199
0.91191 3.70066 10.83196 -0.043795 0.537021 -0.588909
3.42637 3.59238 5.35134 -0.005933 0.015938 -0.094753
3.36562 3.36029 12.56217 -0.023356 -0.044247 -0.067359
1.25716 6.12920 8.94385 -0.105908 -0.201668 0.230497
3.70061 6.06168 7.17946 -0.044472 -0.001387 0.032441
3.25648 5.74040 14.50124 0.075405 -0.028565 0.070388
1.10768 8.70983 3.42919 -0.002007 -0.006868 -0.052241
0.86185 8.51466 10.85531 0.472081 -0.319855 -0.014724
3.50580 8.47334 5.34819 -0.025650 -0.028930 -0.098023
3.38548 8.15504 12.63941 -0.003847 0.064153 -0.057136
6.08976 1.66641 9.05526 0.029531 -0.049345 -0.239888
8.47391 0.94253 7.21552 0.069779 -0.039205 -0.128103
7.93746 1.18683 14.44837 0.022527 -0.000224 0.025857
5.81565 3.57445 3.47499 0.049867 -0.007445 -0.026401
5.84833 4.11701 10.79491 -0.268178 0.865601 -0.210975
8.25403 3.36542 5.37144 0.011951 0.065397 -0.101811
8.17807 3.44408 12.55481 0.020421 0.031089 0.015954
6.16166 6.59339 9.01815 -0.055437 -0.088698 0.091544
8.53625 5.87040 7.14229 0.066804 0.021671 0.011003
7.98931 6.37949 15.21417 -0.014965 0.002202 0.051689
5.88685 8.45173 3.45303 0.041249 0.001421 -0.014322
5.75108 8.99104 10.84739 0.402656 -0.654123 0.602784
8.35242 8.26439 5.29994 0.009301 0.011281 -0.125009
8.21079 8.34208 12.75515 0.029260 0.023909 0.013100
9.41413 3.76437 15.25364 -0.031273 0.010638 -0.016851
5.29318 2.08006 15.16891 0.052863 0.022156 0.009353
5.56229 4.97639 16.23748 0.075423 -0.028689 0.034753
0.69799 0.14651 2.41642 -0.012419 -0.017400 0.025144
0.79461 0.27824 10.26788 -0.092871 -0.040115 0.033351
2.93808 2.34424 6.28344 0.006580 0.003266 0.042389
2.90671 1.80988 12.92205 -0.029445 0.031600 -0.026003
1.50512 2.61629 2.51596 0.002451 0.039363 0.015467
1.52236 2.69321 9.71735 -0.028701 -0.172844 -0.065048
4.07524 4.76882 6.27120 0.022082 -0.068105 -0.002716
3.51151 4.24249 13.93378 -0.012283 0.055164 0.028800
4.53334 3.00847 4.30796 0.030409 -0.021664 0.016909
4.37021 3.65170 11.25589 -0.485930 -0.665075 1.178972
2.17067 4.24195 4.54961 -0.035467 0.019815 0.025136
1.94023 3.96835 12.02342 0.031621 0.005626 0.015739
2.60550 0.68284 8.34240 0.017554 -0.005343 -0.004705
1.46423 0.68011 14.92364 -0.006741 -0.010888 0.007835
0.13701 1.40821 7.86991 -0.029556 0.023214 -0.009415
8.73029 2.24742 15.43413 -0.009251 -0.013665 -0.011258
0.49536 5.06854 2.56549 -0.005845 -0.018916 0.028317
0.69133 5.13438 10.09884 -0.291566 0.165680 -0.477383
3.00486 7.23003 6.27931 -0.012108 0.048227 -0.002829
3.76538 6.71344 13.28027 -0.056674 -0.059869 0.006818
1.61609 7.42942 2.49391 0.004123 0.005942 0.027354
1.40408 7.58213 9.65039 -0.057524 0.127165 -0.022222
4.11017 9.66701 6.28089 0.020582 -0.020422 0.031437
3.66821 9.20673 13.84530 -0.020097 0.006131 -0.004776
4.64460 7.88531 4.34328 0.010753 0.003845 0.038854
4.28641 8.47814 11.32577 0.168269 -0.081591 0.019104
2.27596 9.10900 4.49739 -0.010298 0.024713 0.040733
1.83490 8.36120 12.16340 -0.009067 0.000807 0.023156
2.70045 5.62431 8.39224 0.067925 0.017014 -0.066950
0.28041 6.25708 7.65577 -0.017338 0.059745 -0.080932
8.98256 5.22418 15.92420 0.025830 -0.102752 0.013400
5.43753 9.62382 2.44379 0.011229 -0.012677 0.018469
5.60880 0.78033 10.33861 0.069954 -0.061108 0.259679
7.96584 1.89758 6.00423 -0.024989 0.020174 0.048003
7.65844 1.96363 13.03058 -0.001478 -0.000878 0.002496
6.33914 2.30596 2.53196 -0.011576 0.025668 0.011454
6.42018 3.16217 9.60558 0.084800 -0.052331 0.207062
8.56655 4.33340 6.63840 -0.012035 -0.087290 -0.027497
9.01640 4.17021 13.72237 0.025066 -0.005621 0.004616
9.50238 3.20729 4.35038 0.047557 -0.033680 0.008829
9.22310 3.17975 11.40751 1.103527 -0.321071 -1.748219
6.98005 3.94776 4.55312 -0.039834 0.011490 0.020528
6.88356 4.24478 12.04874 0.019992 -0.009249 0.011883
7.39455 0.94838 8.42524 -0.094789 0.025945 0.090348
6.50679 0.94039 15.22660 0.039195 -0.029943 -0.012622
4.95317 1.81032 7.91203 0.081466 0.016757 0.099270
3.83043 1.46537 15.49036 -0.079154 -0.001384 -0.002102
5.40081 4.76328 2.47208 -0.006884 -0.004443 -0.003229
5.72889 5.64051 10.25825 -0.198884 0.061702 -0.331531
8.05086 6.77733 5.88571 -0.033704 0.038712 0.011642
8.23221 7.00048 13.70285 0.035192 0.050268 -0.122972
6.37924 7.16884 2.51406 0.011121 0.019398 0.019444
6.31915 8.09314 9.62248 -0.007486 0.132455 -0.035626
8.66875 9.20291 6.59193 0.011878 -0.018155 0.029028
8.65293 9.53951 13.90383 0.012139 -0.019337 -0.021090
9.59971 8.13111 4.27945 0.058966 -0.028037 0.026646
9.12757 8.07245 11.38136 -0.632157 0.489988 1.565941
7.08244 8.86113 4.48485 -0.048485 0.037978 0.007071
6.76155 8.82840 12.16247 -0.021768 -0.012162 -0.021026
7.56425 6.05952 8.42406 -0.027287 -0.005518 0.005074
6.56071 5.60122 15.10799 0.010666 -0.003790 -0.109898
5.06937 6.63853 7.82524 0.015889 0.022669 -0.037416
4.12855 5.70509 15.92042 -0.046330 0.004080 -0.073818
5.57137 3.33824 16.14491 0.023335 0.070046 -0.063179
5.25535 2.53752 13.58247 -0.069095 -0.011075 -0.078004
8.05957 7.55440 16.35126 -0.044572 -0.032284 -0.005920
1.19214 3.56299 15.77540 0.024760 0.021041 0.002239
1.76296 6.30236 14.84114 0.038555 -0.077873 0.037561
6.06266 5.31169 17.76673 -0.102126 0.107633 -0.097764
3.73692 6.62643 18.65251 -0.598383 0.334002 -0.159144
1.00570 1.09031 2.51267 0.003471 -0.016319 -0.014613
1.94674 2.90037 1.69924 0.007710 -0.015666 -0.006780
0.93543 5.96285 2.56643 0.010707 0.011758 -0.013031
2.04724 7.67811 1.65985 0.000557 -0.016865 0.000156
5.77267 0.81621 2.53088 0.003031 -0.015545 -0.029071
6.71537 2.57148 1.67677 0.000274 -0.012415 0.001562
5.77530 5.68547 2.53725 0.013556 0.018789 -0.012534
6.76885 7.42156 1.66092 0.003790 -0.019704 0.002360
6.00515 2.18363 13.05456 0.018653 -0.026832 -0.042361
0.77795 0.12014 14.50928 0.002314 0.000654 0.002141
7.48415 8.33317 16.27201 -0.004393 -0.036318 -0.020957
1.46581 2.62483 15.82850 0.013321 -0.019339 0.001679
1.28153 5.93518 15.60574 0.099897 0.031109 0.033473
7.01674 5.23290 17.94522 -0.120005 0.053013 0.017333
4.58196 6.16519 18.73922 0.416893 -0.161556 0.108834
3.60134 6.62378 17.68092 -0.039631 0.024260 0.339587
-----------------------------------------------------------------------------------
total drift: 0.051089 0.086555 0.021493
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1146192285 eV
energy without entropy= -847.1262150770 energy(sigma->0) = -847.11848451
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.471 1.999
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.963 0.486 2.071
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.512 2.114
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 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.947 0.471 2.037
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 0.901 0.440 1.943
29 0.624 0.958 0.476 2.058
30 0.629 0.980 0.497 2.105
31 0.624 0.969 0.489 2.083
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 4.220
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 1.236 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 3.005 0.006 4.249
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 2.960 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 2.987 0.006 4.227
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 4.237
56 1.235 2.991 0.006 4.231
57 1.233 2.997 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.232 2.991 0.005 4.228
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 4.241
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 2.970 0.008 4.222
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 4.189
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 2.986 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.238 2.969 0.006 4.213
95 1.233 2.991 0.005 4.229
96 1.244 2.987 0.010 4.241
97 1.243 2.956 0.011 4.210
98 1.245 2.960 0.011 4.215
99 1.243 2.961 0.010 4.214
100 1.239 2.964 0.010 4.214
101 1.249 2.940 0.015 4.204
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 0.151 0.006 0.000 0.157
116 0.158 0.006 0.000 0.164
117 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 108.13 239.33 16.12 363.58
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1074.124
User time (sec): 887.283
System time (sec): 186.841
Elapsed time (sec): 1075.438
Maximum memory used (kb): 945000.
Average memory used (kb): N/A
Minor page faults: 303453
Major page faults: 0
Voluntary context switches: 23436