./iterations/neb0_image02_iter3_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 20:11:37
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.345 0.536- 39 1.64 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 0.327 0.590 0.617- 39 1.62 99 1.64 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 0.817 0.655 0.650- 92 1.62 97 1.64 82 1.66 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.855 0.545- 90 1.64 82 1.65 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 1.61 78 1.62 96 1.65 76 1.67
31 0.574 0.510 0.698- 100 1.56 92 1.61 95 1.61 94 1.85
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 1.59 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 1.68
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 0.200 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 0.411 0.594 0.678- 10 1.65 31 1.85
95 0.571 0.345 0.691- 30 1.61 31 1.61
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 1.64
100 0.631 0.533 0.759- 115 0.93 31 1.56
101 0.379 0.683 0.795- 116 0.96 117 1.14
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 0.722 0.535 0.772- 100 0.93
116 0.462 0.636 0.805- 101 0.96
117 0.334 0.701 0.751- 101 1.14
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
0.302929930 0.087951740 0.608727990
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345288510 0.345071170 0.536210790
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.326553000 0.590130010 0.616799770
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346135710 0.838874260 0.539103510
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814407130 0.120978250 0.616747250
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839026490 0.352466660 0.535924590
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.816519300 0.654973790 0.650226480
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841810480 0.854893270 0.544572440
0.964846890 0.385892130 0.651247270
0.543833510 0.217280860 0.648568790
0.574446980 0.510056020 0.697684680
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.298409210 0.186225030 0.552058970
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.359411870 0.436062770 0.594554360
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199131070 0.407183660 0.513111950
0.267386660 0.070075480 0.356091680
0.152327070 0.068428650 0.637811640
0.014060210 0.144516440 0.335923740
0.897599880 0.228787810 0.658529900
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.379088180 0.687992140 0.564208090
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.377327040 0.944936930 0.591182430
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187261110 0.862630830 0.519410050
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.917821360 0.534981650 0.679305540
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785383910 0.200472510 0.556178750
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924702680 0.426800800 0.585838310
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706320680 0.434908580 0.514356500
0.758857240 0.097326340 0.359627710
0.667656760 0.099159430 0.650564040
0.508313220 0.185781620 0.337721450
0.393846070 0.152468450 0.661691030
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.840234310 0.717061110 0.585162450
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.886942910 0.977529580 0.593668580
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693591830 0.905567620 0.519041990
0.776272950 0.621851440 0.359577360
0.667777860 0.580289790 0.649280760
0.520238550 0.681272050 0.334016810
0.411136620 0.594375870 0.678011000
0.570700030 0.345306140 0.690804150
0.539596180 0.263097400 0.580776560
0.827330080 0.776772260 0.698153070
0.120814600 0.367035360 0.674208490
0.169830780 0.642612740 0.629202600
0.631048610 0.533231200 0.759092140
0.378852080 0.683014210 0.795049170
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
0.614873860 0.224259740 0.558012450
0.082080500 0.011757490 0.619617940
0.766402830 0.855130980 0.694179330
0.150092520 0.271084620 0.676285920
0.127971120 0.609965740 0.664377780
0.721794920 0.534879870 0.771902890
0.462245990 0.635872450 0.805354180
0.333694600 0.701457320 0.750937480
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
0.30292993 0.08795174 0.60872799
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34528851 0.34507117 0.53621079
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.32655300 0.59013001 0.61679977
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34613571 0.83887426 0.53910351
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81440713 0.12097825 0.61674725
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83902649 0.35246666 0.53592459
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81651930 0.65497379 0.65022648
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84181048 0.85489327 0.54457244
0.96484689 0.38589213 0.65124727
0.54383351 0.21728086 0.64856879
0.57444698 0.51005602 0.69768468
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29840921 0.18622503 0.55205897
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35941187 0.43606277 0.59455436
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19913107 0.40718366 0.51311195
0.26738666 0.07007548 0.35609168
0.15232707 0.06842865 0.63781164
0.01406021 0.14451644 0.33592374
0.89759988 0.22878781 0.65852990
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.37908818 0.68799214 0.56420809
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37732704 0.94493693 0.59118243
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18726111 0.86263083 0.51941005
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.91782136 0.53498165 0.67930554
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78538391 0.20047251 0.55617875
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92470268 0.42680080 0.58583831
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70632068 0.43490858 0.51435650
0.75885724 0.09732634 0.35962771
0.66765676 0.09915943 0.65056404
0.50831322 0.18578162 0.33772145
0.39384607 0.15246845 0.66169103
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84023431 0.71706111 0.58516245
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88694291 0.97752958 0.59366858
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69359183 0.90556762 0.51904199
0.77627295 0.62185144 0.35957736
0.66777786 0.58028979 0.64928076
0.52023855 0.68127205 0.33401681
0.41113662 0.59437587 0.67801100
0.57070003 0.34530614 0.69080415
0.53959618 0.26309740 0.58077656
0.82733008 0.77677226 0.69815307
0.12081460 0.36703536 0.67420849
0.16983078 0.64261274 0.62920260
0.63104861 0.53323120 0.75909214
0.37885208 0.68301421 0.79504917
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
0.61487386 0.22425974 0.55801245
0.08208050 0.01175749 0.61961794
0.76640283 0.85513098 0.69417933
0.15009252 0.27108462 0.67628592
0.12797112 0.60996574 0.66437778
0.72179492 0.53487987 0.77190289
0.46224599 0.63587245 0.80535418
0.33369460 0.70145732 0.75093748
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.95184618 0.85702990 14.26108456
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36460173 3.36248390 12.56217480
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.18203693 5.75041566 14.45018764
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37285712 8.17425923 12.62994452
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93584369 1.17885078 14.44895721
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17574261 3.43454792 12.55546980
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.95642535 6.38227420 15.23329790
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20287070 8.33035359 12.75806886
9.40177685 3.76025640 15.25721264
5.29928775 2.11725423 15.19446207
5.59759520 4.97014908 16.34513342
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.90779483 1.81463628 12.93346089
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.50222427 4.24913517 13.92902929
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94039687 3.96772788 12.02102257
2.60550118 0.68283790 8.34240193
1.48432371 0.66679066 14.94244700
0.13700719 1.40821444 7.86991389
8.74650046 2.22938163 15.42782777
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.69395653 6.70401557 13.21808659
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67679542 9.20776783 13.85003279
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82473218 8.40575085 12.16857244
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.94354503 5.21303239 15.91455281
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65303214 1.95346829 13.02997778
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.01059882 4.15888357 13.72483246
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88261473 4.23788837 12.05017949
7.39454778 0.94837900 8.42524291
6.50586112 0.96624122 15.24120615
4.95316668 1.81031556 7.91203006
3.83776214 1.48570137 15.50188571
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.18751199 6.98727292 13.70899863
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64265554 9.52536104 13.90827752
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75858074 8.82414067 12.15994965
7.56425203 6.05951942 8.42406333
6.50704116 5.65452941 15.21114188
5.06937091 6.63853286 7.82523894
4.00624679 5.79178868 15.88422474
5.56108372 3.36477353 16.18393857
5.25799785 2.56370526 13.60624740
8.06176905 7.56911747 16.35610671
1.17725612 3.57651000 15.79514076
1.65488547 6.26182417 14.74075717
6.14913959 5.19597545 17.78376775
3.69165590 6.65550903 18.62615754
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
5.99152765 2.18525867 13.07293711
0.79981866 0.11456874 14.51621082
7.46807442 8.33266991 16.26301121
1.46254954 2.64153528 15.84381012
1.24699154 5.94370136 15.56483003
7.03340067 5.21204061 18.08389390
4.50427285 6.19614463 18.86758002
3.25162696 6.83522459 17.59272298
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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 1345
Maximum index for augmentation-charges 1360 (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) : 0.4228878E+04 (-0.2386153E+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 = 45878.38368038
-Hartree energ DENC = -75986.42723699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.52024436
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01960760
eigenvalues EBANDS = -1935.63944813
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.87754843 eV
energy without entropy = 4228.89715603 energy(sigma->0) = 4228.88408430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4659454E+04 (-0.4559185E+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 = 45878.38368038
-Hartree energ DENC = -75986.42723699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.52024436
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01169725
eigenvalues EBANDS = -6595.12503670
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.57673528 eV
energy without entropy = -430.58843254 energy(sigma->0) = -430.58063437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5116983E+03 (-0.5094823E+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 = 45878.38368038
-Hartree energ DENC = -75986.42723699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.52024436
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159839
eigenvalues EBANDS = -7106.82325093
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.27504838 eV
energy without entropy = -942.28664678 energy(sigma->0) = -942.27891451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1219247E+02 (-0.1214785E+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 = 45878.38368038
-Hartree energ DENC = -75986.42723699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.52024436
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -7119.01571731
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.46751729 eV
energy without entropy = -954.47911315 energy(sigma->0) = -954.47138258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4020229E+00 (-0.4015143E+00)
number of electron 559.9999650 magnetization
augmentation part 51.9148700 magnetization
Broyden mixing:
rms(total) = 0.81381E+01 rms(broyden)= 0.81324E+01
rms(prec ) = 0.84505E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.38368038
-Hartree energ DENC = -75986.42723699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.52024436
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -7119.41774023
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.86954023 eV
energy without entropy = -954.88113607 energy(sigma->0) = -954.87340551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1085164E+03 (-0.4728307E+02)
number of electron 559.9999710 magnetization
augmentation part 42.2535825 magnetization
Broyden mixing:
rms(total) = 0.37720E+01 rms(broyden)= 0.37697E+01
rms(prec ) = 0.38049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
1.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.38368038
-Hartree energ DENC = -77297.06153825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.57218717
PAW double counting = 45942.74437089 -45546.19207176
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5760.52848712
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35309187 eV
energy without entropy = -846.36468769 energy(sigma->0) = -846.35695715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.5093240E+00 (-0.1436326E+01)
number of electron 559.9999713 magnetization
augmentation part 41.5788161 magnetization
Broyden mixing:
rms(total) = 0.14628E+01 rms(broyden)= 0.14626E+01
rms(prec ) = 0.14912E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.2769 1.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.38368038
-Hartree energ DENC = -77507.31228847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.62761349
PAW double counting = 65627.75004290 -65230.89256414
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5561.12901882
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.84376784 eV
energy without entropy = -845.85536368 energy(sigma->0) = -845.84763312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3479846E+00 (-0.9494717E-01)
number of electron 559.9999711 magnetization
augmentation part 41.7860067 magnetization
Broyden mixing:
rms(total) = 0.59700E+00 rms(broyden)= 0.59698E+00
rms(prec ) = 0.61461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5602
1.0863 1.0863 2.5082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.38368038
-Hartree energ DENC = -77607.72901022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.59987430
PAW double counting = 75672.30550175 -75275.52821801
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5464.25637822
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.49578319 eV
energy without entropy = -845.50737904 energy(sigma->0) = -845.49964848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.5118462E-01 (-0.4320416E-01)
number of electron 559.9999712 magnetization
augmentation part 41.7142012 magnetization
Broyden mixing:
rms(total) = 0.89213E-01 rms(broyden)= 0.89169E-01
rms(prec ) = 0.10021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
2.5199 1.3792 1.0331 1.0331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.38368038
-Hartree energ DENC = -77735.80283461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.49791228
PAW double counting = 83590.76499448 -83194.56953005
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5341.44758790
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.44459858 eV
energy without entropy = -845.45619442 energy(sigma->0) = -845.44846386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4150512E-02 (-0.7105637E-02)
number of electron 559.9999712 magnetization
augmentation part 41.6738497 magnetization
Broyden mixing:
rms(total) = 0.59292E-01 rms(broyden)= 0.59264E-01
rms(prec ) = 0.68439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3906
2.5500 1.6642 1.0252 1.0252 0.6883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.38368038
-Hartree energ DENC = -77759.32111811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01632591
PAW double counting = 83118.60255818 -82722.37174413
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5318.48721816
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.44874909 eV
energy without entropy = -845.46034494 energy(sigma->0) = -845.45261437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1578606E-02 (-0.7906794E-03)
number of electron 559.9999712 magnetization
augmentation part 41.6854903 magnetization
Broyden mixing:
rms(total) = 0.32165E-01 rms(broyden)= 0.32161E-01
rms(prec ) = 0.42083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
2.5210 2.2426 1.0157 1.0157 1.0116 1.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.38368038
-Hartree energ DENC = -77772.02473980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14148653
PAW double counting = 82892.18015469 -82495.86348988
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5305.99302924
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.44717048 eV
energy without entropy = -845.45876633 energy(sigma->0) = -845.45103577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.2501908E-03 (-0.6505230E-03)
number of electron 559.9999712 magnetization
augmentation part 41.6859720 magnetization
Broyden mixing:
rms(total) = 0.11849E-01 rms(broyden)= 0.11838E-01
rms(prec ) = 0.21980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5236
3.0166 2.5161 1.1593 1.1593 0.9018 0.9562 0.9562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.38368038
-Hartree energ DENC = -77789.79125687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28564353
PAW double counting = 82596.56901428 -82200.18678549
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5288.43598297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.44692029 eV
energy without entropy = -845.45851614 energy(sigma->0) = -845.45078558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2614244E-02 (-0.4872895E-03)
number of electron 559.9999712 magnetization
augmentation part 41.6904050 magnetization
Broyden mixing:
rms(total) = 0.13130E-01 rms(broyden)= 0.13123E-01
rms(prec ) = 0.17583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
3.1135 2.5473 1.1904 1.1904 1.2166 1.1431 0.8986 0.8986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.38368038
-Hartree energ DENC = -77805.09412467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37141148
PAW double counting = 82491.93643898 -82095.50386720
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5273.27184034
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.44953454 eV
energy without entropy = -845.46113039 energy(sigma->0) = -845.45339982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4275192E-02 (-0.3392258E-03)
number of electron 559.9999712 magnetization
augmentation part 41.6892598 magnetization
Broyden mixing:
rms(total) = 0.86428E-02 rms(broyden)= 0.86318E-02
rms(prec ) = 0.11651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5219
3.3235 2.5285 1.6602 1.1170 1.1170 0.8686 1.0670 1.0077 1.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.38368038
-Hartree energ DENC = -77813.68865929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39716568
PAW double counting = 82558.83656069 -82162.41051101
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5264.70081302
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45380973 eV
energy without entropy = -845.46540558 energy(sigma->0) = -845.45767501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3338403E-02 (-0.7876977E-04)
number of electron 559.9999712 magnetization
augmentation part 41.6878001 magnetization
Broyden mixing:
rms(total) = 0.38119E-02 rms(broyden)= 0.38074E-02
rms(prec ) = 0.62006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7005
4.6522 2.7519 2.4378 1.1280 1.1280 1.0857 1.0857 0.9388 0.8986 0.8986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.38368038
-Hartree energ DENC = -77820.18802477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42504023
PAW double counting = 82604.90879327 -82208.48670689
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5258.22869719
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.45714813 eV
energy without entropy = -845.46874398 energy(sigma->0) = -845.46101342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3193060E-02 (-0.5412436E-04)
number of electron 559.9999712 magnetization
augmentation part 41.6866368 magnetization
Broyden mixing:
rms(total) = 0.36380E-02 rms(broyden)= 0.36358E-02
rms(prec ) = 0.43856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7437
5.5204 2.8303 2.4794 1.1056 1.1056 1.2152 1.1543 1.0337 1.0337 0.8511
0.8511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.38368038
-Hartree energ DENC = -77826.31780268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43536072
PAW double counting = 82646.24417974 -82249.82799873
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5252.10652746
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46034119 eV
energy without entropy = -845.47193704 energy(sigma->0) = -845.46420648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1059906E-02 (-0.2178397E-04)
number of electron 559.9999712 magnetization
augmentation part 41.6868086 magnetization
Broyden mixing:
rms(total) = 0.25334E-02 rms(broyden)= 0.25314E-02
rms(prec ) = 0.30419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6885
5.6944 2.8338 2.4514 1.4843 1.1726 1.1726 1.0169 1.0169 1.0483 0.9337
0.7188 0.7188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.38368038
-Hartree energ DENC = -77827.69987362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43252637
PAW double counting = 82641.33750308 -82244.92169776
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5250.72230639
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46140110 eV
energy without entropy = -845.47299695 energy(sigma->0) = -845.46526638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.7374560E-03 (-0.3786734E-05)
number of electron 559.9999712 magnetization
augmentation part 41.6870322 magnetization
Broyden mixing:
rms(total) = 0.18461E-02 rms(broyden)= 0.18459E-02
rms(prec ) = 0.22209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8061
6.5092 3.0466 2.4473 2.4150 0.9707 0.9707 1.1662 1.1662 1.0597 1.0597
0.9142 0.9142 0.8398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.38368038
-Hartree energ DENC = -77828.21605894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42852251
PAW double counting = 82627.04873969 -82230.63252013
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5250.20326890
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46213855 eV
energy without entropy = -845.47373441 energy(sigma->0) = -845.46600384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.6791998E-03 (-0.4892420E-05)
number of electron 559.9999712 magnetization
augmentation part 41.6873636 magnetization
Broyden mixing:
rms(total) = 0.90116E-03 rms(broyden)= 0.90045E-03
rms(prec ) = 0.10613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8543
7.2411 3.4547 2.5839 2.5041 1.0453 1.0453 1.1618 1.1618 1.0860 1.0860
0.8479 0.8479 0.9467 0.9467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.38368038
-Hartree energ DENC = -77828.96797771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42627462
PAW double counting = 82621.83026194 -82225.41420415
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5249.44961969
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46281775 eV
energy without entropy = -845.47441361 energy(sigma->0) = -845.46668304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2787
total energy-change (2. order) :-0.1344649E-03 (-0.4822630E-05)
number of electron 559.9999712 magnetization
augmentation part 41.6871136 magnetization
Broyden mixing:
rms(total) = 0.83491E-03 rms(broyden)= 0.83333E-03
rms(prec ) = 0.91280E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8193
7.5445 3.6380 2.7281 2.4765 1.2126 1.2126 1.0100 1.0100 1.1205 1.1205
0.9180 0.9180 0.8367 0.7716 0.7716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.38368038
-Hartree energ DENC = -77829.15625942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42832114
PAW double counting = 82622.56158001 -82226.14586503
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5249.26317615
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46295222 eV
energy without entropy = -845.47454807 energy(sigma->0) = -845.46681750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3574992E-04 (-0.5821623E-06)
number of electron 559.9999712 magnetization
augmentation part 41.6872288 magnetization
Broyden mixing:
rms(total) = 0.63235E-03 rms(broyden)= 0.63229E-03
rms(prec ) = 0.68566E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8065
7.5799 3.7709 2.7661 2.4194 1.5625 1.2241 1.2241 0.9822 0.9822 1.0299
1.0299 0.9116 0.9116 0.8135 0.8484 0.8484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.38368038
-Hartree energ DENC = -77829.19283405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42837722
PAW double counting = 82622.71839449 -82226.30182223
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5249.22755062
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46298797 eV
energy without entropy = -845.47458382 energy(sigma->0) = -845.46685325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2137739E-04 (-0.2285577E-06)
number of electron 559.9999712 magnetization
augmentation part 41.6872653 magnetization
Broyden mixing:
rms(total) = 0.35184E-03 rms(broyden)= 0.35176E-03
rms(prec ) = 0.39286E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8790
7.8049 4.5323 2.9154 2.4837 2.1494 1.0163 1.0163 1.1870 1.1870 1.1142
1.0588 1.0588 0.9111 0.8739 0.8739 0.8800 0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.38368038
-Hartree energ DENC = -77829.21055288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42881013
PAW double counting = 82624.49295215 -82228.07597965
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5249.21068632
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46300935 eV
energy without entropy = -845.47460520 energy(sigma->0) = -845.46687463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1664062E-04 (-0.2947523E-06)
number of electron 559.9999712 magnetization
augmentation part 41.6872378 magnetization
Broyden mixing:
rms(total) = 0.13466E-03 rms(broyden)= 0.13432E-03
rms(prec ) = 0.15716E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8599
7.8956 4.6489 2.8339 2.5473 2.1932 1.5180 1.0274 1.0274 1.1413 1.1413
1.1027 1.1027 0.9452 0.9452 0.9432 0.8079 0.8289 0.8289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.38368038
-Hartree energ DENC = -77829.25712214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42976017
PAW double counting = 82625.04660088 -82228.62920047
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5249.16551165
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46302599 eV
energy without entropy = -845.47462184 energy(sigma->0) = -845.46689127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2508357E-05 (-0.6718950E-07)
number of electron 559.9999712 magnetization
augmentation part 41.6872378 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.38368038
-Hartree energ DENC = -77829.28350132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43001740
PAW double counting = 82625.26917489 -82228.85191978
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5249.13924691
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.46302849 eV
energy without entropy = -845.47462435 energy(sigma->0) = -845.46689378
--------------------------------------------------------------------------------------------------------
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 -90.2522 2 -90.2656 3 -90.1817 4 -89.9528 5 -89.9907
6 -90.2035 7 -90.2921 8 -90.1297 9 -90.2070 10 -89.8437
11 -89.9245 12 -90.3620 13 -90.1906 14 -90.2190 15 -90.4079
16 -90.2465 17 -91.1506 18 -89.9698 19 -90.3347 20 -90.1750
21 -90.4139 22 -90.1935 23 -90.1387 24 -90.6236 25 -89.9475
26 -90.5191 27 -90.1691 28 -91.1627 29 -90.7473 30 -90.6751
31 -90.7234 32 -75.4467 33 -76.2448 34 -76.1252 35 -75.9325
36 -76.4631 37 -76.0588 38 -76.1176 39 -75.7231 40 -76.0533
41 -76.1609 42 -76.0599 43 -75.6279 44 -76.1508 45 -76.2549
46 -76.1524 47 -76.7225 48 -75.4761 49 -75.9106 50 -76.0764
51 -76.0146 52 -76.4291 53 -76.1529 54 -76.1335 55 -76.1393
56 -76.0402 57 -76.2598 58 -76.0393 59 -76.2775 60 -76.0741
61 -76.0313 62 -76.4977 63 -75.4788 64 -76.4575 65 -76.1086
66 -76.8863 67 -76.5191 68 -76.3741 69 -76.0897 70 -76.5432
71 -76.0628 72 -76.3053 73 -76.0477 74 -76.4928 75 -76.2301
76 -76.7478 77 -76.2494 78 -76.3400 79 -75.5072 80 -76.0544
81 -76.0646 82 -76.4942 83 -76.5017 84 -76.1882 85 -76.1326
86 -76.9027 87 -76.0385 88 -76.4710 89 -76.0297 90 -76.4289
91 -76.1365 92 -76.3311 93 -76.1483 94 -75.5060 95 -76.7566
96 -76.5275 97 -76.2777 98 -76.3298 99 -75.9126 100 -76.8589
101 -74.5147 102 -38.9351 103 -40.6767 104 -38.9711 105 -40.6275
106 -38.9525 107 -40.7297 108 -38.9833 109 -40.7094 110 -40.4523
111 -40.2703 112 -40.5444 113 -40.2230 114 -40.0708 115 -41.6170
116 -39.0495 117 -37.8145
E-fermi : -1.0389 XC(G=0): -6.1538 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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259 -3.0533 2.00000
260 -3.0281 2.00000
261 -3.0211 2.00000
262 -2.9926 2.00000
263 -2.9842 2.00000
264 -2.9532 2.00000
265 -2.9442 2.00000
266 -2.8767 2.00000
267 -2.8343 2.00000
268 -2.8144 2.00000
269 -2.7871 2.00000
270 -2.7278 2.00000
271 -2.6792 2.00000
272 -2.6343 2.00000
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274 -2.5653 2.00000
275 -2.5593 2.00000
276 -2.4996 2.00000
277 -2.4255 2.00000
278 -2.3923 2.00000
279 -1.9837 2.00000
280 -1.2073 2.00004
281 2.5545 -0.00000
282 3.1258 -0.00000
283 3.5864 -0.00000
284 3.9028 -0.00000
285 4.3725 0.00000
286 4.4359 0.00000
287 4.4608 0.00000
288 4.5772 0.00000
289 4.6223 0.00000
290 4.6617 0.00000
291 4.8195 0.00000
292 4.8743 0.00000
293 5.1532 0.00000
294 5.1803 0.00000
295 5.2181 0.00000
296 5.2570 0.00000
297 5.3296 0.00000
298 5.3804 0.00000
299 5.4296 0.00000
300 5.4762 0.00000
301 5.5538 0.00000
302 5.5997 0.00000
303 5.7001 0.00000
304 5.7824 0.00000
305 5.8304 0.00000
306 5.8872 0.00000
307 5.9535 0.00000
308 5.9833 0.00000
309 6.0699 0.00000
310 6.1067 0.00000
311 6.2041 0.00000
312 6.2371 0.00000
313 6.2529 0.00000
314 6.2980 0.00000
315 6.3563 0.00000
316 6.3740 0.00000
317 6.3828 0.00000
318 6.4212 0.00000
319 6.4410 0.00000
320 6.4766 0.00000
321 6.5405 0.00000
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323 6.6006 0.00000
324 6.6049 0.00000
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326 6.6627 0.00000
327 6.6958 0.00000
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331 6.8316 0.00000
332 6.8619 0.00000
333 6.8846 0.00000
334 6.9007 0.00000
335 6.9380 0.00000
336 6.9495 0.00000
337 6.9814 0.00000
338 7.0530 0.00000
339 7.0725 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9689 2.00000
3 -21.8669 2.00000
4 -21.7488 2.00000
5 -21.6513 2.00000
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334 6.9511 0.00000
335 6.9750 0.00000
336 6.9902 0.00000
337 7.0134 0.00000
338 7.0315 0.00000
339 7.0885 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
19.203 26.797 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.797 37.399 -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
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-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 -0.017 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 57496.25660 57501.19189-69119.25347 -43.35764 392.55861 -134.14547
Hartree 67485.50206 67216.35840-56872.50113 14.46446 434.92332 -104.74465
E(xc) -2610.53164 -2609.13800 -2610.79456 0.49723 -0.25021 -0.17622
Local ************************118088.27391 35.36705 -849.22498 216.32487
n-local -802.25763 -794.39071 -777.32677 -8.89392 -4.18758 0.65426
augment 335.64964 332.16490 329.74484 0.85379 1.85765 1.30298
Kinetic 10530.85095 10476.64490 10437.25897 12.53433 29.38482 15.83592
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6388414 -23.3680041 -41.0010192 11.4652880 5.0616255 -4.9483010
in kB -14.8649529 -16.8306095 -29.5306412 8.2577778 3.6455934 -3.5639724
external PRESSURE = -20.4087345 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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0.926E+02 -.152E+03 -.703E+03 -.107E+03 0.175E+03 0.676E+03 0.146E+02 -.230E+02 0.269E+02 0.106E-04 0.355E-03 0.968E-03
-.236E+02 -.207E+02 -.929E+03 -.284E+01 0.245E+02 0.951E+03 0.248E+02 -.310E+01 -.196E+02 -.327E-03 0.199E-03 0.991E-03
0.961E+02 -.973E+02 -.672E+03 -.122E+03 0.114E+03 0.694E+03 0.228E+02 -.151E+02 -.238E+02 -.672E-03 0.429E-03 0.934E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.534E+00 -.284E-04 -.100E-03 -.483E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.239E-04 -.144E-04 -.161E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 -.181E-04 -.459E-04 -.522E-05
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.192E-04 0.791E-04 -.195E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 -.240E-04 -.989E-04 -.174E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.518E-04 -.328E-04 -.102E-03
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.435E-04 -.686E-04 0.331E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.430E-04 0.939E-04 -.130E-03
-.339E+02 0.381E+02 -.268E+02 0.397E+02 -.411E+02 0.223E+02 -.576E+01 0.294E+01 0.444E+01 0.730E-04 -.799E-04 -.482E-04
0.459E+02 0.540E+02 -.964E+02 -.518E+02 -.586E+02 0.931E+02 0.582E+01 0.460E+01 0.335E+01 0.438E-04 -.344E-04 0.875E-04
0.477E+02 -.761E+02 -.145E+03 -.527E+02 0.828E+02 0.145E+03 0.499E+01 -.661E+01 0.538E+00 -.378E-04 -.386E-04 0.116E-03
-.262E+02 0.752E+02 -.163E+03 0.288E+02 -.829E+02 0.164E+03 -.256E+01 0.774E+01 -.522E+00 0.360E-04 0.666E-04 0.200E-03
0.283E+02 -.237E+01 -.204E+03 -.319E+02 -.230E+00 0.211E+03 0.366E+01 0.259E+01 -.698E+01 0.512E-04 0.627E-04 0.172E-03
-.914E+02 -.165E+01 -.171E+03 0.102E+03 0.198E+01 0.175E+03 -.896E+01 -.200E+00 -.330E+01 -.128E-03 0.465E-04 0.523E-04
-.551E+02 0.252E+02 -.135E+03 0.625E+02 -.294E+02 0.136E+03 -.702E+01 0.392E+01 -.266E+01 -.113E-03 0.457E-04 0.672E-04
0.422E+02 -.340E+02 -.812E+02 -.411E+02 0.333E+02 0.811E+02 0.209E+01 -.912E+00 0.403E+01 -.532E-04 0.566E-04 0.212E-03
-----------------------------------------------------------------------------------------------
-.117E+03 -.347E+02 0.101E+03 0.412E-12 0.192E-12 0.317E-11 0.117E+03 0.348E+02 -.101E+03 -.113E-02 0.144E-02 0.211E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.010493 0.078841 0.103314
3.64319 1.18663 7.19093 -0.078863 -0.051391 -0.046074
2.95185 0.85703 14.26108 0.005969 -0.013583 -0.031200
0.98016 3.85214 3.50165 -0.003087 -0.026116 0.000666
0.91191 3.70066 10.83196 -0.066424 0.521534 -0.588044
3.42637 3.59238 5.35134 -0.005933 0.013447 -0.051486
3.36460 3.36248 12.56217 -0.023053 0.046396 0.038989
1.25716 6.12920 8.94385 -0.108600 -0.232163 0.266765
3.70061 6.06168 7.17946 -0.040462 -0.000402 0.072833
3.18204 5.75042 14.45019 0.659858 -0.134988 0.595667
1.10768 8.70983 3.42919 -0.003265 -0.005658 -0.010757
0.86185 8.51466 10.85531 0.356853 -0.163552 -0.031831
3.50580 8.47334 5.34819 -0.025059 -0.027337 -0.055349
3.37286 8.17426 12.62994 0.008684 -0.014395 0.030621
6.08976 1.66641 9.05526 0.029925 -0.041408 -0.201975
8.47391 0.94253 7.21552 0.080584 -0.031595 -0.080829
7.93584 1.17885 14.44896 -0.000846 -0.016675 -0.031902
5.81565 3.57445 3.47499 0.049100 -0.010051 0.019191
5.84833 4.11701 10.79491 -0.294839 0.847479 -0.174562
8.25403 3.36542 5.37144 0.012948 0.058596 -0.058099
8.17574 3.43455 12.55547 0.030638 -0.004876 -0.037680
6.16166 6.59339 9.01815 -0.059251 -0.078040 0.132630
8.53625 5.87040 7.14229 0.066589 0.025228 0.050487
7.95643 6.38227 15.23330 0.222845 0.160068 -0.062624
5.88685 8.45173 3.45303 0.040096 0.004131 0.030366
5.75108 8.99104 10.84739 0.336696 -0.668317 0.585212
8.35242 8.26439 5.29994 0.010190 0.009522 -0.080992
8.20287 8.33035 12.75807 0.026029 0.016202 -0.056753
9.40178 3.76026 15.25721 0.103260 -0.025535 -0.096005
5.29929 2.11725 15.19446 -0.139821 -0.319176 -0.219156
5.59760 4.97015 16.34513 -3.548702 1.264143 -2.951089
0.69799 0.14651 2.41642 -0.013437 -0.013344 0.010097
0.79461 0.27824 10.26788 -0.118916 0.009473 -0.073186
2.93808 2.34424 6.28344 0.006184 0.015025 0.019995
2.90779 1.81464 12.93346 0.018855 -0.041197 -0.033280
1.50512 2.61629 2.51596 0.003846 0.035019 0.000705
1.52236 2.69321 9.71735 -0.028829 -0.180647 -0.091643
4.07524 4.76882 6.27120 0.020521 -0.077924 -0.023210
3.50222 4.24914 13.92903 -0.043012 -0.161379 -0.162155
4.53334 3.00847 4.30796 0.040919 -0.020423 -0.005286
4.37021 3.65170 11.25589 -0.464269 -0.701000 1.164532
2.17067 4.24195 4.54961 -0.046305 0.021305 0.003649
1.94040 3.96773 12.02102 -0.023039 -0.002568 -0.026077
2.60550 0.68284 8.34240 0.034459 -0.005372 -0.031383
1.48432 0.66679 14.94245 -0.035524 0.014952 0.028472
0.13701 1.40821 7.86991 -0.046768 0.025151 -0.042603
8.74650 2.22938 15.42783 -0.035381 0.044608 0.039632
0.49536 5.06854 2.56549 -0.007062 -0.013570 0.012094
0.69133 5.13438 10.09884 -0.296839 0.186732 -0.504248
3.00486 7.23003 6.27931 -0.013537 0.057913 -0.022864
3.69396 6.70402 13.21809 -0.020431 -0.000443 -0.035582
1.61609 7.42942 2.49391 0.005908 0.000203 0.012177
1.40408 7.58213 9.65039 -0.035587 0.126468 0.024947
4.11017 9.66701 6.28089 0.020022 -0.032373 0.009191
3.67680 9.20777 13.85003 0.006970 0.019707 -0.016308
4.64460 7.88531 4.34328 0.021024 0.003844 0.016754
4.28641 8.47814 11.32577 0.220553 0.035597 -0.120119
2.27596 9.10900 4.49739 -0.020884 0.024951 0.019010
1.82473 8.40575 12.16857 -0.026634 0.011904 -0.013414
2.70045 5.62431 8.39224 0.073679 0.020979 -0.086581
0.28041 6.25708 7.65577 -0.022683 0.063819 -0.096471
8.94355 5.21303 15.91455 0.019552 -0.085228 0.192957
5.43753 9.62382 2.44379 0.010552 -0.008777 0.001975
5.60880 0.78033 10.33861 0.076197 -0.046256 0.244264
7.96584 1.89758 6.00423 -0.028146 0.031535 0.025151
7.65303 1.95347 13.02998 0.017481 0.005037 0.001092
6.33914 2.30596 2.53196 -0.010379 0.021421 -0.004071
6.42018 3.16217 9.60558 0.088411 -0.060318 0.183865
8.56655 4.33340 6.63840 -0.013535 -0.095132 -0.047343
9.01060 4.15888 13.72483 -0.018852 -0.008275 -0.041090
9.50238 3.20729 4.35038 0.057811 -0.030312 -0.012465
9.22310 3.17975 11.40751 1.073843 -0.333422 -1.730887
6.98005 3.94776 4.55312 -0.051729 0.013329 -0.002170
6.88261 4.23789 12.05018 0.014637 0.015264 0.007137
7.39455 0.94838 8.42524 -0.088122 0.023074 0.070171
6.50586 0.96624 15.24121 0.032768 -0.001918 0.029499
4.95317 1.81032 7.91203 0.071419 0.014644 0.078515
3.83776 1.48570 15.50189 -0.025843 -0.014401 0.031689
5.40081 4.76328 2.47208 -0.007676 0.001891 -0.021941
5.72889 5.64051 10.25825 -0.180923 0.058261 -0.336750
8.05086 6.77733 5.88571 -0.035159 0.047453 -0.008572
8.18751 6.98727 13.70900 0.006930 0.022872 -0.060102
6.37924 7.16884 2.51406 0.012407 0.012521 0.002313
6.31915 8.09314 9.62248 -0.009396 0.118904 -0.063262
8.66875 9.20291 6.59193 0.009512 -0.030859 0.005557
8.64266 9.52536 13.90828 -0.004996 0.019129 0.019192
9.59971 8.13111 4.27945 0.069369 -0.026053 0.005428
9.12757 8.07245 11.38136 -0.740092 0.398978 1.692572
7.08244 8.86113 4.48485 -0.060118 0.038295 -0.015344
6.75858 8.82414 12.15995 0.006870 -0.001854 0.006079
7.56425 6.05952 8.42406 -0.016267 -0.008821 -0.016323
6.50704 5.65453 15.21114 0.297797 0.179640 -0.784126
5.06937 6.63853 7.82524 0.004618 0.019387 -0.058161
4.00625 5.79179 15.88422 2.340849 -1.179758 1.120410
5.56108 3.36477 16.18394 -0.095160 -0.644966 -0.169915
5.25800 2.56371 13.60625 0.003800 0.048129 -0.080503
8.06177 7.56912 16.35611 0.000697 0.008338 0.032634
1.17726 3.57651 15.79514 -0.009336 -0.002825 0.016250
1.65489 6.26182 14.74076 0.056441 0.036727 -0.028664
6.14914 5.19598 17.78377 -1.587127 0.711266 1.952130
3.69166 6.65551 18.62616 -3.525945 1.940423 -2.228170
1.00570 1.09031 2.51267 0.003112 -0.017476 -0.010480
1.94674 2.90037 1.69924 0.007443 -0.015696 -0.000408
0.93543 5.96285 2.56643 0.010001 0.010529 -0.008236
2.04724 7.67811 1.65985 0.000070 -0.015486 0.006766
5.77267 0.81621 2.53088 0.002575 -0.016816 -0.024697
6.71537 2.57148 1.67677 0.000577 -0.012678 0.008663
5.77530 5.68547 2.53725 0.013083 0.017672 -0.006897
6.76885 7.42156 1.66092 0.004361 -0.017963 0.010630
5.99153 2.18526 13.07294 0.039267 -0.015029 -0.028218
0.79982 0.11457 14.51621 0.006447 -0.001739 -0.001870
7.46807 8.33267 16.26301 0.003714 0.009529 0.015022
1.46255 2.64154 15.84381 0.017857 -0.003849 0.001020
1.24699 5.94370 15.56483 0.004213 -0.011039 0.067947
7.03340 5.21204 18.08389 1.758430 0.130678 0.453096
4.50427 6.19614 18.86758 0.365388 -0.293915 -1.502332
3.25163 6.83522 17.59272 3.173950 -1.601805 3.973798
-----------------------------------------------------------------------------------
total drift: 0.081092 0.079680 0.014535
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.4630284948 eV
energy without entropy= -845.4746243464 energy(sigma->0) = -845.46689378
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.606 0.927 0.473 2.005
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.625 0.970 0.491 2.087
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
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 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 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 2.062
30 0.628 0.978 0.496 2.101
31 0.621 0.962 0.492 2.075
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 3.000 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 4.251
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 2.990 0.006 4.231
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 1.232 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 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.956 0.006 4.202
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 1.241 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 4.221
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 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 1.233 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 4.214
91 1.231 3.008 0.005 4.244
92 1.240 3.000 0.007 4.247
93 1.231 3.007 0.005 4.242
94 1.240 2.903 0.005 4.147
95 1.234 3.003 0.005 4.242
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 2.958 0.011 4.214
100 1.229 3.041 0.010 4.280
101 1.231 2.903 0.009 4.143
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 0.160 0.007 0.001 0.167
116 0.154 0.006 0.000 0.160
117 0.112 0.003 0.000 0.115
--------------------------------------------------
tot 108.07 239.35 16.14 363.56
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1070.489
User time (sec): 873.578
System time (sec): 196.911
Elapsed time (sec): 1072.110
Maximum memory used (kb): 943704.
Average memory used (kb): N/A
Minor page faults: 314286
Major page faults: 0
Voluntary context switches: 24124