./iterations/neb0_image02_iter9_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 2025.06.30 22:13:00
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 0.303 0.088 0.609- 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 1.59 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 1.63 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 0.329 0.590 0.618- 39 1.62 51 1.65 99 1.65 94 1.70
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 1.63
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.839 0.539- 51 1.62 57 1.62 55 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 0.814 0.121 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 0.352 0.536- 72 1.58 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 0.818 0.656 0.650- 92 1.62 97 1.63 82 1.66 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 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.855 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.216 0.648- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.563 0.514 0.695- 94 1.62 92 1.63 95 1.67 100 1.73
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 0.299 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 0.359 0.436 0.595- 10 1.62 7 1.63
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 1.59 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.069 0.638- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.229 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 0.379 0.688 0.564- 14 1.62 10 1.65
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 0.377 0.945 0.591- 3 1.62 14 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.863 0.519- 12 1.63 14 1.63
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 0.919 0.535 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 0.785 0.201 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 0.924 0.427 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 1.58 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.435 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.651- 17 1.65 30 1.66
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.394 0.152 0.662- 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 0.840 0.717 0.585- 28 1.64 24 1.66
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 0.887 0.978 0.594- 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 1.68
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.693 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.669 0.581 0.648- 24 1.62 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.420 0.590 0.680- 31 1.62 10 1.70
95 0.570 0.343 0.691- 30 1.61 31 1.67
96 0.540 0.264 0.581- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.63
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.170 0.643 0.629- 114 0.98 10 1.65
100 0.631 0.532 0.762- 115 1.01 31 1.73
101 0.373 0.685 0.792- 117 0.93 116 1.08
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 0.615 0.225 0.558- 96 0.98
111 0.082 0.012 0.620- 45 0.98
112 0.767 0.855 0.694- 97 0.97
113 0.150 0.271 0.676- 98 0.98
114 0.127 0.610 0.664- 99 0.98
115 0.732 0.534 0.772- 100 1.01
116 0.467 0.632 0.802- 101 1.08
117 0.349 0.694 0.754- 101 0.93
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
0.302919120 0.088002150 0.608763030
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.344942100 0.345256280 0.536162030
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.328987910 0.590011890 0.617790680
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.345799560 0.839155870 0.539080810
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814300330 0.121023070 0.616737570
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838818050 0.352477550 0.535862780
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.817653450 0.655708830 0.650331410
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841625310 0.855069720 0.544507600
0.965098080 0.385952930 0.651072730
0.543428690 0.215577190 0.648393110
0.563134870 0.513623920 0.694528890
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.298975810 0.186212710 0.552022190
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.358968400 0.436110510 0.594526760
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198750090 0.407115690 0.513181410
0.267386660 0.070075480 0.356091680
0.152149860 0.068883870 0.637798690
0.014060210 0.144516440 0.335923740
0.897354410 0.229113660 0.658527480
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.378802000 0.687581510 0.564159820
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.377103360 0.944829370 0.591187820
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.186943110 0.862923350 0.519444840
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.918816190 0.535170990 0.679521720
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785241620 0.200509210 0.556135600
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924121470 0.426971230 0.585770060
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706075350 0.435096150 0.514391250
0.758857240 0.097326340 0.359627710
0.667885070 0.098841570 0.650626910
0.508313220 0.185781620 0.337721450
0.393501620 0.151961540 0.661787700
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.839523980 0.717371860 0.585067820
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.886859340 0.977607470 0.593665090
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693316110 0.905718500 0.519077010
0.776272950 0.621851440 0.359577360
0.669405040 0.580525590 0.648300320
0.520238550 0.681272050 0.334016810
0.420453920 0.589949180 0.679598800
0.569949630 0.342883820 0.690960740
0.539868920 0.264035340 0.580905680
0.827554760 0.777122030 0.698260880
0.120931260 0.366889020 0.674116820
0.170450870 0.642947840 0.628885070
0.631176340 0.531524800 0.762173430
0.373109550 0.685319470 0.792282980
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
0.615002360 0.224662020 0.558219790
0.082050320 0.012093820 0.619550720
0.766616240 0.855460470 0.694285090
0.149953900 0.270869260 0.676104450
0.126879650 0.610335100 0.663981660
0.732319540 0.533530950 0.771902920
0.466703590 0.631577130 0.802236900
0.348778790 0.694150850 0.754076830
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
0.30291912 0.08800215 0.60876303
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34494210 0.34525628 0.53616203
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.32898791 0.59001189 0.61779068
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34579956 0.83915587 0.53908081
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81430033 0.12102307 0.61673757
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83881805 0.35247755 0.53586278
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81765345 0.65570883 0.65033141
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84162531 0.85506972 0.54450760
0.96509808 0.38595293 0.65107273
0.54342869 0.21557719 0.64839311
0.56313487 0.51362392 0.69452889
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29897581 0.18621271 0.55202219
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35896840 0.43611051 0.59452676
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19875009 0.40711569 0.51318141
0.26738666 0.07007548 0.35609168
0.15214986 0.06888387 0.63779869
0.01406021 0.14451644 0.33592374
0.89735441 0.22911366 0.65852748
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.37880200 0.68758151 0.56415982
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37710336 0.94482937 0.59118782
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18694311 0.86292335 0.51944484
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91881619 0.53517099 0.67952172
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78524162 0.20050921 0.55613560
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92412147 0.42697123 0.58577006
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70607535 0.43509615 0.51439125
0.75885724 0.09732634 0.35962771
0.66788507 0.09884157 0.65062691
0.50831322 0.18578162 0.33772145
0.39350162 0.15196154 0.66178770
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.83952398 0.71737186 0.58506782
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88685934 0.97760747 0.59366509
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69331611 0.90571850 0.51907701
0.77627295 0.62185144 0.35957736
0.66940504 0.58052559 0.64830032
0.52023855 0.68127205 0.33401681
0.42045392 0.58994918 0.67959880
0.56994963 0.34288382 0.69096074
0.53986892 0.26403534 0.58090568
0.82755476 0.77712203 0.69826088
0.12093126 0.36688902 0.67411682
0.17045087 0.64294784 0.62888507
0.63117634 0.53152480 0.76217343
0.37310955 0.68531947 0.79228298
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
0.61500236 0.22466202 0.55821979
0.08205032 0.01209382 0.61955072
0.76661624 0.85546047 0.69428509
0.14995390 0.27086926 0.67610445
0.12687965 0.61033510 0.66398166
0.73231954 0.53353095 0.77190292
0.46670359 0.63157713 0.80223690
0.34877879 0.69415085 0.75407683
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.95174084 0.85752111 14.26190546
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36122620 3.36428767 12.56103247
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.20576347 5.74926466 14.47340236
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.36958157 8.17700333 12.62941271
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93480299 1.17928752 14.44873043
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17371150 3.43465404 12.55402173
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.96747687 6.38943667 15.23575617
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20106634 8.33207297 12.75654981
9.40422452 3.76084885 15.25312358
5.29534305 2.10065312 15.19034630
5.48736638 5.00491584 16.27120059
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91331596 1.81451623 12.93259922
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.49790296 4.24960036 13.92838268
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93668448 3.96706556 12.02264986
2.60550118 0.68283790 8.34240193
1.48259692 0.67122647 14.94214361
0.13700719 1.40821444 7.86991389
8.74410852 2.23255682 15.42777107
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.69116790 6.70001426 13.21695573
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67461581 9.20671973 13.85015907
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82163349 8.40860126 12.16938749
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.95323898 5.21487738 15.91961741
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65164562 1.95382591 13.02896687
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00493532 4.16054430 13.72323352
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88022415 4.23971612 12.05099360
7.39454778 0.94837900 8.42524291
6.50808585 0.96314389 15.24267905
4.95316668 1.81031556 7.91203006
3.83440571 1.48076187 15.50415046
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.18059031 6.99030096 13.70678167
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64184120 9.52612002 13.90819576
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75589404 8.82561089 12.16077009
7.56425203 6.05951942 8.42406333
6.52289692 5.65682712 15.18817244
5.06937091 6.63853286 7.82523894
4.09703754 5.74865359 15.92142321
5.55377158 3.34116966 16.18760711
5.26065551 2.57284484 13.60927238
8.06395840 7.57252574 16.35863245
1.17839290 3.57508402 15.79299314
1.66092782 6.26508950 14.73331818
6.15038423 5.17934774 17.85595522
3.63569885 6.67797222 18.56135212
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
5.99277980 2.18917861 13.07779461
0.79952457 0.11784605 14.51463601
7.47015396 8.33588057 16.26548892
1.46119879 2.63943675 15.83955870
1.23635591 5.94730052 15.55554986
7.13595594 5.19889631 18.08389460
4.54770913 6.15428966 18.79454938
3.39861214 6.76402801 17.66627067
--------------------------------------------------------------------------------------------------------
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 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. 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 1349
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) : 0.4227030E+04 (-0.2385845E+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 = 45865.39674772
-Hartree energ DENC = -75978.92679567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.40300883
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02474804
eigenvalues EBANDS = -1931.87835616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.02977308 eV
energy without entropy = 4227.05452112 energy(sigma->0) = 4227.03802243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4656694E+04 (-0.4556433E+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 = 45865.39674772
-Hartree energ DENC = -75978.92679567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.40300883
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01466659
eigenvalues EBANDS = -6588.61136237
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.66381850 eV
energy without entropy = -429.67848509 energy(sigma->0) = -429.66870736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128892E+03 (-0.5106719E+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 = 45865.39674772
-Hartree energ DENC = -75978.92679567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.40300883
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01525331
eigenvalues EBANDS = -7101.50117627
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.55304568 eV
energy without entropy = -942.56829899 energy(sigma->0) = -942.55813012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1226115E+02 (-0.1221536E+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 = 45865.39674772
-Hartree energ DENC = -75978.92679567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.40300883
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01534547
eigenvalues EBANDS = -7113.76241490
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.81419215 eV
energy without entropy = -954.82953762 energy(sigma->0) = -954.81930730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4044226E+00 (-0.4038871E+00)
number of electron 559.9999648 magnetization
augmentation part 51.8831344 magnetization
Broyden mixing:
rms(total) = 0.81173E+01 rms(broyden)= 0.81117E+01
rms(prec ) = 0.84296E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45865.39674772
-Hartree energ DENC = -75978.92679567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.40300883
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01526592
eigenvalues EBANDS = -7114.16675798
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.21861478 eV
energy without entropy = -955.23388070 energy(sigma->0) = -955.22370342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081495E+03 (-0.4716936E+02)
number of electron 559.9999706 magnetization
augmentation part 42.2251687 magnetization
Broyden mixing:
rms(total) = 0.37587E+01 rms(broyden)= 0.37564E+01
rms(prec ) = 0.37914E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
1.1327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45865.39674772
-Hartree energ DENC = -77283.73863678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.34788391
PAW double counting = 45858.58831868 -45461.94613898
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5761.44607702
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06913566 eV
energy without entropy = -847.08073149 energy(sigma->0) = -847.07300094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4476030E+00 (-0.1449209E+01)
number of electron 559.9999708 magnetization
augmentation part 41.5537565 magnetization
Broyden mixing:
rms(total) = 0.14621E+01 rms(broyden)= 0.14619E+01
rms(prec ) = 0.14900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
1.2774 1.2774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45865.39674772
-Hartree energ DENC = -77489.22302748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.36717034
PAW double counting = 65409.73522564 -65012.74048955
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5566.88592621
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62153271 eV
energy without entropy = -846.63312855 energy(sigma->0) = -846.62539799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3258752E+00 (-0.9840284E-01)
number of electron 559.9999708 magnetization
augmentation part 41.7648770 magnetization
Broyden mixing:
rms(total) = 0.59468E+00 rms(broyden)= 0.59466E+00
rms(prec ) = 0.61184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5538
1.0847 1.0847 2.4918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45865.39674772
-Hartree energ DENC = -77584.94470724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.30706727
PAW double counting = 75401.10959714 -75004.17977951
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5474.71334974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29565753 eV
energy without entropy = -846.30725338 energy(sigma->0) = -846.29952282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3829767E-01 (-0.4123557E-01)
number of electron 559.9999708 magnetization
augmentation part 41.6896259 magnetization
Broyden mixing:
rms(total) = 0.85625E-01 rms(broyden)= 0.85580E-01
rms(prec ) = 0.95896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
2.5248 1.3531 1.0306 1.0306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45865.39674772
-Hartree energ DENC = -77707.56813686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.17262487
PAW double counting = 83190.21369342 -82793.85307293
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5357.34798292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25735986 eV
energy without entropy = -846.26895571 energy(sigma->0) = -846.26122514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.7163617E-02 (-0.6589955E-02)
number of electron 559.9999708 magnetization
augmentation part 41.6497360 magnetization
Broyden mixing:
rms(total) = 0.60142E-01 rms(broyden)= 0.60115E-01
rms(prec ) = 0.68105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3790
2.5587 1.6010 1.0112 1.0112 0.7131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45865.39674772
-Hartree energ DENC = -77730.10246076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.73280344
PAW double counting = 82832.95919473 -82436.56598273
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5335.41359271
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26452348 eV
energy without entropy = -846.27611933 energy(sigma->0) = -846.26838876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2758719E-03 (-0.6386778E-03)
number of electron 559.9999708 magnetization
augmentation part 41.6619430 magnetization
Broyden mixing:
rms(total) = 0.33139E-01 rms(broyden)= 0.33136E-01
rms(prec ) = 0.41780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
2.5132 2.2749 1.0272 1.0272 1.0103 1.0103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45865.39674772
-Hartree energ DENC = -77741.17223995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84683516
PAW double counting = 82606.56134912 -82210.08590720
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5324.54035104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26479935 eV
energy without entropy = -846.27639520 energy(sigma->0) = -846.26866463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1578419E-02 (-0.6405377E-03)
number of electron 559.9999708 magnetization
augmentation part 41.6618688 magnetization
Broyden mixing:
rms(total) = 0.11288E-01 rms(broyden)= 0.11277E-01
rms(prec ) = 0.20326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5063
2.9578 2.5183 1.1484 1.1484 0.9252 0.9230 0.9230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45865.39674772
-Hartree energ DENC = -77758.29432804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99753405
PAW double counting = 82262.80379144 -81866.25909093
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5307.63979886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26637777 eV
energy without entropy = -846.27797362 energy(sigma->0) = -846.27024305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.3272556E-02 (-0.4194422E-03)
number of electron 559.9999708 magnetization
augmentation part 41.6667395 magnetization
Broyden mixing:
rms(total) = 0.13008E-01 rms(broyden)= 0.13002E-01
rms(prec ) = 0.17115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4956
3.0917 2.5409 1.1179 1.1179 1.1588 1.1588 0.8895 0.8895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45865.39674772
-Hartree energ DENC = -77770.78415909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06936248
PAW double counting = 82167.15693696 -81770.56668470
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5295.27062052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26965033 eV
energy without entropy = -846.28124617 energy(sigma->0) = -846.27351561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3738901E-02 (-0.2437210E-03)
number of electron 559.9999708 magnetization
augmentation part 41.6654667 magnetization
Broyden mixing:
rms(total) = 0.89033E-02 rms(broyden)= 0.88956E-02
rms(prec ) = 0.11823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5907
3.4431 2.4588 2.1359 1.1491 1.1491 1.0430 0.9248 1.0064 1.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45865.39674772
-Hartree energ DENC = -77778.02171414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09659969
PAW double counting = 82217.33439176 -81820.74732915
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5288.06085194
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27338923 eV
energy without entropy = -846.28498507 energy(sigma->0) = -846.27725451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4585474E-02 (-0.1133120E-03)
number of electron 559.9999708 magnetization
augmentation part 41.6639415 magnetization
Broyden mixing:
rms(total) = 0.35353E-02 rms(broyden)= 0.35293E-02
rms(prec ) = 0.53100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7203
4.8520 2.7780 2.4816 1.0732 1.0732 1.0945 1.0945 0.8896 0.9333 0.9333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45865.39674772
-Hartree energ DENC = -77786.63532447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13111922
PAW double counting = 82305.91717223 -81909.33561324
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.48084299
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27797470 eV
energy without entropy = -846.28957055 energy(sigma->0) = -846.28183998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2167387E-02 (-0.4102355E-04)
number of electron 559.9999708 magnetization
augmentation part 41.6627053 magnetization
Broyden mixing:
rms(total) = 0.36131E-02 rms(broyden)= 0.36118E-02
rms(prec ) = 0.42376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7209
5.3465 2.8193 2.4652 1.0452 1.0452 1.2889 1.0103 1.0103 1.0868 0.9620
0.8499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45865.39674772
-Hartree energ DENC = -77790.87359484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13680061
PAW double counting = 82322.60176218 -81926.02512766
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.24549694
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28014209 eV
energy without entropy = -846.29173794 energy(sigma->0) = -846.28400737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.9516557E-03 (-0.2061961E-04)
number of electron 559.9999708 magnetization
augmentation part 41.6627807 magnetization
Broyden mixing:
rms(total) = 0.25418E-02 rms(broyden)= 0.25401E-02
rms(prec ) = 0.29865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7113
5.6129 2.8095 2.4510 1.3558 1.2360 1.2360 1.0354 1.0354 0.8914 0.8914
0.9902 0.9902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45865.39674772
-Hartree energ DENC = -77791.87259115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13256100
PAW double counting = 82306.88706639 -81910.31113427
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5274.24251027
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28109374 eV
energy without entropy = -846.29268959 energy(sigma->0) = -846.28495903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.6416317E-03 (-0.3045676E-05)
number of electron 559.9999708 magnetization
augmentation part 41.6630987 magnetization
Broyden mixing:
rms(total) = 0.12193E-02 rms(broyden)= 0.12190E-02
rms(prec ) = 0.15965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8646
6.9183 3.1776 2.5477 2.4319 0.9717 0.9717 1.1575 1.1575 0.8721 1.0419
1.0419 0.9753 0.9753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45865.39674772
-Hartree energ DENC = -77792.51403593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12927027
PAW double counting = 82296.99421966 -81900.41850014
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5273.59820378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28173538 eV
energy without entropy = -846.29333122 energy(sigma->0) = -846.28560066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5136802E-03 (-0.3850610E-05)
number of electron 559.9999708 magnetization
augmentation part 41.6633755 magnetization
Broyden mixing:
rms(total) = 0.62437E-03 rms(broyden)= 0.62350E-03
rms(prec ) = 0.78342E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8616
7.1346 3.4053 2.5995 2.4649 0.9800 0.9800 1.2316 1.2316 1.0284 1.0284
1.0965 1.0965 0.8924 0.8924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45865.39674772
-Hartree energ DENC = -77793.20939239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12674152
PAW double counting = 82291.81823615 -81895.24325412
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5272.90009477
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28224906 eV
energy without entropy = -846.29384490 energy(sigma->0) = -846.28611434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.1041636E-03 (-0.2778527E-05)
number of electron 559.9999708 magnetization
augmentation part 41.6631703 magnetization
Broyden mixing:
rms(total) = 0.61890E-03 rms(broyden)= 0.61792E-03
rms(prec ) = 0.69335E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8258
7.3867 3.5567 2.8047 2.4699 0.9736 0.9736 1.2180 1.2180 1.2333 0.9509
0.9509 1.0803 0.9834 0.8087 0.7785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45865.39674772
-Hartree energ DENC = -77793.34329114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12887168
PAW double counting = 82293.08040164 -81896.50507717
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5272.76877278
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28235322 eV
energy without entropy = -846.29394907 energy(sigma->0) = -846.28621850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3458682E-04 (-0.3659113E-06)
number of electron 559.9999708 magnetization
augmentation part 41.6633041 magnetization
Broyden mixing:
rms(total) = 0.56144E-03 rms(broyden)= 0.56141E-03
rms(prec ) = 0.60603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8073
7.3410 3.6746 2.7818 2.4437 1.6274 1.2024 1.2024 1.0339 1.0339 0.8764
0.9300 0.9300 0.9844 0.9844 0.9354 0.9354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45865.39674772
-Hartree energ DENC = -77793.38193548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12857803
PAW double counting = 82292.14064855 -81895.56431526
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5272.73087819
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28238781 eV
energy without entropy = -846.29398365 energy(sigma->0) = -846.28625309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1701142E-04 (-0.1710707E-06)
number of electron 559.9999708 magnetization
augmentation part 41.6633293 magnetization
Broyden mixing:
rms(total) = 0.28260E-03 rms(broyden)= 0.28251E-03
rms(prec ) = 0.31796E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9012
7.6742 4.6241 2.9323 2.5073 2.2583 0.9851 0.9851 1.0364 1.0364 1.2165
1.2165 1.1095 1.0164 1.0164 0.9785 0.8639 0.8639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45865.39674772
-Hartree energ DENC = -77793.40627907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12904338
PAW double counting = 82293.95474471 -81897.37804883
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5272.70737956
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28240482 eV
energy without entropy = -846.29400067 energy(sigma->0) = -846.28627010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1209243E-04 (-0.1702902E-06)
number of electron 559.9999708 magnetization
augmentation part 41.6632797 magnetization
Broyden mixing:
rms(total) = 0.87666E-04 rms(broyden)= 0.87435E-04
rms(prec ) = 0.11092E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8999
7.9455 4.7561 2.8745 2.4904 2.4253 1.4907 1.0746 1.0746 0.9841 0.9841
1.1847 1.1847 1.0351 1.0351 0.9131 0.9131 0.8741 0.9583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45865.39674772
-Hartree energ DENC = -77793.47529886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13008369
PAW double counting = 82294.51476472 -81897.93780484
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5272.63967618
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28241691 eV
energy without entropy = -846.29401276 energy(sigma->0) = -846.28628219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1800378E-05 (-0.5575332E-07)
number of electron 559.9999708 magnetization
augmentation part 41.6632797 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45865.39674772
-Hartree energ DENC = -77793.50307872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13019999
PAW double counting = 82294.74147188 -81898.16460766
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5272.61191875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28241871 eV
energy without entropy = -846.29401456 energy(sigma->0) = -846.28628399
--------------------------------------------------------------------------------------------------------
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 -90.3139 2 -90.3070 3 -90.2699 4 -89.9562 5 -90.0748
6 -90.2258 7 -90.4603 8 -90.1930 9 -90.2493 10 -90.5273
11 -89.9279 12 -90.4429 13 -90.2131 14 -90.3899 15 -90.4644
16 -90.2869 17 -91.1650 18 -89.9712 19 -90.4039 20 -90.1968
21 -90.4593 22 -90.2516 23 -90.1793 24 -90.5721 25 -89.9495
26 -90.5927 27 -90.1905 28 -91.1986 29 -90.7617 30 -90.5697
31 -90.7134 32 -75.4415 33 -76.3151 34 -76.1575 35 -76.0480
36 -76.4562 37 -76.1325 38 -76.1498 39 -76.0374 40 -76.0649
41 -76.2599 42 -76.0734 43 -75.7601 44 -76.2041 45 -76.3225
46 -76.2021 47 -76.7038 48 -75.4712 49 -75.9843 50 -76.1093
51 -76.2635 52 -76.4230 53 -76.2282 54 -76.1655 55 -76.2816
56 -76.0524 57 -76.3692 58 -76.0528 59 -76.4081 60 -76.1296
61 -76.0811 62 -76.4472 63 -75.4722 64 -76.5218 65 -76.1385
66 -76.9201 67 -76.5092 68 -76.4384 69 -76.1228 70 -76.5783
71 -76.0751 72 -76.3689 73 -76.0599 74 -76.5475 75 -76.2798
76 -76.7568 77 -76.2980 78 -76.3922 79 -75.4990 80 -76.1214
81 -76.0941 82 -76.4998 83 -76.4922 84 -76.2546 85 -76.1654
86 -76.9302 87 -76.0506 88 -76.5337 89 -76.0420 90 -76.4963
91 -76.1870 92 -76.1867 93 -76.1976 94 -76.5906 95 -76.4305
96 -76.5594 97 -76.2473 98 -76.3983 99 -76.2253 100 -75.8750
101 -74.6394 102 -38.9291 103 -40.6651 104 -38.9655 105 -40.6171
106 -38.9447 107 -40.7135 108 -38.9744 109 -40.6940 110 -40.4911
111 -40.3293 112 -40.5195 113 -40.2855 114 -40.2221 115 -39.8671
116 -37.8953 117 -39.4682
E-fermi : -1.1700 XC(G=0): -6.1541 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8852 2.00000
3 -21.8587 2.00000
4 -21.7103 2.00000
5 -21.6297 2.00000
6 -21.6058 2.00000
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258 -3.0870 2.00000
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260 -3.0618 2.00000
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262 -3.0249 2.00000
263 -3.0075 2.00000
264 -3.0024 2.00000
265 -2.9766 2.00000
266 -2.9623 2.00000
267 -2.8827 2.00000
268 -2.8584 2.00000
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270 -2.8183 2.00000
271 -2.7432 2.00000
272 -2.7217 2.00000
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274 -2.6677 2.00000
275 -2.5642 2.00000
276 -2.5061 2.00000
277 -2.4968 2.00000
278 -2.4536 2.00000
279 -2.4283 2.00000
280 -1.3385 2.00013
281 2.5358 -0.00000
282 3.1313 -0.00000
283 3.5859 -0.00000
284 3.8671 -0.00000
285 4.3692 0.00000
286 4.4605 0.00000
287 4.4918 0.00000
288 4.5717 0.00000
289 4.6022 0.00000
290 4.7736 0.00000
291 4.8377 0.00000
292 4.9039 0.00000
293 5.1595 0.00000
294 5.1917 0.00000
295 5.2306 0.00000
296 5.2876 0.00000
297 5.3441 0.00000
298 5.3608 0.00000
299 5.4035 0.00000
300 5.4616 0.00000
301 5.5734 0.00000
302 5.6297 0.00000
303 5.6840 0.00000
304 5.7428 0.00000
305 5.8497 0.00000
306 5.8687 0.00000
307 5.9538 0.00000
308 5.9945 0.00000
309 6.0295 0.00000
310 6.0869 0.00000
311 6.1878 0.00000
312 6.2147 0.00000
313 6.2371 0.00000
314 6.2673 0.00000
315 6.2926 0.00000
316 6.3318 0.00000
317 6.3594 0.00000
318 6.3938 0.00000
319 6.4082 0.00000
320 6.4398 0.00000
321 6.5101 0.00000
322 6.5386 0.00000
323 6.5625 0.00000
324 6.5919 0.00000
325 6.6311 0.00000
326 6.6466 0.00000
327 6.6667 0.00000
328 6.7328 0.00000
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330 6.7730 0.00000
331 6.8004 0.00000
332 6.8240 0.00000
333 6.8499 0.00000
334 6.8679 0.00000
335 6.8786 0.00000
336 6.9291 0.00000
337 6.9491 0.00000
338 6.9838 0.00000
339 7.0148 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9513 2.00000
3 -21.8080 2.00000
4 -21.7020 2.00000
5 -21.6299 2.00000
6 -21.5943 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
19.211 26.808 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.808 37.414 -0.003 -0.001 -0.001 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.989 -0.000 0.000
-0.000 -0.001 -0.000 4.283 -0.000 -0.000 7.988 -0.000
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-0.004 -0.005 7.989 -0.000 0.000 14.909 -0.001 0.000
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-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.908
total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.200 0.016 0.076 -0.082 -0.008 -0.033
-7.078 3.881 -0.118 -0.011 -0.042 0.047 0.005 0.019
0.200 -0.118 5.979 0.058 -0.119 -1.968 -0.015 0.046
0.016 -0.011 0.058 6.440 0.023 -0.015 -2.147 -0.010
0.076 -0.042 -0.119 0.023 5.976 0.046 -0.010 -1.964
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-0.033 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.666
------------------------ 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 57524.85137 57487.44169-69147.08493 -83.15514 385.49464 -134.91517
Hartree 67459.80820 67184.86409-56851.10288 2.94639 436.36432 -101.01628
E(xc) -2610.27083 -2608.75148 -2610.18068 0.60033 -0.20060 -0.23446
Local ************************118098.49033 85.55977 -844.27842 210.41618
n-local -797.75940 -794.70745 -783.48107 -11.93243 -5.06518 0.16077
augment 335.36333 332.17808 329.74935 1.05820 1.89488 1.54173
Kinetic 10525.69360 10476.33440 10437.13400 14.95061 29.30732 19.18279
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.3524333 -26.1019680 -42.8786887 10.0277426 3.5169594 -4.8644444
in kB -16.8193948 -18.7997242 -30.8830169 7.2223978 2.5330606 -3.5035754
external PRESSURE = -22.1673786 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
-----------------------------------------------------------------------------------------------
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0.899E+02 -.971E+02 -.711E+03 -.108E+03 0.110E+03 0.749E+03 0.207E+02 -.142E+02 -.332E+02 -.558E-03 0.414E-03 0.536E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.666E-05 -.324E-04 -.179E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.513E-05 -.267E-04 -.662E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.166E-04 0.264E-05 -.142E-05
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.853E-05 0.410E-04 -.114E-03
-.145E+02 -.493E+02 0.135E+03 0.167E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.848E-05 -.318E-04 0.148E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.611E-05 -.381E-04 -.246E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.263E-04 -.127E-04 0.240E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.241E-05 0.474E-04 -.622E-04
-.337E+02 0.384E+02 -.271E+02 0.395E+02 -.414E+02 0.226E+02 -.576E+01 0.298E+01 0.441E+01 -.139E-04 -.265E-04 0.466E-04
0.458E+02 0.542E+02 -.963E+02 -.516E+02 -.588E+02 0.929E+02 0.580E+01 0.461E+01 0.336E+01 0.126E-04 -.510E-04 0.831E-04
0.477E+02 -.759E+02 -.145E+03 -.526E+02 0.825E+02 0.145E+03 0.499E+01 -.661E+01 0.532E+00 -.231E-04 -.388E-04 0.105E-03
-.259E+02 0.751E+02 -.163E+03 0.284E+02 -.829E+02 0.163E+03 -.254E+01 0.776E+01 -.510E+00 0.273E-04 -.161E-04 0.179E-03
0.280E+02 -.293E+01 -.203E+03 -.317E+02 0.466E+00 0.209E+03 0.372E+01 0.252E+01 -.680E+01 0.360E-05 0.391E-04 0.216E-03
-.842E+02 -.110E+01 -.160E+03 0.894E+02 0.128E+01 0.161E+03 -.691E+01 -.156E+00 -.189E+01 -.677E-05 0.444E-04 0.632E-04
-.440E+02 0.191E+02 -.134E+03 0.459E+02 -.201E+02 0.133E+03 -.478E+01 0.270E+01 -.162E+01 -.700E-04 0.375E-04 0.573E-04
0.405E+02 -.321E+02 -.552E+02 -.430E+02 0.329E+02 0.437E+02 0.284E+01 -.111E+01 0.918E+01 -.559E-04 0.567E-04 0.132E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.305E+02 0.926E+02 0.391E-12 -.597E-12 0.137E-11 0.136E+03 0.306E+02 -.926E+02 -.729E-03 0.732E-03 0.221E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.007026 0.070670 0.066893
3.64319 1.18663 7.19093 -0.077714 -0.051764 -0.081607
2.95174 0.85752 14.26191 -0.085371 -0.005312 0.011030
0.98016 3.85214 3.50165 -0.003690 -0.025623 -0.033693
0.91191 3.70066 10.83196 -0.162581 0.505031 -0.664746
3.42637 3.59238 5.35134 -0.006550 0.013333 -0.087551
3.36123 3.36429 12.56103 0.059266 -0.095825 -0.131603
1.25716 6.12920 8.94385 -0.110698 -0.238638 0.225002
3.70061 6.06168 7.17946 -0.039213 -0.001342 0.035197
3.20576 5.74926 14.47340 0.095211 0.011625 0.025487
1.10768 8.70983 3.42919 -0.003712 -0.005144 -0.044534
0.86185 8.51466 10.85531 0.265153 -0.148713 -0.111886
3.50580 8.47334 5.34819 -0.025139 -0.026464 -0.091118
3.36958 8.17700 12.62941 0.048468 -0.021137 -0.032034
6.08976 1.66641 9.05526 0.032404 -0.048878 -0.229061
8.47391 0.94253 7.21552 0.075043 -0.035429 -0.113864
7.93480 1.17929 14.44873 0.039108 0.046988 0.037876
5.81565 3.57445 3.47499 0.050354 -0.009783 -0.018823
5.84833 4.11701 10.79491 -0.257960 0.854135 -0.197177
8.25403 3.36542 5.37144 0.011277 0.061558 -0.093803
8.17371 3.43465 12.55402 0.001302 -0.004430 -0.007311
6.16166 6.59339 9.01815 -0.053990 -0.084562 0.101620
8.53625 5.87040 7.14229 0.059358 0.020388 0.016657
7.96748 6.38944 15.23576 -0.011678 -0.117891 0.074929
5.88685 8.45173 3.45303 0.041252 0.002916 -0.006050
5.75108 8.99104 10.84739 0.373151 -0.641302 0.550901
8.35242 8.26439 5.29994 0.008857 0.012935 -0.116319
8.20107 8.33207 12.75655 0.045898 0.005813 0.014082
9.40422 3.76085 15.25312 -0.122392 0.032317 0.053556
5.29534 2.10065 15.19035 0.081948 0.067414 0.080524
5.48737 5.00492 16.27120 2.521375 -0.818351 1.686535
0.69799 0.14651 2.41642 -0.012618 -0.017522 0.022658
0.79461 0.27824 10.26788 -0.111611 0.003045 -0.060331
2.93808 2.34424 6.28344 0.006099 0.006251 0.037562
2.91332 1.81452 12.93260 0.001382 -0.017858 -0.019859
1.50512 2.61629 2.51596 0.002553 0.038810 0.012924
1.52236 2.69321 9.71735 -0.021345 -0.163510 -0.065529
4.07524 4.76882 6.27120 0.020622 -0.068633 -0.005143
3.49790 4.24960 13.92838 0.033957 0.217229 0.293250
4.53334 3.00847 4.30796 0.031430 -0.021129 0.013115
4.37021 3.65170 11.25589 -0.547183 -0.684345 1.225216
2.17067 4.24195 4.54961 -0.037694 0.020474 0.021342
1.93668 3.96707 12.02265 0.065765 0.012287 0.052681
2.60550 0.68284 8.34240 0.025805 -0.005483 -0.013125
1.48260 0.67123 14.94214 -0.014218 -0.007120 -0.024041
0.13701 1.40821 7.86991 -0.035364 0.027154 -0.023866
8.74411 2.23256 15.42777 -0.002021 0.005891 -0.029414
0.49536 5.06854 2.56549 -0.006084 -0.017367 0.024948
0.69133 5.13438 10.09884 -0.285168 0.178164 -0.485025
3.00486 7.23003 6.27931 -0.013727 0.048669 -0.004844
3.69117 6.70001 13.21696 0.061708 -0.119973 0.420726
1.61609 7.42942 2.49391 0.004671 0.004049 0.023667
1.40408 7.58213 9.65039 -0.027118 0.136975 0.053228
4.11017 9.66701 6.28089 0.019800 -0.024136 0.026439
3.67462 9.20672 13.85016 0.016001 -0.021841 -0.001315
4.64460 7.88531 4.34328 0.011638 0.003183 0.034899
4.28641 8.47814 11.32577 0.132129 -0.008792 -0.050398
2.27596 9.10900 4.49739 -0.012476 0.023985 0.036802
1.82163 8.40860 12.16939 0.067237 -0.027628 0.050906
2.70045 5.62431 8.39224 0.064557 0.020787 -0.066664
0.28041 6.25708 7.65577 -0.011570 0.065278 -0.076378
8.95324 5.21488 15.91962 0.098928 -0.028793 0.031927
5.43753 9.62382 2.44379 0.010152 -0.013110 0.015499
5.60880 0.78033 10.33861 0.064863 -0.055596 0.251514
7.96584 1.89758 6.00423 -0.026659 0.023346 0.042013
7.65165 1.95383 13.02897 0.011109 -0.009191 -0.013418
6.33914 2.30596 2.53196 -0.012337 0.025343 0.009409
6.42018 3.16217 9.60558 0.080135 -0.053082 0.198217
8.56655 4.33340 6.63840 -0.011576 -0.086525 -0.030263
9.00494 4.16054 13.72323 0.056213 0.020274 -0.020229
9.50238 3.20729 4.35038 0.049421 -0.032633 0.004655
9.22310 3.17975 11.40751 1.075699 -0.330755 -1.737322
6.98005 3.94776 4.55312 -0.042612 0.012300 0.016568
6.88022 4.23972 12.05099 0.027577 -0.001680 -0.014203
7.39455 0.94838 8.42524 -0.095235 0.025242 0.084921
6.50809 0.96314 15.24268 0.037444 -0.148482 -0.056516
4.95317 1.81032 7.91203 0.077333 0.016435 0.093615
3.83441 1.48076 15.50415 -0.178507 -0.161897 -0.062156
5.40081 4.76328 2.47208 -0.008221 -0.002355 -0.007163
5.72889 5.64051 10.25825 -0.193780 0.058033 -0.330825
8.05086 6.77733 5.88571 -0.033574 0.039385 0.008536
8.18059 6.99030 13.70678 0.139627 0.081789 -0.116613
6.37924 7.16884 2.51406 0.010454 0.017775 0.015696
6.31915 8.09314 9.62248 -0.017243 0.125142 -0.046264
8.66875 9.20291 6.59193 0.010892 -0.022919 0.022933
8.64184 9.52612 13.90820 0.013681 0.010114 -0.020831
9.59971 8.13111 4.27945 0.060850 -0.028298 0.022440
9.12757 8.07245 11.38136 -0.736272 0.408275 1.670245
7.08244 8.86113 4.48485 -0.051367 0.037421 0.002573
6.75589 8.82561 12.16077 0.007227 -0.000902 -0.010943
7.56425 6.05952 8.42406 -0.024018 -0.006288 -0.000496
6.52290 5.65683 15.18817 -0.363366 -0.137150 -0.278222
5.06937 6.63853 7.82524 0.010660 0.021101 -0.042151
4.09704 5.74865 15.92142 -1.106539 0.152692 -0.625898
5.55377 3.34117 16.18761 -0.244106 0.738280 -0.226651
5.26066 2.57284 13.60927 -0.046521 -0.032315 -0.150178
8.06396 7.57253 16.35863 0.049583 0.068586 0.025960
1.17839 3.57508 15.79299 0.082141 0.008078 -0.016556
1.66093 6.26509 14.73332 0.699530 -0.206292 0.417630
6.15038 5.17935 17.85596 -0.102082 0.434507 -0.698892
3.63570 6.67797 18.56135 2.602706 -1.255901 4.361317
1.00570 1.09031 2.51267 0.002798 -0.016568 -0.014133
1.94674 2.90037 1.69924 0.006941 -0.016193 -0.005722
0.93543 5.96285 2.56643 0.009736 0.011002 -0.012012
2.04724 7.67811 1.65985 -0.000545 -0.016195 0.002140
5.77267 0.81621 2.53088 0.002793 -0.015187 -0.028673
6.71537 2.57148 1.67677 0.000082 -0.012844 0.001715
5.77530 5.68547 2.53725 0.013250 0.018099 -0.011383
6.76885 7.42156 1.66092 0.004042 -0.019396 0.004013
5.99278 2.18918 13.07779 0.036749 -0.005560 -0.064640
0.79952 0.11785 14.51464 -0.011330 0.009165 0.008696
7.47015 8.33588 16.26549 0.010785 0.007825 0.025352
1.46120 2.63944 15.83956 0.019567 -0.025215 0.013072
1.23636 5.94730 15.55555 0.009266 0.059217 -0.057577
7.13596 5.19890 18.08389 -1.781318 0.024664 -0.910497
4.54771 6.15429 18.79455 -2.905766 1.680041 -1.763274
3.39861 6.76403 17.66627 0.317820 -0.324236 -2.320493
-----------------------------------------------------------------------------------
total drift: 0.110853 0.101478 0.031389
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2824187111 eV
energy without entropy= -846.2940145583 energy(sigma->0) = -846.28628399
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.473 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.938 0.462 2.017
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.975 0.508 2.102
14 0.623 0.985 0.516 2.124
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
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 0.620 0.950 0.475 2.044
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.438 1.938
29 0.623 0.959 0.477 2.059
30 0.631 0.985 0.501 2.117
31 0.612 0.926 0.455 1.993
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 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.005 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 1.236 2.983 0.006 4.224
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.952 0.006 4.198
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 2.992 0.007 4.241
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 2.998 0.007 4.246
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 1.240 2.957 0.007 4.204
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.223
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 2.974 0.005 4.208
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 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.237 2.994 0.006 4.237
93 1.231 3.007 0.005 4.242
94 1.237 2.963 0.006 4.206
95 1.236 2.978 0.005 4.219
96 1.244 2.986 0.010 4.241
97 1.244 2.956 0.011 4.211
98 1.245 2.960 0.011 4.215
99 1.247 2.944 0.011 4.202
100 1.232 2.923 0.007 4.162
101 1.239 2.933 0.012 4.184
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.139 0.005 0.000 0.144
116 0.126 0.004 0.000 0.130
117 0.168 0.007 0.001 0.176
--------------------------------------------------
tot 108.08 239.21 16.07 363.36
total amount of memory used by VASP MPI-rank0 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. 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): 1049.107
User time (sec): 850.245
System time (sec): 198.862
Elapsed time (sec): 1050.175
Maximum memory used (kb): 943232.
Average memory used (kb): N/A
Minor page faults: 307191
Major page faults: 0
Voluntary context switches: 22995