./iterations/neb0_image02_iter25_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 03:48:56
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 0.302 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 0.346 0.536- 39 1.63 43 1.64 35 1.66 41 1.68
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 0.333 0.589 0.619- 39 1.62 99 1.63 51 1.65 94 1.68
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 0.838 0.539- 51 1.62 57 1.63 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 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.656 0.650- 92 1.63 97 1.64 82 1.65 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.856 0.544- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.216 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.572 0.511 0.696- 92 1.62 95 1.63 100 1.64 94 1.67
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 1.68
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 0.151 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 0.230 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 0.380 0.688 0.566- 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- 26 1.62 14 1.63
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.863 0.520- 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 0.920 0.536 0.680- 29 1.67 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 1.57 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 0.098 0.651- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.151 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 0.841 0.718 0.585- 28 1.65 24 1.65
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.887 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 0.670 0.579 0.647- 31 1.62 24 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.423 0.586 0.680- 31 1.67 10 1.68
95 0.568 0.345 0.690- 30 1.61 31 1.63
96 0.540 0.264 0.581- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.177 0.643 0.631- 114 0.97 10 1.63
100 0.628 0.534 0.761- 115 0.98 31 1.64
101 0.376 0.684 0.795- 117 0.95 116 1.01
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 0.619- 45 0.98
112 0.767 0.856 0.694- 97 0.97
113 0.150 0.270 0.676- 98 0.98
114 0.126 0.611 0.664- 99 0.97
115 0.728 0.533 0.768- 100 0.98
116 0.465 0.632 0.797- 101 1.01
117 0.366 0.685 0.755- 101 0.95
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
0.302300920 0.087571410 0.608509950
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345291520 0.345539380 0.536394260
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.333345440 0.588927010 0.618927130
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346239580 0.838077290 0.539307170
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814316530 0.121176430 0.616708500
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838831570 0.352587890 0.535799370
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.817784800 0.655620360 0.650113390
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841854620 0.855591960 0.544411670
0.965501540 0.386095090 0.651013690
0.542938440 0.215578610 0.648424810
0.572272790 0.511275610 0.696006950
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299489340 0.186114780 0.551884210
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.359218910 0.435618540 0.594881430
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198799120 0.407023590 0.513311810
0.267386660 0.070075480 0.356091680
0.151448070 0.069410150 0.637682310
0.014060210 0.144516440 0.335923740
0.896881670 0.229641250 0.658519880
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.380384270 0.688016390 0.565533590
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376862160 0.944636960 0.591172070
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187296400 0.862668890 0.519549480
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.919954800 0.535885900 0.679793620
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785323690 0.200575280 0.556079610
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924002720 0.427495160 0.585804920
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706202640 0.435257100 0.514357850
0.758857240 0.097326340 0.359627710
0.667662200 0.097921740 0.650521510
0.508313220 0.185781620 0.337721450
0.393333860 0.150583620 0.661776540
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.840563730 0.717818310 0.585079230
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887116200 0.977946870 0.593576790
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693401740 0.905876400 0.519103820
0.776272950 0.621851440 0.359577360
0.669595680 0.579335200 0.647434740
0.520238550 0.681272050 0.334016810
0.422753320 0.586488240 0.680182290
0.567505970 0.344640890 0.690177100
0.540030650 0.263943000 0.580892500
0.827948980 0.777231020 0.698275750
0.121232060 0.366528340 0.673849530
0.177147790 0.642639450 0.630613420
0.628462470 0.533949990 0.761343770
0.375651670 0.684000370 0.795232460
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
0.615325080 0.225082830 0.558155740
0.081540390 0.012402880 0.619459400
0.767156160 0.855811720 0.694496650
0.149980260 0.270475070 0.675911760
0.125968340 0.610943640 0.663676080
0.727514550 0.532899370 0.767961390
0.464575770 0.631698840 0.796786890
0.365709830 0.684805550 0.754770780
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
0.30230092 0.08757141 0.60850995
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34529152 0.34553938 0.53639426
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33334544 0.58892701 0.61892713
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34623958 0.83807729 0.53930717
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81431653 0.12117643 0.61670850
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83883157 0.35258789 0.53579937
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81778480 0.65562036 0.65011339
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84185462 0.85559196 0.54441167
0.96550154 0.38609509 0.65101369
0.54293844 0.21557861 0.64842481
0.57227279 0.51127561 0.69600695
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29948934 0.18611478 0.55188421
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35921891 0.43561854 0.59488143
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19879912 0.40702359 0.51331181
0.26738666 0.07007548 0.35609168
0.15144807 0.06941015 0.63768231
0.01406021 0.14451644 0.33592374
0.89688167 0.22964125 0.65851988
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38038427 0.68801639 0.56553359
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37686216 0.94463696 0.59117207
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18729640 0.86266889 0.51954948
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91995480 0.53588590 0.67979362
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78532369 0.20057528 0.55607961
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92400272 0.42749516 0.58580492
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70620264 0.43525710 0.51435785
0.75885724 0.09732634 0.35962771
0.66766220 0.09792174 0.65052151
0.50831322 0.18578162 0.33772145
0.39333386 0.15058362 0.66177654
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84056373 0.71781831 0.58507923
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88711620 0.97794687 0.59357679
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69340174 0.90587640 0.51910382
0.77627295 0.62185144 0.35957736
0.66959568 0.57933520 0.64743474
0.52023855 0.68127205 0.33401681
0.42275332 0.58648824 0.68018229
0.56750597 0.34464089 0.69017710
0.54003065 0.26394300 0.58089250
0.82794898 0.77723102 0.69827575
0.12123206 0.36652834 0.67384953
0.17714779 0.64263945 0.63061342
0.62846247 0.53394999 0.76134377
0.37565167 0.68400037 0.79523246
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
0.61532508 0.22508283 0.55815574
0.08154039 0.01240288 0.61945940
0.76715616 0.85581172 0.69449665
0.14998026 0.27047507 0.67591176
0.12596834 0.61094364 0.66367608
0.72751455 0.53289937 0.76796139
0.46457577 0.63169884 0.79678689
0.36570983 0.68480555 0.75477078
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94571690 0.85332384 14.25597639
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36463106 3.36704629 12.56647308
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.24822464 5.73869324 14.50002674
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37386926 8.16649330 12.63471580
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93496085 1.18078191 14.44804939
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17384324 3.43572923 12.55253618
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.96875678 6.38857459 15.23064846
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20330081 8.33716185 12.75430239
9.40815597 3.76223411 15.25174040
5.29056590 2.10066696 15.19108895
5.57640919 4.98203315 16.30582810
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91831997 1.81356197 12.92936667
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50034401 4.24480645 13.93669178
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93716224 3.96616811 12.02570482
2.60550118 0.68283790 8.34240193
1.47575846 0.67635471 14.93941710
0.13700719 1.40821444 7.86991389
8.73950199 2.23769783 15.42759302
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.70658605 6.70425187 13.24913998
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67226548 9.20484482 13.84979008
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82507606 8.40612172 12.17183896
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.96433396 5.22184369 15.92598740
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65244534 1.95446971 13.02765516
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00377818 4.16564964 13.72405021
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88146451 4.24128446 12.05021112
7.39454778 0.94837900 8.42524291
6.50591413 0.95418077 15.24020977
4.95316668 1.81031556 7.91203006
3.83277100 1.46733498 15.50388901
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.19072197 6.99465131 13.70704898
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64434413 9.52942724 13.90612709
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75672844 8.82714952 12.16139818
7.56425203 6.05951942 8.42406333
6.52475458 5.64522758 15.16789391
5.06937091 6.63853286 7.82523894
4.11944363 5.71492909 15.93509303
5.52995977 3.35829112 16.16924824
5.26223146 2.57194505 13.60896360
8.06779980 7.57358777 16.35898082
1.18132399 3.57156943 15.78673116
1.72618475 6.26208445 14.77380941
6.12393942 5.20297957 17.83651821
3.66047008 6.66511849 18.63045160
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
5.99592448 2.19327912 13.07629407
0.79455565 0.12085763 14.51249660
7.47541511 8.33930326 16.27044528
1.46145565 2.63559563 15.83504442
1.22747581 5.95323033 15.54839083
7.08913458 5.19274199 17.99155370
4.52697497 6.15547564 18.66686829
3.56359361 6.67296442 17.68252831
--------------------------------------------------------------------------------------------------------
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 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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 1348
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) : 0.4231453E+04 (-0.2386388E+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 = 45845.67941339
-Hartree energ DENC = -75952.05044891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81452728
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01174140
eigenvalues EBANDS = -1935.03831372
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.45335305 eV
energy without entropy = 4231.46509444 energy(sigma->0) = 4231.45726684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4661624E+04 (-0.4561344E+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 = 45845.67941339
-Hartree energ DENC = -75952.05044891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81452728
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01176894
eigenvalues EBANDS = -6596.68631876
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.17114166 eV
energy without entropy = -430.18291060 energy(sigma->0) = -430.17506464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129829E+03 (-0.5107762E+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 = 45845.67941339
-Hartree energ DENC = -75952.05044891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81452728
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01206170
eigenvalues EBANDS = -7109.66948428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.15401442 eV
energy without entropy = -943.16607612 energy(sigma->0) = -943.15803499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1225197E+02 (-0.1220632E+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 = 45845.67941339
-Hartree energ DENC = -75952.05044891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81452728
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01198475
eigenvalues EBANDS = -7121.92137931
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.40598639 eV
energy without entropy = -955.41797115 energy(sigma->0) = -955.40998131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3980972E+00 (-0.3975499E+00)
number of electron 559.9999576 magnetization
augmentation part 51.8846832 magnetization
Broyden mixing:
rms(total) = 0.81229E+01 rms(broyden)= 0.81173E+01
rms(prec ) = 0.84346E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45845.67941339
-Hartree energ DENC = -75952.05044891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81452728
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01196974
eigenvalues EBANDS = -7122.31946153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.80408363 eV
energy without entropy = -955.81605337 energy(sigma->0) = -955.80807354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080684E+03 (-0.4710742E+02)
number of electron 559.9999648 magnetization
augmentation part 42.2390233 magnetization
Broyden mixing:
rms(total) = 0.37630E+01 rms(broyden)= 0.37607E+01
rms(prec ) = 0.37956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45845.67941339
-Hartree energ DENC = -77256.48924370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.77783215
PAW double counting = 45900.30249688 -45503.65820014
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5770.07674161
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.73567622 eV
energy without entropy = -847.74727204 energy(sigma->0) = -847.73954149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4646706E+00 (-0.1436783E+01)
number of electron 559.9999651 magnetization
augmentation part 41.5606832 magnetization
Broyden mixing:
rms(total) = 0.14615E+01 rms(broyden)= 0.14612E+01
rms(prec ) = 0.14894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2784
1.2784 1.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45845.67941339
-Hartree energ DENC = -77463.65654632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.89983409
PAW double counting = 65536.31418255 -65139.32985609
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.90680011
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.27100566 eV
energy without entropy = -847.28260151 energy(sigma->0) = -847.27487095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3333711E+00 (-0.9587555E-01)
number of electron 559.9999650 magnetization
augmentation part 41.7741867 magnetization
Broyden mixing:
rms(total) = 0.59339E+00 rms(broyden)= 0.59337E+00
rms(prec ) = 0.61061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5594
1.0868 1.0868 2.5045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45845.67941339
-Hartree energ DENC = -77560.05469248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.86968517
PAW double counting = 75569.55353493 -75172.62042355
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5481.09391890
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93763461 eV
energy without entropy = -846.94923046 energy(sigma->0) = -846.94149990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4391462E-01 (-0.4110241E-01)
number of electron 559.9999650 magnetization
augmentation part 41.6994360 magnetization
Broyden mixing:
rms(total) = 0.85664E-01 rms(broyden)= 0.85620E-01
rms(prec ) = 0.96036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
2.5198 1.0377 1.0377 1.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45845.67941339
-Hartree energ DENC = -77683.78958644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.78998113
PAW double counting = 83418.36195311 -83022.00447616
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5362.65977186
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89372000 eV
energy without entropy = -846.90531584 energy(sigma->0) = -846.89758528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6958808E-02 (-0.7271809E-02)
number of electron 559.9999650 magnetization
augmentation part 41.6563391 magnetization
Broyden mixing:
rms(total) = 0.59439E-01 rms(broyden)= 0.59409E-01
rms(prec ) = 0.67512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3836
2.5515 1.6704 1.0288 1.0288 0.6385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45845.67941339
-Hartree energ DENC = -77706.37489535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32546939
PAW double counting = 82962.92944816 -82566.53583183
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5340.65304940
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90067880 eV
energy without entropy = -846.91227465 energy(sigma->0) = -846.90454409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.9454780E-05 (-0.6590112E-03)
number of electron 559.9999650 magnetization
augmentation part 41.6695392 magnetization
Broyden mixing:
rms(total) = 0.33831E-01 rms(broyden)= 0.33828E-01
rms(prec ) = 0.42506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.5064 2.2329 1.0299 1.0299 1.0116 1.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45845.67941339
-Hartree energ DENC = -77716.85884879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43004440
PAW double counting = 82752.84103677 -82356.36730349
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5330.35377846
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90066935 eV
energy without entropy = -846.91226519 energy(sigma->0) = -846.90453463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1360008E-02 (-0.6881466E-03)
number of electron 559.9999650 magnetization
augmentation part 41.6702385 magnetization
Broyden mixing:
rms(total) = 0.11751E-01 rms(broyden)= 0.11739E-01
rms(prec ) = 0.20785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
2.9463 2.5214 1.1447 1.1447 0.8937 0.9279 0.9279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45845.67941339
-Hartree energ DENC = -77733.38253329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56855014
PAW double counting = 82439.85245230 -82043.31357170
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5314.03510702
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90202936 eV
energy without entropy = -846.91362520 energy(sigma->0) = -846.90589464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3386271E-02 (-0.4371391E-03)
number of electron 559.9999650 magnetization
augmentation part 41.6752687 magnetization
Broyden mixing:
rms(total) = 0.13348E-01 rms(broyden)= 0.13342E-01
rms(prec ) = 0.17462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5047
3.1251 2.5423 1.1553 1.1553 1.1436 1.1436 0.8863 0.8863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45845.67941339
-Hartree energ DENC = -77745.89346869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63986550
PAW double counting = 82337.52255089 -81940.93442958
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5301.64811399
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90541563 eV
energy without entropy = -846.91701147 energy(sigma->0) = -846.90928091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4058289E-02 (-0.2948719E-03)
number of electron 559.9999650 magnetization
augmentation part 41.6750787 magnetization
Broyden mixing:
rms(total) = 0.93429E-02 rms(broyden)= 0.93343E-02
rms(prec ) = 0.12175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5935
3.4684 2.4594 2.1597 1.1455 1.1455 0.8909 1.0288 1.0217 1.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45845.67941339
-Hartree energ DENC = -77753.11844843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66474032
PAW double counting = 82386.26357101 -81989.67378935
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5294.45372770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90947392 eV
energy without entropy = -846.92106976 energy(sigma->0) = -846.91333920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4762617E-02 (-0.1192012E-03)
number of electron 559.9999650 magnetization
augmentation part 41.6726682 magnetization
Broyden mixing:
rms(total) = 0.35982E-02 rms(broyden)= 0.35921E-02
rms(prec ) = 0.54329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7038
4.7505 2.7594 2.4892 1.0878 1.0878 1.0781 1.0781 0.9117 0.9117 0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45845.67941339
-Hartree energ DENC = -77761.35945293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70031930
PAW double counting = 82481.66960114 -82085.08873955
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5286.24414473
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91423653 eV
energy without entropy = -846.92583238 energy(sigma->0) = -846.91810182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2243917E-02 (-0.4010847E-04)
number of electron 559.9999650 magnetization
augmentation part 41.6716461 magnetization
Broyden mixing:
rms(total) = 0.36802E-02 rms(broyden)= 0.36790E-02
rms(prec ) = 0.43619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7162
5.3117 2.8336 2.4712 1.0310 1.0310 1.0341 1.0341 1.1978 1.1334 0.9342
0.8656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45845.67941339
-Hartree energ DENC = -77765.48839898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70395855
PAW double counting = 82499.61822612 -82103.04080702
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.11763935
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91648045 eV
energy without entropy = -846.92807630 energy(sigma->0) = -846.92034573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1075503E-02 (-0.2198188E-04)
number of electron 559.9999650 magnetization
augmentation part 41.6718493 magnetization
Broyden mixing:
rms(total) = 0.25222E-02 rms(broyden)= 0.25204E-02
rms(prec ) = 0.29868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7231
5.6439 2.8323 2.4587 1.3074 1.3074 1.3006 0.9969 0.9969 1.0583 1.0583
0.8582 0.8582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45845.67941339
-Hartree energ DENC = -77766.66972435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69855206
PAW double counting = 82484.81945099 -82088.24277905
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5280.93123583
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91755596 eV
energy without entropy = -846.92915180 energy(sigma->0) = -846.92142124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.6949132E-03 (-0.2957413E-05)
number of electron 559.9999650 magnetization
augmentation part 41.6720826 magnetization
Broyden mixing:
rms(total) = 0.13508E-02 rms(broyden)= 0.13505E-02
rms(prec ) = 0.17216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8650
6.8234 3.2074 2.5303 2.4943 0.9694 0.9694 1.1863 1.1863 1.0488 1.0488
0.8747 0.9533 0.9533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45845.67941339
-Hartree energ DENC = -77767.34689037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69587123
PAW double counting = 82474.69233934 -82078.11635990
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5280.25139139
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91825087 eV
energy without entropy = -846.92984672 energy(sigma->0) = -846.92211615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.5576038E-03 (-0.4043196E-05)
number of electron 559.9999650 magnetization
augmentation part 41.6724019 magnetization
Broyden mixing:
rms(total) = 0.70344E-03 rms(broyden)= 0.70269E-03
rms(prec ) = 0.85204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8551
7.0910 3.4047 2.5975 2.4859 0.9884 0.9884 1.2332 1.2332 1.0261 1.0261
0.8646 0.8646 1.0842 1.0842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45845.67941339
-Hartree energ DENC = -77768.06935064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69349109
PAW double counting = 82467.52554446 -82070.95034055
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.52633306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91880847 eV
energy without entropy = -846.93040432 energy(sigma->0) = -846.92267375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2598
total energy-change (2. order) :-0.9382418E-04 (-0.3032459E-05)
number of electron 559.9999650 magnetization
augmentation part 41.6721320 magnetization
Broyden mixing:
rms(total) = 0.65655E-03 rms(broyden)= 0.65546E-03
rms(prec ) = 0.73492E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8133
7.3152 3.5204 2.8019 2.4789 1.2774 1.2774 0.9852 0.9852 1.1675 0.9181
0.9181 1.0425 1.0001 0.8331 0.6777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45845.67941339
-Hartree energ DENC = -77768.20977608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69602006
PAW double counting = 82469.16885785 -82072.59356571
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.38861864
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91890230 eV
energy without entropy = -846.93049814 energy(sigma->0) = -846.92276758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3793500E-04 (-0.3302983E-06)
number of electron 559.9999650 magnetization
augmentation part 41.6722578 magnetization
Broyden mixing:
rms(total) = 0.57125E-03 rms(broyden)= 0.57121E-03
rms(prec ) = 0.62066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8266
7.4424 3.7530 2.8277 2.4527 1.6763 1.2391 1.2391 1.0590 1.0590 0.8588
0.8785 0.8785 0.9538 0.9538 0.9772 0.9772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45845.67941339
-Hartree energ DENC = -77768.26176956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69600335
PAW double counting = 82468.51345514 -82071.93707229
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.33773710
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91894023 eV
energy without entropy = -846.93053608 energy(sigma->0) = -846.92280551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2166093E-04 (-0.2186592E-06)
number of electron 559.9999650 magnetization
augmentation part 41.6723117 magnetization
Broyden mixing:
rms(total) = 0.26279E-03 rms(broyden)= 0.26267E-03
rms(prec ) = 0.29732E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8977
7.7994 4.6443 2.9280 2.4960 2.1922 0.9864 0.9864 1.2448 1.2448 0.9676
0.9676 1.0213 1.0213 1.0286 1.0286 0.8516 0.8516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45845.67941339
-Hartree energ DENC = -77768.30964297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69644669
PAW double counting = 82470.64526744 -82074.06826030
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.29095297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91896189 eV
energy without entropy = -846.93055774 energy(sigma->0) = -846.92282717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8501935E-05 (-0.1714239E-06)
number of electron 559.9999650 magnetization
augmentation part 41.6723117 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45845.67941339
-Hartree energ DENC = -77768.36867070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69719822
PAW double counting = 82471.14122721 -82074.56401867
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.23288669
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91897039 eV
energy without entropy = -846.93056624 energy(sigma->0) = -846.92283568
--------------------------------------------------------------------------------------------------------
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 -90.3094 2 -90.3003 3 -90.2467 4 -89.9483 5 -90.0708
6 -90.2186 7 -90.4187 8 -90.1886 9 -90.2432 10 -90.2624
11 -89.9197 12 -90.4478 13 -90.2057 14 -90.3582 15 -90.4602
16 -90.2820 17 -91.2095 18 -89.9630 19 -90.4017 20 -90.1903
21 -90.4903 22 -90.2480 23 -90.1744 24 -90.7031 25 -89.9410
26 -90.5888 27 -90.1839 28 -91.2263 29 -90.8211 30 -90.6647
31 -90.6432 32 -75.4333 33 -76.3161 34 -76.1505 35 -76.0138
36 -76.4480 37 -76.1245 38 -76.1431 39 -75.9374 40 -76.0571
41 -76.2384 42 -76.0657 43 -75.7135 44 -76.1970 45 -76.3209
46 -76.1977 47 -76.7702 48 -75.4624 49 -75.9819 50 -76.1026
51 -76.1679 52 -76.4134 53 -76.2238 54 -76.1585 55 -76.2190
56 -76.0445 57 -76.3422 58 -76.0449 59 -76.3675 60 -76.1236
61 -76.0764 62 -76.5613 63 -75.4634 64 -76.5160 65 -76.1328
66 -76.9522 67 -76.5013 68 -76.4368 69 -76.1173 70 -76.6284
71 -76.0680 72 -76.3870 73 -76.0526 74 -76.5671 75 -76.2762
76 -76.7851 77 -76.2920 78 -76.3774 79 -75.4894 80 -76.1184
81 -76.0882 82 -76.5557 83 -76.4824 84 -76.2521 85 -76.1599
86 -76.9651 87 -76.0433 88 -76.5569 89 -76.0344 90 -76.5122
91 -76.1836 92 -76.4056 93 -76.1924 94 -76.2449 95 -76.6238
96 -76.5632 97 -76.3441 98 -76.3987 99 -76.0364 100 -76.5632
101 -74.7245 102 -38.9211 103 -40.6565 104 -38.9566 105 -40.6065
106 -38.9363 107 -40.7060 108 -38.9646 109 -40.6835 110 -40.4988
111 -40.3324 112 -40.5933 113 -40.2890 114 -40.1551 115 -40.7477
116 -38.3785 117 -39.0047
E-fermi : -1.2293 XC(G=0): -6.1483 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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260 -3.0917 2.00000
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264 -3.0049 2.00000
265 -2.9882 2.00000
266 -2.9773 2.00000
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270 -2.8436 2.00000
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275 -2.6581 2.00000
276 -2.5556 2.00000
277 -2.4979 2.00000
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279 -2.4202 2.00000
280 -1.3977 2.00006
281 2.5137 -0.00000
282 3.1369 -0.00000
283 3.6081 -0.00000
284 3.9507 -0.00000
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286 4.4707 0.00000
287 4.5020 0.00000
288 4.5491 0.00000
289 4.5913 0.00000
290 4.8154 0.00000
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292 5.0360 0.00000
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295 5.2368 0.00000
296 5.2919 0.00000
297 5.3427 0.00000
298 5.3806 0.00000
299 5.4435 0.00000
300 5.4761 0.00000
301 5.5949 0.00000
302 5.6255 0.00000
303 5.7079 0.00000
304 5.7148 0.00000
305 5.8528 0.00000
306 5.8989 0.00000
307 5.9361 0.00000
308 6.0041 0.00000
309 6.0716 0.00000
310 6.0968 0.00000
311 6.1947 0.00000
312 6.2247 0.00000
313 6.2349 0.00000
314 6.2454 0.00000
315 6.3299 0.00000
316 6.3555 0.00000
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320 6.5076 0.00000
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323 6.5792 0.00000
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335 6.8979 0.00000
336 6.9198 0.00000
337 6.9736 0.00000
338 7.0046 0.00000
339 7.0443 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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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
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.413 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.200 0.016 0.075 -0.082 -0.008 -0.033
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0.016 -0.011 0.058 6.440 0.022 -0.015 -2.147 -0.009
0.075 -0.041 -0.119 0.022 5.975 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.015 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ 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 57464.97745 57434.15353-69053.64027 -74.29677 423.60607 -169.46665
Hartree 67412.69644 67131.09790-56775.30805 1.52072 455.23993 -108.04271
E(xc) -2610.81010 -2609.36737 -2610.91988 0.56228 -0.12453 -0.43918
Local ************************117927.95687 78.52901 -897.01063 243.71549
n-local -800.57264 -795.03297 -781.07913 -10.41954 -4.80487 0.77448
augment 335.38967 332.16687 329.57562 0.92635 1.63591 2.01283
Kinetic 10530.44768 10479.26798 10438.97388 12.59239 24.50060 28.78789
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9500564 -24.2053740 -40.8437670 9.4144383 3.0424821 -2.6578451
in kB -14.3688613 -17.4337182 -29.4173816 6.7806704 2.1913223 -1.9142907
external PRESSURE = -20.4066537 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.474E+01 0.110E+02 0.733E+02 -.428E+01 -.102E+02 -.732E+02 -.442E+00 -.741E+00 -.450E-01 -.155E-04 -.990E-04 -.269E-03
0.232E+01 0.780E+01 0.231E+03 -.248E+01 -.760E+01 -.231E+03 0.837E-01 -.257E+00 -.307E+00 -.336E-04 -.678E-04 0.151E-03
0.445E+02 0.562E+02 -.457E+03 -.444E+02 -.572E+02 0.457E+03 -.796E-01 0.109E+01 0.203E+00 0.478E-04 -.275E-03 0.381E-03
0.243E+01 -.907E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.270E+01 0.146E+01 0.787E-04 0.126E-04 0.145E-03
0.180E+02 -.224E+00 -.771E+02 -.151E+02 0.156E+01 0.777E+02 -.291E+01 -.814E+00 -.119E+01 -.916E-04 -.579E-04 -.467E-03
0.815E+01 0.277E+00 0.375E+03 -.797E+01 -.971E-01 -.375E+03 -.184E+00 -.166E+00 0.293E+00 -.667E-04 -.402E-04 0.345E-03
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0.901E+02 -.465E+02 0.891E+03 -.116E+03 0.421E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.214E-03 -.350E-03 0.842E-04
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.192E-05 -.451E-04 -.217E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.804E-05 -.520E-04 -.378E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.257E-04 -.217E-04 0.609E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.109E-04 0.756E-04 -.125E-03
-.339E+02 0.381E+02 -.269E+02 0.397E+02 -.411E+02 0.224E+02 -.577E+01 0.294E+01 0.443E+01 -.237E-04 -.368E-04 0.281E-04
0.455E+02 0.545E+02 -.962E+02 -.514E+02 -.591E+02 0.929E+02 0.579E+01 0.463E+01 0.336E+01 -.173E-04 -.111E-03 0.595E-04
0.472E+02 -.759E+02 -.146E+03 -.522E+02 0.825E+02 0.145E+03 0.496E+01 -.662E+01 0.493E+00 -.944E-04 -.306E-04 0.136E-03
-.255E+02 0.751E+02 -.163E+03 0.281E+02 -.830E+02 0.164E+03 -.252E+01 0.777E+01 -.524E+00 0.466E-04 -.565E-04 0.268E-03
0.341E+02 -.345E+01 -.199E+03 -.384E+02 0.888E+00 0.206E+03 0.445E+01 0.251E+01 -.659E+01 -.149E-04 0.507E-04 0.363E-03
-.899E+02 0.109E+01 -.159E+03 0.976E+02 -.103E+01 0.161E+03 -.800E+01 0.475E-01 -.156E+01 -.501E-04 0.726E-04 0.128E-03
-.504E+02 0.231E+02 -.126E+03 0.558E+02 -.261E+02 0.127E+03 -.633E+01 0.370E+01 -.452E+00 -.182E-03 0.995E-04 0.132E-03
0.286E+02 -.265E+02 -.558E+02 -.302E+02 0.268E+02 0.457E+02 0.104E+01 -.136E+00 0.885E+01 -.633E-04 0.729E-04 0.315E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.301E+02 0.994E+02 0.732E-12 -.263E-12 0.428E-11 0.139E+03 0.302E+02 -.994E+02 -.870E-03 0.124E-02 0.240E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.017039 0.077903 0.063993
3.64319 1.18663 7.19093 -0.078827 -0.051940 -0.081631
2.94572 0.85332 14.25598 0.000353 0.016928 0.061076
0.98016 3.85214 3.50165 -0.002980 -0.024495 -0.035669
0.91191 3.70066 10.83196 -0.041385 0.521982 -0.582911
3.42637 3.59238 5.35134 -0.006518 0.013375 -0.089163
3.36463 3.36705 12.56647 -0.011287 -0.079378 -0.133335
1.25716 6.12920 8.94385 -0.106298 -0.237966 0.222289
3.70061 6.06168 7.17946 -0.040282 -0.001385 0.033658
3.24822 5.73869 14.50003 0.081411 0.024919 0.233409
1.10768 8.70983 3.42919 -0.002577 -0.006228 -0.046819
0.86185 8.51466 10.85531 0.394697 -0.166118 -0.025147
3.50580 8.47334 5.34819 -0.024809 -0.026104 -0.093049
3.37387 8.16649 12.63472 0.036660 -0.000388 -0.003712
6.08976 1.66641 9.05526 0.025737 -0.052159 -0.230759
8.47391 0.94253 7.21552 0.075484 -0.035433 -0.117801
7.93496 1.18078 14.44805 -0.034646 0.018323 0.025089
5.81565 3.57445 3.47499 0.049397 -0.007754 -0.021163
5.84833 4.11701 10.79491 -0.294863 0.854073 -0.211892
8.25403 3.36542 5.37144 0.011207 0.062080 -0.096642
8.17384 3.43573 12.55254 0.025588 0.015115 0.034213
6.16166 6.59339 9.01815 -0.057559 -0.084622 0.098205
8.53625 5.87040 7.14229 0.060223 0.020334 0.012697
7.96876 6.38857 15.23065 0.213916 0.064857 0.014966
5.88685 8.45173 3.45303 0.040952 0.001821 -0.009109
5.75108 8.99104 10.84739 0.335504 -0.643580 0.555510
8.35242 8.26439 5.29994 0.008785 0.013388 -0.119489
8.20330 8.33716 12.75430 0.035741 -0.028237 0.033043
9.40816 3.76223 15.25174 -0.047894 0.047090 0.030257
5.29057 2.10067 15.19109 0.024384 -0.168085 -0.102449
5.57641 4.98203 16.30583 -0.825065 0.153530 -0.431609
0.69799 0.14651 2.41642 -0.012822 -0.016902 0.022890
0.79461 0.27824 10.26788 -0.118424 -0.006863 -0.046725
2.93808 2.34424 6.28344 0.006265 0.006325 0.037898
2.91832 1.81356 12.92937 -0.018333 -0.016227 0.000243
1.50512 2.61629 2.51596 0.002297 0.038879 0.013230
1.52236 2.69321 9.71735 -0.030141 -0.163797 -0.068380
4.07524 4.76882 6.27120 0.021020 -0.067814 -0.004295
3.50034 4.24481 13.93669 0.093037 -0.026860 0.066394
4.53334 3.00847 4.30796 0.031357 -0.021124 0.013894
4.37021 3.65170 11.25589 -0.523942 -0.670480 1.245126
2.17067 4.24195 4.54961 -0.037350 0.020569 0.022159
1.93716 3.96617 12.02570 0.027212 -0.003786 -0.008859
2.60550 0.68284 8.34240 0.023750 -0.005526 -0.013147
1.47576 0.67635 14.93942 0.017380 0.005210 -0.050117
0.13701 1.40821 7.86991 -0.036226 0.026373 -0.022481
8.73950 2.23770 15.42759 -0.031006 0.011674 0.001691
0.49536 5.06854 2.56549 -0.006235 -0.017948 0.025901
0.69133 5.13438 10.09884 -0.289249 0.174714 -0.480333
3.00486 7.23003 6.27931 -0.013537 0.048373 -0.004011
3.70659 6.70425 13.24914 0.199246 -0.048502 0.139122
1.61609 7.42942 2.49391 0.004042 0.005189 0.024965
1.40408 7.58213 9.65039 -0.034601 0.137947 0.052245
4.11017 9.66701 6.28089 0.020184 -0.023561 0.026986
3.67227 9.20484 13.84979 0.010494 0.015989 -0.003869
4.64460 7.88531 4.34328 0.011318 0.003586 0.036077
4.28641 8.47814 11.32577 0.105299 -0.072093 0.025744
2.27596 9.10900 4.49739 -0.012226 0.024388 0.037634
1.82508 8.40612 12.17184 0.019357 -0.073909 -0.039188
2.70045 5.62431 8.39224 0.063364 0.021427 -0.065984
0.28041 6.25708 7.65577 -0.011995 0.065373 -0.075552
8.96433 5.22184 15.92599 -0.039500 -0.075374 -0.044955
5.43753 9.62382 2.44379 0.010668 -0.012207 0.016222
5.60880 0.78033 10.33861 0.071899 -0.056499 0.251273
7.96584 1.89758 6.00423 -0.026424 0.022873 0.043379
7.65245 1.95447 13.02766 0.022339 0.009229 0.006991
6.33914 2.30596 2.53196 -0.011780 0.025171 0.009456
6.42018 3.16217 9.60558 0.086943 -0.050335 0.202649
8.56655 4.33340 6.63840 -0.011498 -0.085671 -0.028756
9.00378 4.16565 13.72405 0.014090 0.011436 -0.019328
9.50238 3.20729 4.35038 0.048773 -0.032705 0.005735
9.22310 3.17975 11.40751 1.078989 -0.332223 -1.732420
6.98005 3.94776 4.55312 -0.041471 0.012177 0.017857
6.88146 4.24128 12.05021 0.019372 0.004158 -0.004706
7.39455 0.94838 8.42524 -0.094245 0.025596 0.086528
6.50591 0.95418 15.24021 0.001533 0.052389 -0.027707
4.95317 1.81032 7.91203 0.079840 0.017281 0.094619
3.83277 1.46733 15.50389 -0.057854 -0.031001 -0.065412
5.40081 4.76328 2.47208 -0.007411 -0.003474 -0.005147
5.72889 5.64051 10.25825 -0.189179 0.061239 -0.330637
8.05086 6.77733 5.88571 -0.033416 0.038845 0.010064
8.19072 6.99465 13.70705 0.094629 0.065784 -0.097663
6.37924 7.16884 2.51406 0.010884 0.018831 0.017345
6.31915 8.09314 9.62248 -0.007297 0.127005 -0.042545
8.66875 9.20291 6.59193 0.011004 -0.022044 0.024525
8.64434 9.52943 13.90613 0.014122 0.019439 -0.003107
9.59971 8.13111 4.27945 0.060071 -0.028048 0.023733
9.12757 8.07245 11.38136 -0.718610 0.420799 1.646098
7.08244 8.86113 4.48485 -0.050259 0.037794 0.004063
6.75673 8.82715 12.16140 0.014512 -0.004647 -0.008499
7.56425 6.05952 8.42406 -0.023865 -0.006025 0.001637
6.52475 5.64523 15.16789 0.241942 -0.005774 -0.231129
5.06937 6.63853 7.82524 0.012948 0.021666 -0.040397
4.11944 5.71493 15.93509 0.254006 -0.148905 0.057048
5.52996 3.35829 16.16925 0.161188 -0.197459 -0.040627
5.26223 2.57195 13.60896 -0.019207 -0.033666 -0.098723
8.06780 7.57359 16.35898 -0.055975 -0.076550 -0.047275
1.18132 3.57157 15.78673 0.052621 0.012905 0.003187
1.72618 6.26208 14.77381 0.157914 0.078724 0.128595
6.12394 5.20298 17.83652 -0.228206 0.420373 0.007789
3.66047 6.66512 18.63045 1.393628 -0.721782 1.079949
1.00570 1.09031 2.51267 0.003041 -0.016339 -0.014179
1.94674 2.90037 1.69924 0.007363 -0.015597 -0.006002
0.93543 5.96285 2.56643 0.010192 0.011575 -0.012544
2.04724 7.67811 1.65985 0.000147 -0.016544 0.001092
5.77267 0.81621 2.53088 0.002672 -0.015429 -0.028679
6.71537 2.57148 1.67677 -0.000109 -0.012252 0.002079
5.77530 5.68547 2.53725 0.013172 0.018611 -0.012173
6.76885 7.42156 1.66092 0.003452 -0.019556 0.003041
5.99592 2.19328 13.07629 0.024511 -0.029564 -0.047530
0.79456 0.12086 14.51250 -0.024709 -0.008642 0.004776
7.47542 8.33930 16.27045 0.017033 -0.006250 0.009514
1.46146 2.63560 15.83504 0.025425 -0.045544 0.007102
1.22748 5.95323 15.54839 0.084326 -0.054781 0.172870
7.08913 5.19274 17.99155 -0.320583 0.106679 -0.069114
4.52697 6.15548 18.66687 -0.936472 0.653080 0.471621
3.56359 6.67296 17.68253 -0.548801 0.208760 -1.246897
-----------------------------------------------------------------------------------
total drift: 0.097263 0.075158 0.041356
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9189703943 eV
energy without entropy= -846.9305662412 energy(sigma->0) = -846.92283568
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 0.500 2.115
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.472 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.956 0.482 2.057
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.116
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
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 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.946 0.470 2.036
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 0.899 0.439 1.939
29 0.624 0.958 0.475 2.057
30 0.628 0.979 0.496 2.104
31 0.622 0.962 0.485 2.069
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 4.227
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 3.006 0.006 4.247
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.215
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 1.240 2.970 0.010 4.219
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.988 0.005 4.227
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 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 2.998 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.947 0.006 4.194
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 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.952 0.007 4.200
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 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 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.230 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.241 2.990 0.007 4.238
93 1.231 3.007 0.005 4.242
94 1.235 2.953 0.005 4.194
95 1.233 2.999 0.005 4.237
96 1.244 2.986 0.010 4.241
97 1.244 2.953 0.011 4.208
98 1.245 2.960 0.011 4.216
99 1.243 2.963 0.010 4.216
100 1.237 2.964 0.010 4.211
101 1.254 2.926 0.016 4.196
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.148 0.006 0.000 0.154
116 0.148 0.005 0.000 0.153
117 0.163 0.006 0.000 0.170
--------------------------------------------------
tot 108.13 239.29 16.11 363.53
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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): 1053.053
User time (sec): 864.168
System time (sec): 188.884
Elapsed time (sec): 1054.707
Maximum memory used (kb): 944208.
Average memory used (kb): N/A
Minor page faults: 305190
Major page faults: 0
Voluntary context switches: 23526