./iterations/neb0_image02_iter2_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 19:49:41
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 1.60 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 0.326 0.590 0.617- 39 1.62 99 1.63 51 1.64 94 1.65
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 1.57 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 0.816 0.655 0.650- 92 1.62 97 1.64 82 1.66 62 1.67
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 1.65 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 0.544 0.217 0.649- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.576 0.510 0.699- 100 1.52 95 1.61 92 1.61 94 1.89
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 0.359 0.436 0.595- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.068 0.638- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.898 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 1.64
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 0.377 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- 14 1.63 12 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 0.918 0.535 0.679- 29 1.66 24 1.67
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 0.200 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 0.427 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 1.57 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 1.67
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 1.65 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 0.694 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.668 0.580 0.649- 31 1.61 24 1.62
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.410 0.595 0.678- 10 1.65 31 1.89
95 0.571 0.346 0.691- 31 1.61 30 1.62
96 0.540 0.263 0.581- 110 0.98 30 1.65
97 0.827 0.777 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.170 0.643 0.629- 114 0.97 10 1.63
100 0.631 0.533 0.758- 115 0.91 31 1.52
101 0.382 0.681 0.796- 116 0.88 117 1.20
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 0.224 0.558- 96 0.98
111 0.082 0.012 0.620- 45 0.98
112 0.766 0.855 0.694- 97 0.97
113 0.150 0.271 0.676- 98 0.98
114 0.128 0.610 0.664- 99 0.97
115 0.719 0.535 0.772- 100 0.91
116 0.459 0.638 0.805- 101 0.88
117 0.332 0.702 0.750- 101 1.20
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
0.302904210 0.087954470 0.608739900
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345334610 0.344964630 0.536172070
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.326223870 0.590167550 0.616684860
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346166900 0.838906680 0.539090080
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814417150 0.120991010 0.616765510
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839065140 0.352454100 0.535931710
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.816417090 0.654852580 0.650236110
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841852830 0.854877810 0.544582810
0.964768050 0.385890590 0.651279180
0.543921260 0.217439370 0.648585260
0.576265670 0.509617960 0.698537140
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.298334860 0.186243440 0.552057810
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.359482040 0.436180280 0.594612200
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199212930 0.407196050 0.513112130
0.267386660 0.070075480 0.356091680
0.152368260 0.068371890 0.637810400
0.014060210 0.144516440 0.335923740
0.897631870 0.228744020 0.658524760
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.379138910 0.687933510 0.564271720
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.377367380 0.944926530 0.591176600
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187339540 0.862580860 0.519414570
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.917685200 0.534951890 0.679274150
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785405280 0.200477110 0.556177580
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924789320 0.426783600 0.585840830
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706360800 0.434885160 0.514352310
0.758857240 0.097326340 0.359627710
0.667641180 0.099177400 0.650546370
0.508313220 0.185781620 0.337721450
0.393819760 0.152490320 0.661665540
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.840353230 0.717040590 0.585157540
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.886958380 0.977501890 0.593662890
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693633840 0.905543850 0.519037470
0.776272950 0.621851440 0.359577360
0.667583780 0.580300060 0.649325770
0.520238550 0.681272050 0.334016810
0.409934880 0.594815550 0.677734970
0.570764370 0.345883230 0.690773390
0.539556780 0.262968250 0.580734600
0.827299170 0.776726190 0.698134020
0.120838690 0.367047810 0.674221560
0.169960660 0.642506780 0.629267360
0.631271020 0.533462760 0.758496730
0.382346250 0.681240230 0.796071420
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
0.614857680 0.224204470 0.557980780
0.082079560 0.011708140 0.619627200
0.766374480 0.855088770 0.694167710
0.150114060 0.271116020 0.676312610
0.128117390 0.609922750 0.664437380
0.719483000 0.535073320 0.771717430
0.458920620 0.638005570 0.805378330
0.331593070 0.702423960 0.750301920
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
0.30290421 0.08795447 0.60873990
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34533461 0.34496463 0.53617207
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.32622387 0.59016755 0.61668486
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34616690 0.83890668 0.53909008
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81441715 0.12099101 0.61676551
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83906514 0.35245410 0.53593171
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81641709 0.65485258 0.65023611
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84185283 0.85487781 0.54458281
0.96476805 0.38589059 0.65127918
0.54392126 0.21743937 0.64858526
0.57626567 0.50961796 0.69853714
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29833486 0.18624344 0.55205781
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35948204 0.43618028 0.59461220
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19921293 0.40719605 0.51311213
0.26738666 0.07007548 0.35609168
0.15236826 0.06837189 0.63781040
0.01406021 0.14451644 0.33592374
0.89763187 0.22874402 0.65852476
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.37913891 0.68793351 0.56427172
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37736738 0.94492653 0.59117660
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18733954 0.86258086 0.51941457
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91768520 0.53495189 0.67927415
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78540528 0.20047711 0.55617758
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92478932 0.42678360 0.58584083
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70636080 0.43488516 0.51435231
0.75885724 0.09732634 0.35962771
0.66764118 0.09917740 0.65054637
0.50831322 0.18578162 0.33772145
0.39381976 0.15249032 0.66166554
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84035323 0.71704059 0.58515754
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88695838 0.97750189 0.59366289
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69363384 0.90554385 0.51903747
0.77627295 0.62185144 0.35957736
0.66758378 0.58030006 0.64932577
0.52023855 0.68127205 0.33401681
0.40993488 0.59481555 0.67773497
0.57076437 0.34588323 0.69077339
0.53955678 0.26296825 0.58073460
0.82729917 0.77672619 0.69813402
0.12083869 0.36704781 0.67422156
0.16996066 0.64250678 0.62926736
0.63127102 0.53346276 0.75849673
0.38234625 0.68124023 0.79607142
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
0.61485768 0.22420447 0.55798078
0.08207956 0.01170814 0.61962720
0.76637448 0.85508877 0.69416771
0.15011406 0.27111602 0.67631261
0.12811739 0.60992275 0.66443738
0.71948300 0.53507332 0.77171743
0.45892062 0.63800557 0.80537833
0.33159307 0.70242396 0.75030192
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.95159555 0.85705650 14.26136358
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36505095 3.36144574 12.56126768
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.17882978 5.75078146 14.44749556
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37316105 8.17457514 12.62962989
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93594132 1.17897512 14.44938500
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17611923 3.43442554 12.55563660
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.95542938 6.38109309 15.23352351
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20328337 8.33020294 12.75831181
9.40100860 3.76024139 15.25796022
5.30014281 2.11879880 15.19484792
5.61531709 4.96588048 16.36510458
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.90707034 1.81481568 12.93343371
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50290803 4.25028023 13.93038435
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94119454 3.96784861 12.02102679
2.60550118 0.68283790 8.34240193
1.48472508 0.66623758 14.94241795
0.13700719 1.40821444 7.86991389
8.74681218 2.22895493 15.42770735
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.69445086 6.70344426 13.21957729
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67718851 9.20766648 13.84989621
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82549643 8.40526393 12.16867833
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.94221825 5.21274240 15.91381742
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65324038 1.95351311 13.02995037
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.01144307 4.15871597 13.72489150
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88300567 4.23766016 12.05008133
7.39454778 0.94837900 8.42524291
6.50570930 0.96641632 15.24079218
4.95316668 1.81031556 7.91203006
3.83750576 1.48591447 15.50128854
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.18867079 6.98707296 13.70888360
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64280628 9.52509122 13.90814421
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75899010 8.82390905 12.15984376
7.56425203 6.05951942 8.42406333
6.50514998 5.65462948 15.21219636
5.06937091 6.63853286 7.82523894
3.99453665 5.79607306 15.87775800
5.56171067 3.37039688 16.18321793
5.25761392 2.56244678 13.60526437
8.06146785 7.56866855 16.35566042
1.17749086 3.57663132 15.79544696
1.65615106 6.26079167 14.74227434
6.15130683 5.19823184 17.76981867
3.72570421 6.63822280 18.65010648
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
5.99136999 2.18472010 13.07219516
0.79980950 0.11408786 14.51642776
7.46779817 8.33225860 16.26273898
1.46275944 2.64184126 15.84443541
1.24841685 5.94328245 15.56622632
7.01087259 5.21392565 18.07954900
4.47186938 6.21693044 18.86814579
3.23114898 6.84464384 17.57783329
--------------------------------------------------------------------------------------------------------
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 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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 1343
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) : 0.4231293E+04 (-0.2386520E+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 = 45883.43927150
-Hartree energ DENC = -75985.49226285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66512025
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01529069
eigenvalues EBANDS = -1939.36412028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.29263433 eV
energy without entropy = 4231.30792502 energy(sigma->0) = 4231.29773122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4661063E+04 (-0.4561044E+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 = 45883.43927150
-Hartree energ DENC = -75985.49226285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66512025
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01075613
eigenvalues EBANDS = -6600.45333557
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.77053413 eV
energy without entropy = -429.78129026 energy(sigma->0) = -429.77411951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5120648E+03 (-0.5098255E+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 = 45883.43927150
-Hartree energ DENC = -75985.49226285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66512025
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01163501
eigenvalues EBANDS = -7112.51905625
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.83537594 eV
energy without entropy = -941.84701095 energy(sigma->0) = -941.83925428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1221148E+02 (-0.1216575E+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 = 45883.43927150
-Hartree energ DENC = -75985.49226285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66512025
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01162871
eigenvalues EBANDS = -7124.73053389
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.04685988 eV
energy without entropy = -954.05848859 energy(sigma->0) = -954.05073611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4020583E+00 (-0.4015426E+00)
number of electron 559.9999656 magnetization
augmentation part 51.9499602 magnetization
Broyden mixing:
rms(total) = 0.81522E+01 rms(broyden)= 0.81466E+01
rms(prec ) = 0.84653E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.43927150
-Hartree energ DENC = -75985.49226285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66512025
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01162736
eigenvalues EBANDS = -7125.13259079
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.44891813 eV
energy without entropy = -954.46054548 energy(sigma->0) = -954.45279391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1089489E+03 (-0.4737690E+02)
number of electron 559.9999714 magnetization
augmentation part 42.2780452 magnetization
Broyden mixing:
rms(total) = 0.37790E+01 rms(broyden)= 0.37766E+01
rms(prec ) = 0.38120E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
1.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.43927150
-Hartree energ DENC = -77299.01650885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.85591794
PAW double counting = 45982.52856290 -45586.04261644
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5762.99339059
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.49999673 eV
energy without entropy = -845.51159254 energy(sigma->0) = -845.50386200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5326155E+00 (-0.1444970E+01)
number of electron 559.9999716 magnetization
augmentation part 41.6025441 magnetization
Broyden mixing:
rms(total) = 0.14650E+01 rms(broyden)= 0.14648E+01
rms(prec ) = 0.14935E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.2764 1.2764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.43927150
-Hartree energ DENC = -77510.44203226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.93975765
PAW double counting = 65721.36304830 -65324.59215899
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5562.40403426
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.96738124 eV
energy without entropy = -844.97897708 energy(sigma->0) = -844.97124652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3564274E+00 (-0.9561508E-01)
number of electron 559.9999715 magnetization
augmentation part 41.8069270 magnetization
Broyden mixing:
rms(total) = 0.59880E+00 rms(broyden)= 0.59878E+00
rms(prec ) = 0.61652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5597
1.0862 1.0862 2.5065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.43927150
-Hartree energ DENC = -77611.72927729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.92348399
PAW double counting = 75786.87011200 -75390.19252920
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5464.65078163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.61095379 eV
energy without entropy = -844.62254964 energy(sigma->0) = -844.61481908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.5531999E-01 (-0.4374796E-01)
number of electron 559.9999716 magnetization
augmentation part 41.7364501 magnetization
Broyden mixing:
rms(total) = 0.89175E-01 rms(broyden)= 0.89130E-01
rms(prec ) = 0.10043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4846
2.5208 1.3558 1.0310 1.0310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.43927150
-Hartree energ DENC = -77740.51109341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.81773037
PAW double counting = 83726.16779148 -83330.07262952
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5341.12547106
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55563380 eV
energy without entropy = -844.56722965 energy(sigma->0) = -844.55949908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3698173E-02 (-0.7215200E-02)
number of electron 559.9999716 magnetization
augmentation part 41.6969525 magnetization
Broyden mixing:
rms(total) = 0.59902E-01 rms(broyden)= 0.59874E-01
rms(prec ) = 0.69262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
2.5494 1.6382 1.0228 1.0228 0.6934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.43927150
-Hartree energ DENC = -77763.93412814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33394729
PAW double counting = 83275.58952769 -82879.46039805
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5318.25631911
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55933197 eV
energy without entropy = -844.57092783 energy(sigma->0) = -844.56319726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1886316E-02 (-0.8165452E-03)
number of electron 559.9999716 magnetization
augmentation part 41.7077046 magnetization
Broyden mixing:
rms(total) = 0.32398E-01 rms(broyden)= 0.32394E-01
rms(prec ) = 0.42543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.5210 2.2426 1.0163 1.0163 0.9999 0.9999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.43927150
-Hartree energ DENC = -77776.97715799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46529409
PAW double counting = 83045.72394960 -82649.50853156
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5305.42903814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55744566 eV
energy without entropy = -844.56904151 energy(sigma->0) = -844.56131094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.5748971E-03 (-0.6413612E-03)
number of electron 559.9999716 magnetization
augmentation part 41.7080545 magnetization
Broyden mixing:
rms(total) = 0.11975E-01 rms(broyden)= 0.11965E-01
rms(prec ) = 0.22315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5273
3.0317 2.5149 1.1624 1.1624 0.9059 0.9568 0.9568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.43927150
-Hartree energ DENC = -77795.10910827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61373448
PAW double counting = 82744.18959530 -82347.90648552
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.51264510
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55687076 eV
energy without entropy = -844.56846662 energy(sigma->0) = -844.56073605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2565418E-02 (-0.5306815E-03)
number of electron 559.9999716 magnetization
augmentation part 41.7123517 magnetization
Broyden mixing:
rms(total) = 0.13135E-01 rms(broyden)= 0.13128E-01
rms(prec ) = 0.17581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5283
3.1307 2.5471 1.2944 1.1708 1.1708 1.1176 0.8973 0.8973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.43927150
-Hartree energ DENC = -77811.17731029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70416484
PAW double counting = 82638.00308072 -82241.66888652
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5271.58852328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.55943618 eV
energy without entropy = -844.57103204 energy(sigma->0) = -844.56330147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4386528E-02 (-0.3594298E-03)
number of electron 559.9999716 magnetization
augmentation part 41.7112594 magnetization
Broyden mixing:
rms(total) = 0.86606E-02 rms(broyden)= 0.86490E-02
rms(prec ) = 0.11625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
3.2925 2.5341 1.5819 1.1064 1.1064 1.0691 0.8654 0.9974 0.9974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.43927150
-Hartree energ DENC = -77819.91132151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72882595
PAW double counting = 82706.40902429 -82310.08291538
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5262.87547441
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.56382271 eV
energy without entropy = -844.57541857 energy(sigma->0) = -844.56768799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2998771E-02 (-0.6990772E-04)
number of electron 559.9999716 magnetization
augmentation part 41.7096946 magnetization
Broyden mixing:
rms(total) = 0.40831E-02 rms(broyden)= 0.40793E-02
rms(prec ) = 0.65469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6950
4.5967 2.7452 2.4194 1.1267 1.1267 1.0830 1.0830 0.9350 0.9172 0.9172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.43927150
-Hartree energ DENC = -77825.69967258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75437143
PAW double counting = 82745.47800587 -82349.15596737
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5257.11159718
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.56682148 eV
energy without entropy = -844.57841734 energy(sigma->0) = -844.57068676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3419261E-02 (-0.5613084E-04)
number of electron 559.9999716 magnetization
augmentation part 41.7087223 magnetization
Broyden mixing:
rms(total) = 0.35100E-02 rms(broyden)= 0.35076E-02
rms(prec ) = 0.43064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7330
5.4806 2.8239 2.4880 1.1012 1.1012 1.1601 1.1601 1.0198 1.0198 0.8540
0.8540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.43927150
-Hartree energ DENC = -77832.25120822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76490326
PAW double counting = 82790.93311409 -82394.61663622
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5250.56845200
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.57024074 eV
energy without entropy = -844.58183660 energy(sigma->0) = -844.57410603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1021106E-02 (-0.1954193E-04)
number of electron 559.9999716 magnetization
augmentation part 41.7087643 magnetization
Broyden mixing:
rms(total) = 0.25745E-02 rms(broyden)= 0.25728E-02
rms(prec ) = 0.31124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6905
5.6978 2.8327 2.4625 1.1901 1.1901 1.4441 1.0094 1.0094 1.0527 0.9394
0.7292 0.7292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.43927150
-Hartree energ DENC = -77833.67561036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76394934
PAW double counting = 82790.06001167 -82393.74430413
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5249.14334674
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.57126184 eV
energy without entropy = -844.58285771 energy(sigma->0) = -844.57512713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) :-0.8505461E-03 (-0.4387464E-05)
number of electron 559.9999716 magnetization
augmentation part 41.7090808 magnetization
Broyden mixing:
rms(total) = 0.18122E-02 rms(broyden)= 0.18118E-02
rms(prec ) = 0.21972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7924
6.4212 3.0552 2.4477 2.3755 0.9892 0.9892 1.1393 1.1393 1.0559 1.0559
0.9007 0.9007 0.8312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.43927150
-Hartree energ DENC = -77834.26455294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75935626
PAW double counting = 82773.99092666 -82377.67443457
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5248.55144616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.57211239 eV
energy without entropy = -844.58370826 energy(sigma->0) = -844.57597768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.6863231E-03 (-0.4245930E-05)
number of electron 559.9999716 magnetization
augmentation part 41.7092960 magnetization
Broyden mixing:
rms(total) = 0.89635E-03 rms(broyden)= 0.89574E-03
rms(prec ) = 0.10656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8636
7.3295 3.4727 2.6128 2.4974 1.0696 1.0696 1.1723 1.1723 1.0877 1.0877
0.8468 0.8468 0.9126 0.9126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.43927150
-Hartree energ DENC = -77835.02373339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75758143
PAW double counting = 82768.56668371 -82372.25032099
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5247.79104782
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.57279871 eV
energy without entropy = -844.58439458 energy(sigma->0) = -844.57666400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.1508398E-03 (-0.4709084E-05)
number of electron 559.9999716 magnetization
augmentation part 41.7091784 magnetization
Broyden mixing:
rms(total) = 0.79107E-03 rms(broyden)= 0.78947E-03
rms(prec ) = 0.86740E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8172
7.5376 3.6398 2.7295 2.4784 1.0380 1.0380 1.1988 1.1988 1.1203 1.1203
0.8941 0.8941 0.8494 0.7604 0.7604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.43927150
-Hartree energ DENC = -77835.21960317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75901151
PAW double counting = 82769.11145483 -82372.79502424
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5247.59682684
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.57294955 eV
energy without entropy = -844.58454542 energy(sigma->0) = -844.57681484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3460082E-04 (-0.5819122E-06)
number of electron 559.9999716 magnetization
augmentation part 41.7092477 magnetization
Broyden mixing:
rms(total) = 0.59613E-03 rms(broyden)= 0.59606E-03
rms(prec ) = 0.64773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8053
7.5851 3.7716 2.7630 2.4319 1.4952 1.2253 1.2253 0.9974 0.9974 1.0246
1.0246 0.9191 0.9191 0.8085 0.8481 0.8481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.43927150
-Hartree energ DENC = -77835.25345414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75928063
PAW double counting = 82769.38192777 -82373.06474992
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5247.56402686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.57298415 eV
energy without entropy = -844.58458002 energy(sigma->0) = -844.57684944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2057229E-04 (-0.1968569E-06)
number of electron 559.9999716 magnetization
augmentation part 41.7092730 magnetization
Broyden mixing:
rms(total) = 0.34211E-03 rms(broyden)= 0.34204E-03
rms(prec ) = 0.38288E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8912
7.8434 4.6349 2.9346 2.4952 2.1741 1.0299 1.0299 1.1872 1.1872 1.1021
1.0574 1.0574 0.9145 0.8791 0.8791 0.8725 0.8725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.43927150
-Hartree energ DENC = -77835.27387115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75971221
PAW double counting = 82771.00754859 -82374.69002028
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5247.54441245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.57300473 eV
energy without entropy = -844.58460059 energy(sigma->0) = -844.57687002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1717823E-04 (-0.2965059E-06)
number of electron 559.9999716 magnetization
augmentation part 41.7092350 magnetization
Broyden mixing:
rms(total) = 0.14236E-03 rms(broyden)= 0.14207E-03
rms(prec ) = 0.16381E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8550
7.9107 4.6749 2.8578 2.5373 2.2002 1.3880 1.0402 1.0402 1.1478 1.1478
1.1005 1.1005 0.9327 0.9327 0.9527 0.8176 0.8176 0.7903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.43927150
-Hartree energ DENC = -77835.31889432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76077099
PAW double counting = 82771.72936981 -82375.41144990
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5247.50085684
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.57302190 eV
energy without entropy = -844.58461777 energy(sigma->0) = -844.57688719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1995773E-05 (-0.6523715E-07)
number of electron 559.9999716 magnetization
augmentation part 41.7092350 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45883.43927150
-Hartree energ DENC = -77835.34079870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76094620
PAW double counting = 82771.93733337 -82375.61957814
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5247.47896498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.57302390 eV
energy without entropy = -844.58461977 energy(sigma->0) = -844.57688919
--------------------------------------------------------------------------------------------------------
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 -90.2439 2 -90.2591 3 -90.1738 4 -89.9506 5 -89.9800
6 -90.1991 7 -90.2686 8 -90.1207 9 -90.2001 10 -89.7304
11 -89.9223 12 -90.3525 13 -90.1860 14 -90.1961 15 -90.3993
16 -90.2400 17 -91.1545 18 -89.9676 19 -90.3239 20 -90.1706
21 -90.4050 22 -90.1842 23 -90.1320 24 -90.6185 25 -89.9451
26 -90.5085 27 -90.1646 28 -91.1516 29 -90.7508 30 -90.7018
31 -90.7179 32 -75.4457 33 -76.2361 34 -76.1197 35 -75.9194
36 -76.4621 37 -76.0494 38 -76.1119 39 -75.6592 40 -76.0499
41 -76.1489 42 -76.0564 43 -75.6096 44 -76.1432 45 -76.2538
46 -76.1452 47 -76.7338 48 -75.4748 49 -75.9005 50 -76.0707
51 -75.9665 52 -76.4279 53 -76.1429 54 -76.1280 55 -76.1214
56 -76.0367 57 -76.2472 58 -76.0358 59 -76.2629 60 -76.0658
61 -76.0237 62 -76.5121 63 -75.4775 64 -76.4483 65 -76.1033
66 -76.8812 67 -76.5183 68 -76.3642 69 -76.0839 70 -76.5368
71 -76.0595 72 -76.2963 73 -76.0443 74 -76.4802 75 -76.2224
76 -76.7598 77 -76.2420 78 -76.3408 79 -75.5057 80 -76.0434
81 -76.0592 82 -76.4820 83 -76.5004 84 -76.1780 85 -76.1269
86 -76.8990 87 -76.0352 88 -76.4607 89 -76.0263 90 -76.4162
91 -76.1283 92 -76.3073 93 -76.1404 94 -75.3644 95 -76.7916
96 -76.5221 97 -76.2847 98 -76.3218 99 -75.8729 100 -77.0945
101 -74.5557 102 -38.9342 103 -40.6763 104 -38.9699 105 -40.6267
106 -38.9514 107 -40.7297 108 -38.9819 109 -40.7087 110 -40.4485
111 -40.2673 112 -40.5523 113 -40.2191 114 -40.0522 115 -42.1329
116 -40.4643 117 -37.7445
E-fermi : -1.0706 XC(G=0): -6.1527 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.2218 2.00000
3 -21.8182 2.00000
4 -21.8126 2.00000
5 -21.6269 2.00000
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207 -4.2240 2.00000
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250 -3.2255 2.00000
251 -3.2106 2.00000
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254 -3.1408 2.00000
255 -3.1103 2.00000
256 -3.0946 2.00000
257 -3.0804 2.00000
258 -3.0614 2.00000
259 -3.0481 2.00000
260 -3.0219 2.00000
261 -3.0118 2.00000
262 -2.9808 2.00000
263 -2.9766 2.00000
264 -2.9477 2.00000
265 -2.9371 2.00000
266 -2.8544 2.00000
267 -2.8226 2.00000
268 -2.8065 2.00000
269 -2.7787 2.00000
270 -2.7159 2.00000
271 -2.6675 2.00000
272 -2.6236 2.00000
273 -2.5636 2.00000
274 -2.5399 2.00000
275 -2.4970 2.00000
276 -2.4730 2.00000
277 -2.4232 2.00000
278 -2.3733 2.00000
279 -1.9301 2.00000
280 -1.2390 2.00006
281 2.5493 -0.00000
282 3.1264 -0.00000
283 3.5790 -0.00000
284 3.8766 -0.00000
285 4.3290 0.00000
286 4.4351 0.00000
287 4.4517 0.00000
288 4.5206 0.00000
289 4.5743 0.00000
290 4.6322 0.00000
291 4.8123 0.00000
292 4.8781 0.00000
293 5.1176 0.00000
294 5.1573 0.00000
295 5.2210 0.00000
296 5.2619 0.00000
297 5.3321 0.00000
298 5.3794 0.00000
299 5.4379 0.00000
300 5.4765 0.00000
301 5.5459 0.00000
302 5.5929 0.00000
303 5.6998 0.00000
304 5.7838 0.00000
305 5.8343 0.00000
306 5.8873 0.00000
307 5.9460 0.00000
308 5.9758 0.00000
309 6.0722 0.00000
310 6.1120 0.00000
311 6.2058 0.00000
312 6.2409 0.00000
313 6.2534 0.00000
314 6.3030 0.00000
315 6.3566 0.00000
316 6.3602 0.00000
317 6.3932 0.00000
318 6.4209 0.00000
319 6.4484 0.00000
320 6.4717 0.00000
321 6.5192 0.00000
322 6.5687 0.00000
323 6.6028 0.00000
324 6.6117 0.00000
325 6.6604 0.00000
326 6.6667 0.00000
327 6.7039 0.00000
328 6.7479 0.00000
329 6.7728 0.00000
330 6.8172 0.00000
331 6.8360 0.00000
332 6.8697 0.00000
333 6.8893 0.00000
334 6.9066 0.00000
335 6.9492 0.00000
336 6.9561 0.00000
337 6.9844 0.00000
338 7.0546 0.00000
339 7.0826 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -22.2207 2.00000
3 -21.8793 2.00000
4 -21.7425 2.00000
5 -21.6445 2.00000
6 -21.5523 2.00000
7 -21.5282 2.00000
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336 6.9959 0.00000
337 7.0216 0.00000
338 7.0396 0.00000
339 7.0859 0.00000
--------------------------------------------------------------------------------------------------------
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
19.202 26.796 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.796 37.397 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.986 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.002 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.004 -0.005 7.986 -0.000 0.000 14.904 -0.001 0.000
-0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.903 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.904
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.013 0.075 -0.082 -0.007 -0.033
-7.078 3.882 -0.118 -0.008 -0.042 0.047 0.004 0.019
0.200 -0.118 5.979 0.058 -0.119 -1.968 -0.015 0.046
0.013 -0.008 0.058 6.440 0.022 -0.015 -2.147 -0.010
0.075 -0.042 -0.119 0.022 5.976 0.046 -0.010 -1.965
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-0.033 0.019 0.046 -0.010 -1.965 -0.018 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 57491.23618 57495.54090-69103.52649 -40.86483 395.80296 -133.00510
Hartree 67483.72705 67214.83894-56863.14758 16.46519 435.60827 -106.94057
E(xc) -2610.90882 -2609.51151 -2611.23872 0.49356 -0.26289 -0.18952
Local ************************118062.59640 29.12018 -853.15791 219.13906
n-local -803.71257 -795.04269 -776.42382 -8.25954 -3.83659 0.99722
augment 335.66768 332.26179 329.79966 0.88759 1.85680 1.18388
Kinetic 10533.65214 10478.38684 10439.12761 11.95741 29.03933 15.65388
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.1479991 -22.0284317 -39.2157496 9.7995562 5.0499734 -3.1611467
in kB -11.6304613 -15.8657937 -28.2448157 7.0580484 3.6372011 -2.2767895
external PRESSURE = -18.5803569 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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0.105E+03 -.102E+03 -.662E+03 -.139E+03 0.123E+03 0.679E+03 0.252E+02 -.163E+02 -.213E+02 -.623E-03 0.391E-03 0.112E-02
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.534E+00 -.352E-04 -.118E-03 -.574E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.268E-04 -.965E-05 -.179E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.245E-04 -.605E-04 -.107E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.259E-04 0.885E-04 -.221E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.275E-04 -.115E-03 -.256E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.561E-04 -.298E-04 -.116E-03
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.490E-04 -.841E-04 0.274E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.499E-04 0.105E-03 -.153E-03
-.339E+02 0.381E+02 -.268E+02 0.397E+02 -.410E+02 0.223E+02 -.577E+01 0.294E+01 0.444E+01 0.718E-04 -.802E-04 -.538E-04
0.460E+02 0.540E+02 -.965E+02 -.518E+02 -.586E+02 0.931E+02 0.581E+01 0.460E+01 0.335E+01 0.496E-04 -.339E-04 0.839E-04
0.477E+02 -.762E+02 -.145E+03 -.527E+02 0.828E+02 0.145E+03 0.499E+01 -.662E+01 0.538E+00 -.521E-04 -.310E-04 0.116E-03
-.263E+02 0.752E+02 -.163E+03 0.288E+02 -.830E+02 0.164E+03 -.257E+01 0.774E+01 -.524E+00 0.378E-04 0.735E-04 0.204E-03
0.285E+02 -.240E+01 -.204E+03 -.321E+02 -.204E+00 0.212E+03 0.366E+01 0.259E+01 -.699E+01 0.554E-04 0.622E-04 0.177E-03
-.934E+02 -.178E+01 -.173E+03 0.106E+03 0.218E+01 0.178E+03 -.959E+01 -.212E+00 -.370E+01 -.970E-04 0.469E-04 0.635E-04
-.634E+02 0.298E+02 -.136E+03 0.779E+02 -.380E+02 0.139E+03 -.941E+01 0.526E+01 -.343E+01 -.121E-03 0.485E-04 0.865E-04
0.416E+02 -.340E+02 -.871E+02 -.399E+02 0.331E+02 0.883E+02 0.184E+01 -.823E+00 0.322E+01 -.528E-04 0.564E-04 0.219E-03
-----------------------------------------------------------------------------------------------
-.114E+03 -.355E+02 0.102E+03 0.126E-11 0.384E-12 0.200E-11 0.114E+03 0.356E+02 -.102E+03 -.101E-02 0.172E-02 0.205E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.010802 0.079842 0.106244
3.64319 1.18663 7.19093 -0.078544 -0.051259 -0.042435
2.95160 0.85706 14.26136 0.030370 -0.026254 -0.078829
0.98016 3.85214 3.50165 -0.002994 -0.026010 0.004791
0.91191 3.70066 10.83196 -0.048631 0.526715 -0.570008
3.42637 3.59238 5.35134 -0.005673 0.013600 -0.047450
3.36505 3.36145 12.56127 -0.022700 0.132392 0.150048
1.25716 6.12920 8.94385 -0.108242 -0.231930 0.271341
3.70061 6.06168 7.17946 -0.040163 -0.000200 0.077280
3.17883 5.75078 14.44750 0.754665 -0.176352 0.626520
1.10768 8.70983 3.42919 -0.003106 -0.006077 -0.006649
0.86185 8.51466 10.85531 0.368652 -0.167696 -0.017056
3.50580 8.47334 5.34819 -0.024882 -0.027646 -0.051352
3.37316 8.17458 12.62963 0.031726 -0.094085 0.077635
6.08976 1.66641 9.05526 0.030090 -0.039854 -0.198729
8.47391 0.94253 7.21552 0.080685 -0.031297 -0.077140
7.93594 1.17898 14.44939 0.006579 -0.036626 -0.077464
5.81565 3.57445 3.47499 0.048809 -0.009601 0.023288
5.84833 4.11701 10.79491 -0.293367 0.849342 -0.167019
8.25403 3.36542 5.37144 0.012971 0.058402 -0.053960
8.17612 3.43443 12.55564 0.024762 0.006542 -0.041726
6.16166 6.59339 9.01815 -0.059945 -0.077979 0.137588
8.53625 5.87040 7.14229 0.066900 0.025836 0.054719
7.95543 6.38109 15.23352 0.204329 0.202337 -0.133128
5.88685 8.45173 3.45303 0.039973 0.003912 0.034209
5.75108 8.99104 10.84739 0.338585 -0.672589 0.591686
8.35242 8.26439 5.29994 0.010131 0.009006 -0.076940
8.20328 8.33020 12.75831 0.015704 0.008766 -0.068244
9.40101 3.76024 15.25796 0.160637 -0.035994 -0.127319
5.30014 2.11880 15.19485 -0.191498 -0.286261 -0.233265
5.61532 4.96588 16.36510 -4.314539 1.289699 -4.689134
0.69799 0.14651 2.41642 -0.013600 -0.012734 0.008396
0.79461 0.27824 10.26788 -0.118765 0.009712 -0.073274
2.93808 2.34424 6.28344 0.006111 0.015893 0.018146
2.90707 1.81482 12.93343 0.016216 -0.067752 -0.023687
1.50512 2.61629 2.51596 0.003929 0.034435 -0.000859
1.52236 2.69321 9.71735 -0.029241 -0.182761 -0.094312
4.07524 4.76882 6.27120 0.020404 -0.079100 -0.025300
3.50291 4.25028 13.93038 -0.055348 -0.302368 -0.302532
4.53334 3.00847 4.30796 0.041902 -0.020450 -0.007267
4.37021 3.65170 11.25589 -0.447952 -0.704538 1.144665
2.17067 4.24195 4.54961 -0.047385 0.021343 0.001601
1.94119 3.96785 12.02103 -0.052584 -0.004956 -0.051968
2.60550 0.68284 8.34240 0.035152 -0.005377 -0.032988
1.48473 0.66624 14.94242 -0.060426 0.009192 0.039333
0.13701 1.40821 7.86991 -0.047663 0.024900 -0.044257
8.74681 2.22895 15.42771 -0.039012 0.050987 0.059226
0.49536 5.06854 2.56549 -0.007229 -0.013219 0.010585
0.69133 5.13438 10.09884 -0.297846 0.187032 -0.505830
3.00486 7.23003 6.27931 -0.013611 0.059029 -0.024923
3.69445 6.70344 13.21958 -0.030877 0.113841 -0.158576
1.61609 7.42942 2.49391 0.005871 -0.000093 0.010888
1.40408 7.58213 9.65039 -0.036167 0.126222 0.022776
4.11017 9.66701 6.28089 0.019940 -0.033220 0.007351
3.67719 9.20767 13.84990 -0.000298 0.048531 -0.005844
4.64460 7.88531 4.34328 0.021982 0.003999 0.014842
4.28641 8.47814 11.32577 0.234842 0.042355 -0.135376
2.27596 9.10900 4.49739 -0.021966 0.025137 0.016928
1.82550 8.40526 12.16868 -0.062902 0.021790 -0.036032
2.70045 5.62431 8.39224 0.074478 0.021009 -0.088793
0.28041 6.25708 7.65577 -0.023683 0.063713 -0.098562
8.94222 5.21274 15.91382 0.027128 -0.100157 0.232505
5.43753 9.62382 2.44379 0.010606 -0.008111 0.000456
5.60880 0.78033 10.33861 0.076650 -0.045083 0.243474
7.96584 1.89758 6.00423 -0.028223 0.032410 0.023284
7.65324 1.95351 13.02995 0.019714 -0.005721 0.019224
6.33914 2.30596 2.53196 -0.010035 0.020803 -0.005680
6.42018 3.16217 9.60558 0.088917 -0.062167 0.181298
8.56655 4.33340 6.63840 -0.013667 -0.096220 -0.049370
9.01144 4.15872 13.72489 -0.023362 -0.015529 -0.030848
9.50238 3.20729 4.35038 0.058850 -0.030095 -0.014495
9.22310 3.17975 11.40751 1.079273 -0.334785 -1.733855
6.98005 3.94776 4.55312 -0.052655 0.013347 -0.004216
6.88301 4.23766 12.05008 0.012660 0.014604 0.005765
7.39455 0.94838 8.42524 -0.087175 0.022761 0.068386
6.50571 0.96642 15.24079 0.023878 0.015510 0.053347
4.95317 1.81032 7.91203 0.070409 0.014280 0.076695
3.83751 1.48591 15.50129 0.035066 0.023331 0.062749
5.40081 4.76328 2.47208 -0.007516 0.002078 -0.023240
5.72889 5.64051 10.25825 -0.180049 0.057908 -0.338426
8.05086 6.77733 5.88571 -0.035251 0.048447 -0.010586
8.18867 6.98707 13.70888 -0.002762 0.008777 -0.033210
6.37924 7.16884 2.51406 0.012725 0.012102 0.001080
6.31915 8.09314 9.62248 -0.009184 0.118414 -0.065559
8.66875 9.20291 6.59193 0.009452 -0.031668 0.003634
8.64281 9.52509 13.90814 -0.008907 0.040970 0.037024
9.59971 8.13111 4.27945 0.070432 -0.025719 0.003414
9.12757 8.07245 11.38136 -0.733697 0.400244 1.691168
7.08244 8.86113 4.48485 -0.061017 0.038462 -0.017278
6.75899 8.82391 12.15984 0.004534 0.000672 0.005260
7.56425 6.05952 8.42406 -0.015007 -0.009112 -0.018616
6.50515 5.65463 15.21220 0.266154 0.143437 -0.681019
5.06937 6.63853 7.82524 0.003562 0.019216 -0.060397
3.99454 5.79607 15.87776 2.508113 -1.147547 1.407486
5.56171 3.37040 16.18322 -0.094798 -0.941973 -0.193394
5.25761 2.56245 13.60526 0.002295 0.052465 -0.043432
8.06147 7.56867 16.35566 0.003686 0.012062 0.050985
1.17749 3.57663 15.79545 -0.048018 0.006277 0.017364
1.65615 6.26079 14.74227 -0.120550 0.091561 -0.055567
6.15131 5.19823 17.76982 -2.161973 0.898343 2.845862
3.72570 6.63822 18.65011 -8.678655 4.822826 -4.012915
1.00570 1.09031 2.51267 0.003171 -0.017552 -0.009960
1.94674 2.90037 1.69924 0.007620 -0.015535 0.000293
0.93543 5.96285 2.56643 0.010085 0.010478 -0.007798
2.04724 7.67811 1.65985 0.000358 -0.015564 0.007277
5.77267 0.81621 2.53088 0.002510 -0.017075 -0.024186
6.71537 2.57148 1.67677 0.000509 -0.012558 0.009562
5.77530 5.68547 2.53725 0.013008 0.017638 -0.006532
6.76885 7.42156 1.66092 0.004160 -0.017924 0.011218
5.99137 2.18472 13.07220 0.046926 -0.019494 -0.031133
0.79981 0.11409 14.51643 0.012627 0.001129 -0.001064
7.46780 8.33226 16.26274 0.003328 0.007068 0.011241
1.46276 2.64184 15.84444 0.020154 -0.007976 -0.000970
1.24842 5.94328 15.56623 0.012791 -0.018004 0.063972
7.01087 5.21393 18.07955 3.009449 0.180194 1.069085
4.47187 6.21693 18.86815 5.137973 -3.002873 -0.233738
3.23115 6.84464 17.57783 3.587371 -1.810605 4.462518
-----------------------------------------------------------------------------------
total drift: 0.078336 0.078428 0.011160
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.5730239007 eV
energy without entropy= -844.5846197658 energy(sigma->0) = -844.57688919
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.984 0.501 2.115
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.606 0.926 0.472 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.627 0.978 0.498 2.102
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.624 0.988 0.518 2.129
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 0.986 0.518 2.126
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 2.045
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.936
29 0.624 0.960 0.478 2.061
30 0.627 0.975 0.493 2.095
31 0.626 0.980 0.510 2.116
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.978 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.237 2.999 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
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 2.991 0.006 4.232
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 4.234
56 1.235 2.991 0.006 4.231
57 1.233 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.239
62 1.240 2.957 0.006 4.203
63 1.239 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 1.242 2.997 0.007 4.245
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 1.237 2.997 0.006 4.241
75 1.232 3.005 0.005 4.241
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.243 2.970 0.008 4.220
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.229 2.973 0.005 4.207
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 1.233 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 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.997 0.007 4.244
93 1.231 3.007 0.005 4.242
94 1.240 2.898 0.005 4.143
95 1.233 3.006 0.005 4.244
96 1.244 2.986 0.010 4.241
97 1.243 2.956 0.011 4.210
98 1.245 2.958 0.011 4.214
99 1.244 2.961 0.011 4.216
100 1.230 3.072 0.011 4.313
101 1.231 2.938 0.011 4.180
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 0.152 0.006 0.000 0.158
115 0.167 0.008 0.001 0.175
116 0.183 0.009 0.001 0.193
117 0.102 0.002 0.000 0.104
--------------------------------------------------
tot 108.11 239.44 16.16 363.70
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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): 1099.029
User time (sec): 906.362
System time (sec): 192.667
Elapsed time (sec): 1100.395
Maximum memory used (kb): 941492.
Average memory used (kb): N/A
Minor page faults: 320667
Major page faults: 0
Voluntary context switches: 23802