iterations/neb0_image02_iter24_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 03:28:22
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 1.64 94 1.67
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
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 47 1.65 76 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 1.66 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 0.856 0.544- 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 1.67 47 1.67
30 0.543 0.216 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.573 0.511 0.696- 92 1.62 95 1.63 100 1.63 94 1.69
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 0.152 0.069 0.638- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.230 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 0.565- 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- 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- 12 1.63 14 1.63
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.920 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 0.840 0.718 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 0.693 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.669 0.579 0.647- 31 1.62 24 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.422 0.587 0.680- 10 1.67 31 1.69
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 0.642 0.630- 114 0.97 10 1.63
100 0.629 0.533 0.761- 115 0.97 31 1.63
101 0.376 0.684 0.796- 117 0.98 116 1.00
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 0.271 0.676- 98 0.98
114 0.126 0.611 0.664- 99 0.97
115 0.728 0.533 0.768- 100 0.97
116 0.464 0.632 0.797- 101 1.00
117 0.365 0.685 0.754- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.128209070 0.127878220 0.385805960
0.373878220 0.121776770 0.306941700
0.302286310 0.087592600 0.608516630
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345298150 0.345613200 0.536417750
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.332857660 0.589138140 0.618794360
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346225310 0.838053900 0.539299550
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814432720 0.121171770 0.616688220
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838770040 0.352567780 0.535790750
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.817648110 0.655522990 0.650150950
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841801070 0.855565470 0.544408380
0.965418440 0.386048100 0.651023770
0.542981940 0.215720060 0.648488260
0.573031970 0.511254920 0.696420830
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299466310 0.186076690 0.551903250
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.359108690 0.435718790 0.594846100
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198764290 0.407048920 0.513308510
0.267386660 0.070075480 0.356091680
0.151519760 0.069356560 0.637701410
0.014060210 0.144516440 0.335923740
0.896955880 0.229593670 0.658512050
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.380025160 0.688032260 0.565390140
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376879790 0.944671070 0.591183570
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187211610 0.862764820 0.519554010
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.920031490 0.535814310 0.679802370
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785290970 0.200527920 0.556090570
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924023350 0.427441290 0.585794040
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706164080 0.435239560 0.514356410
0.758857240 0.097326340 0.359627710
0.667753650 0.097818530 0.650538570
0.508313220 0.185781620 0.337721450
0.393269380 0.150657260 0.661795750
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.840415460 0.717777140 0.585067090
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887052870 0.977951410 0.593595810
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693356480 0.905869540 0.519097690
0.776272950 0.621851440 0.359577360
0.669096220 0.579342090 0.647491350
0.520238550 0.681272050 0.334016810
0.421912880 0.586919370 0.679929550
0.567506290 0.344871290 0.690232340
0.539976020 0.264035260 0.580882600
0.828057770 0.777347740 0.698327750
0.121178820 0.366598050 0.673870160
0.176693720 0.642493860 0.630433750
0.629176150 0.533381870 0.761345350
0.375707850 0.684042370 0.795911260
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
0.615324370 0.225059750 0.558165650
0.081626150 0.012403550 0.619469660
0.767043390 0.855853120 0.694476020
0.149965750 0.270505050 0.675927610
0.125960070 0.610959040 0.663626750
0.727526270 0.532822890 0.768194300
0.463715270 0.632143980 0.796683330
0.365124370 0.685127400 0.754256120
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
0.30228631 0.08759260 0.60851663
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34529815 0.34561320 0.53641775
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33285766 0.58913814 0.61879436
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34622531 0.83805390 0.53929955
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81443272 0.12117177 0.61668822
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83877004 0.35256778 0.53579075
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81764811 0.65552299 0.65015095
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84180107 0.85556547 0.54440838
0.96541844 0.38604810 0.65102377
0.54298194 0.21572006 0.64848826
0.57303197 0.51125492 0.69642083
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29946631 0.18607669 0.55190325
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35910869 0.43571879 0.59484610
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19876429 0.40704892 0.51330851
0.26738666 0.07007548 0.35609168
0.15151976 0.06935656 0.63770141
0.01406021 0.14451644 0.33592374
0.89695588 0.22959367 0.65851205
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38002516 0.68803226 0.56539014
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37687979 0.94467107 0.59118357
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18721161 0.86276482 0.51955401
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92003149 0.53581431 0.67980237
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78529097 0.20052792 0.55609057
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92402335 0.42744129 0.58579404
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70616408 0.43523956 0.51435641
0.75885724 0.09732634 0.35962771
0.66775365 0.09781853 0.65053857
0.50831322 0.18578162 0.33772145
0.39326938 0.15065726 0.66179575
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84041546 0.71777714 0.58506709
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88705287 0.97795141 0.59359581
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69335648 0.90586954 0.51909769
0.77627295 0.62185144 0.35957736
0.66909622 0.57934209 0.64749135
0.52023855 0.68127205 0.33401681
0.42191288 0.58691937 0.67992955
0.56750629 0.34487129 0.69023234
0.53997602 0.26403526 0.58088260
0.82805777 0.77734774 0.69832775
0.12117882 0.36659805 0.67387016
0.17669372 0.64249386 0.63043375
0.62917615 0.53338187 0.76134535
0.37570785 0.68404237 0.79591126
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
0.61532437 0.22505975 0.55816565
0.08162615 0.01240355 0.61946966
0.76704339 0.85585312 0.69447602
0.14996575 0.27050505 0.67592761
0.12596007 0.61095904 0.66362675
0.72752627 0.53282289 0.76819430
0.46371527 0.63214398 0.79668333
0.36512437 0.68512740 0.75425612
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94557454 0.85353032 14.25613288
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36469567 3.36776562 12.56702339
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.24347155 5.74075056 14.49691625
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37373021 8.16626538 12.63453728
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93609304 1.18073650 14.44757428
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17324368 3.43553327 12.55233424
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.96742483 6.38762578 15.23152841
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20277900 8.33690372 12.75422532
9.40734621 3.76177622 15.25197656
5.29098978 2.10204530 15.19257544
5.58380689 4.98183154 16.31552435
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91809555 1.81319081 12.92981273
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.49926999 4.24578332 13.93586408
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93682285 3.96641493 12.02562751
2.60550118 0.68283790 8.34240193
1.47645703 0.67583251 14.93986457
0.13700719 1.40821444 7.86991389
8.74022512 2.23723419 15.42740958
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.70308677 6.70440651 13.24577928
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67243728 9.20517720 13.85005950
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82424984 8.40705649 12.17194509
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.96508125 5.22114610 15.92619239
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65212650 1.95400822 13.02791192
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00397921 4.16512471 13.72379532
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88108877 4.24111355 12.05017738
7.39454778 0.94837900 8.42524291
6.50680525 0.95317506 15.24060945
4.95316668 1.81031556 7.91203006
3.83214268 1.46805255 15.50433906
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.18927718 6.99425014 13.70676456
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64372702 9.52947148 13.90657269
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75628742 8.82708268 12.16125457
7.56425203 6.05951942 8.42406333
6.51988768 5.64529471 15.16922015
5.06937091 6.63853286 7.82523894
4.11125411 5.71913016 15.92917192
5.52996289 3.36053621 16.17054239
5.26169913 2.57284406 13.60873167
8.06885989 7.57472513 16.36019906
1.18080520 3.57224871 15.78721447
1.72176015 6.26066577 14.76960016
6.13089374 5.19744362 17.83655523
3.66101752 6.66552775 18.64635431
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
5.99591757 2.19305422 13.07652624
0.79539133 0.12086416 14.51273696
7.47431625 8.33970667 16.26996196
1.46131426 2.63588777 15.83541575
1.22739523 5.95338039 15.54723514
7.08924878 5.19199674 17.99701024
4.51858998 6.15981323 18.66444212
3.55788870 6.67610063 17.67047102
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 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) : 0.4230825E+04 (-0.2386309E+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 = 45832.08616422
-Hartree energ DENC = -75939.56060752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76424248
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01375843
eigenvalues EBANDS = -1934.51099605
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.82496110 eV
energy without entropy = 4230.83871953 energy(sigma->0) = 4230.82954724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4660953E+04 (-0.4560623E+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 = 45832.08616422
-Hartree energ DENC = -75939.56060752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76424248
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01108112
eigenvalues EBANDS = -6595.48910195
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.12830524 eV
energy without entropy = -430.13938636 energy(sigma->0) = -430.13199895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129698E+03 (-0.5107620E+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 = 45832.08616422
-Hartree energ DENC = -75939.56060752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76424248
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01166002
eigenvalues EBANDS = -7108.45952444
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.09814884 eV
energy without entropy = -943.10980886 energy(sigma->0) = -943.10203551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1225336E+02 (-0.1220716E+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 = 45832.08616422
-Hartree energ DENC = -75939.56060752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76424248
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01164317
eigenvalues EBANDS = -7120.71286292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.35150417 eV
energy without entropy = -955.36314734 energy(sigma->0) = -955.35538523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4031900E+00 (-0.4026327E+00)
number of electron 559.9999582 magnetization
augmentation part 51.8789658 magnetization
Broyden mixing:
rms(total) = 0.81214E+01 rms(broyden)= 0.81158E+01
rms(prec ) = 0.84331E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45832.08616422
-Hartree energ DENC = -75939.56060752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.76424248
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01164099
eigenvalues EBANDS = -7121.11605070
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.75469413 eV
energy without entropy = -955.76633512 energy(sigma->0) = -955.75857446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080308E+03 (-0.4710051E+02)
number of electron 559.9999654 magnetization
augmentation part 42.2328200 magnetization
Broyden mixing:
rms(total) = 0.37626E+01 rms(broyden)= 0.37603E+01
rms(prec ) = 0.37953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45832.08616422
-Hartree energ DENC = -77243.97362174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.71136002
PAW double counting = 45894.73516475 -45498.08121664
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5768.93054168
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.72392425 eV
energy without entropy = -847.73552007 energy(sigma->0) = -847.72778953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4614970E+00 (-0.1437738E+01)
number of electron 559.9999657 magnetization
augmentation part 41.5557006 magnetization
Broyden mixing:
rms(total) = 0.14612E+01 rms(broyden)= 0.14609E+01
rms(prec ) = 0.14891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.2783 1.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45832.08616422
-Hartree energ DENC = -77451.21289525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.81790623
PAW double counting = 65523.80101248 -65126.80175580
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5572.68162593
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.26242721 eV
energy without entropy = -847.27402305 energy(sigma->0) = -847.26629249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3342975E+00 (-0.9632845E-01)
number of electron 559.9999656 magnetization
augmentation part 41.7689697 magnetization
Broyden mixing:
rms(total) = 0.59353E+00 rms(broyden)= 0.59351E+00
rms(prec ) = 0.61079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5587
1.0866 1.0866 2.5030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45832.08616422
-Hartree energ DENC = -77547.85533993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.78288219
PAW double counting = 75546.43101852 -75149.48188722
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5479.61973427
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92812966 eV
energy without entropy = -846.93972550 energy(sigma->0) = -846.93199494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4468042E-01 (-0.4125335E-01)
number of electron 559.9999657 magnetization
augmentation part 41.6943374 magnetization
Broyden mixing:
rms(total) = 0.85643E-01 rms(broyden)= 0.85598E-01
rms(prec ) = 0.96088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4983
2.5205 1.0369 1.0369 1.3990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45832.08616422
-Hartree energ DENC = -77671.82792687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.69834137
PAW double counting = 83386.75215014 -82990.37662889
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5360.94431604
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88344924 eV
energy without entropy = -846.89504508 energy(sigma->0) = -846.88731452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6944187E-02 (-0.7412373E-02)
number of electron 559.9999657 magnetization
augmentation part 41.6515335 magnetization
Broyden mixing:
rms(total) = 0.59919E-01 rms(broyden)= 0.59890E-01
rms(prec ) = 0.68009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3781
2.5514 1.6484 1.0269 1.0269 0.6369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45832.08616422
-Hartree energ DENC = -77694.51107736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23778276
PAW double counting = 82945.58266733 -82549.17166967
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.84302753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89039343 eV
energy without entropy = -846.90198927 energy(sigma->0) = -846.89425871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.8769440E-04 (-0.6642569E-03)
number of electron 559.9999657 magnetization
augmentation part 41.6645823 magnetization
Broyden mixing:
rms(total) = 0.34371E-01 rms(broyden)= 0.34367E-01
rms(prec ) = 0.43060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.5095 2.2187 1.0302 1.0302 1.0086 1.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45832.08616422
-Hartree energ DENC = -77704.88808649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34039573
PAW double counting = 82739.71356640 -82343.22353997
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.64757245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89030573 eV
energy without entropy = -846.90190158 energy(sigma->0) = -846.89417101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1216982E-02 (-0.6868013E-03)
number of electron 559.9999657 magnetization
augmentation part 41.6651331 magnetization
Broyden mixing:
rms(total) = 0.11827E-01 rms(broyden)= 0.11815E-01
rms(prec ) = 0.20949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
2.9471 2.5216 1.1453 1.1453 0.9024 0.9210 0.9210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45832.08616422
-Hartree energ DENC = -77721.61571608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48224786
PAW double counting = 82422.54660198 -82025.99055014
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5312.12903738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89152271 eV
energy without entropy = -846.90311856 energy(sigma->0) = -846.89538800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.3329377E-02 (-0.4455264E-03)
number of electron 559.9999657 magnetization
augmentation part 41.6701518 magnetization
Broyden mixing:
rms(total) = 0.13446E-01 rms(broyden)= 0.13441E-01
rms(prec ) = 0.17567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5074
3.1335 2.5435 1.1492 1.1492 1.1491 1.1491 0.8927 0.8927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45832.08616422
-Hartree energ DENC = -77734.36648469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55434343
PAW double counting = 82316.44010275 -81919.83379447
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5299.50395017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89485209 eV
energy without entropy = -846.90644794 energy(sigma->0) = -846.89871737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4114064E-02 (-0.3118094E-03)
number of electron 559.9999657 magnetization
augmentation part 41.6701429 magnetization
Broyden mixing:
rms(total) = 0.93903E-02 rms(broyden)= 0.93812E-02
rms(prec ) = 0.12194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5918
3.4332 2.4543 2.1356 1.1678 1.1678 0.8964 1.0306 1.0202 1.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45832.08616422
-Hartree energ DENC = -77741.76306634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57891495
PAW double counting = 82365.68509222 -81969.07716635
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5292.13767169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89896615 eV
energy without entropy = -846.91056200 energy(sigma->0) = -846.90283144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4712369E-02 (-0.1264199E-03)
number of electron 559.9999657 magnetization
augmentation part 41.6672899 magnetization
Broyden mixing:
rms(total) = 0.38895E-02 rms(broyden)= 0.38832E-02
rms(prec ) = 0.56614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6993
4.7093 2.7452 2.4882 1.0972 1.0972 1.0734 1.0734 0.9085 0.9085 0.8922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45832.08616422
-Hartree energ DENC = -77749.91211635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61666240
PAW double counting = 82461.64116186 -82065.04380461
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.02051287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90367852 eV
energy without entropy = -846.91527437 energy(sigma->0) = -846.90754381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2217701E-02 (-0.3773062E-04)
number of electron 559.9999657 magnetization
augmentation part 41.6665045 magnetization
Broyden mixing:
rms(total) = 0.37860E-02 rms(broyden)= 0.37849E-02
rms(prec ) = 0.44734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7177
5.2859 2.8385 2.4735 1.0399 1.0399 1.0379 1.0379 1.1703 1.1703 0.8855
0.9155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45832.08616422
-Hartree energ DENC = -77754.03690847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61905465
PAW double counting = 82477.78009795 -82081.18524563
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.89782579
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90589622 eV
energy without entropy = -846.91749207 energy(sigma->0) = -846.90976151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1071628E-02 (-0.2618298E-04)
number of electron 559.9999657 magnetization
augmentation part 41.6667935 magnetization
Broyden mixing:
rms(total) = 0.26925E-02 rms(broyden)= 0.26902E-02
rms(prec ) = 0.31510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7171
5.6393 2.8438 2.4598 1.2797 1.2797 1.0008 1.0008 1.2869 1.0604 1.0604
0.8467 0.8467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45832.08616422
-Hartree energ DENC = -77755.24549340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61350067
PAW double counting = 82464.67618804 -82068.08195655
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.68413767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90696785 eV
energy without entropy = -846.91856370 energy(sigma->0) = -846.91083313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.7016698E-03 (-0.3323707E-05)
number of electron 559.9999657 magnetization
augmentation part 41.6670101 magnetization
Broyden mixing:
rms(total) = 0.14038E-02 rms(broyden)= 0.14035E-02
rms(prec ) = 0.17747E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8577
6.7526 3.1971 2.5091 2.5091 0.9653 0.9653 1.1820 1.1820 1.0471 1.0471
0.9553 0.9553 0.8824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45832.08616422
-Hartree energ DENC = -77755.94306939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61113491
PAW double counting = 82454.28982316 -82057.69636246
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.98412680
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90766952 eV
energy without entropy = -846.91926537 energy(sigma->0) = -846.91153480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.5768368E-03 (-0.4190479E-05)
number of electron 559.9999657 magnetization
augmentation part 41.6672879 magnetization
Broyden mixing:
rms(total) = 0.70962E-03 rms(broyden)= 0.70882E-03
rms(prec ) = 0.86032E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8512
7.0958 3.3797 2.5855 2.4958 0.9842 0.9842 1.2309 1.2309 1.0204 1.0204
0.8606 0.8606 1.0835 1.0835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45832.08616422
-Hartree energ DENC = -77756.67854565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60894192
PAW double counting = 82446.60797484 -82050.01522857
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.24631996
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90824636 eV
energy without entropy = -846.91984221 energy(sigma->0) = -846.91211164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.9531610E-04 (-0.2994147E-05)
number of electron 559.9999657 magnetization
augmentation part 41.6670727 magnetization
Broyden mixing:
rms(total) = 0.66337E-03 rms(broyden)= 0.66229E-03
rms(prec ) = 0.74402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8042
7.2846 3.4715 2.8038 2.4808 1.2662 1.2662 0.9828 0.9828 1.1162 1.1162
0.9242 0.9242 0.9415 0.8568 0.6458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45832.08616422
-Hartree energ DENC = -77756.81410070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61104158
PAW double counting = 82448.35462783 -82051.76160506
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.11323638
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90834168 eV
energy without entropy = -846.91993752 energy(sigma->0) = -846.91220696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3877420E-04 (-0.3134648E-06)
number of electron 559.9999657 magnetization
augmentation part 41.6671958 magnetization
Broyden mixing:
rms(total) = 0.56799E-03 rms(broyden)= 0.56795E-03
rms(prec ) = 0.61953E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8169
7.4163 3.6994 2.8089 2.4499 1.6120 1.2181 1.2181 0.9580 0.9580 1.0071
1.0071 1.0569 1.0569 0.8657 0.8689 0.8689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45832.08616422
-Hartree energ DENC = -77756.86009845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61102202
PAW double counting = 82447.72165368 -82051.12756405
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.06832470
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90838045 eV
energy without entropy = -846.91997630 energy(sigma->0) = -846.91224573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2351218E-04 (-0.2273694E-06)
number of electron 559.9999657 magnetization
augmentation part 41.6672519 magnetization
Broyden mixing:
rms(total) = 0.25246E-03 rms(broyden)= 0.25233E-03
rms(prec ) = 0.28980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8938
7.7823 4.6366 2.9205 2.5008 2.1746 0.9821 0.9821 1.2329 1.2329 0.9791
0.9791 1.0242 1.0242 1.0264 1.0264 0.8450 0.8450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45832.08616422
-Hartree energ DENC = -77756.90848790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61139242
PAW double counting = 82449.93089904 -82053.33621365
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.02092493
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90840396 eV
energy without entropy = -846.91999981 energy(sigma->0) = -846.91226924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9929128E-05 (-0.1629598E-06)
number of electron 559.9999657 magnetization
augmentation part 41.6672519 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45832.08616422
-Hartree energ DENC = -77756.97268851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61235207
PAW double counting = 82450.49734829 -82053.90245971
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.95789708
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90841389 eV
energy without entropy = -846.92000974 energy(sigma->0) = -846.91227917
--------------------------------------------------------------------------------------------------------
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 -90.3020 2 -90.2950 3 -90.2358 4 -89.9459 5 -90.0611
6 -90.2147 7 -90.4039 8 -90.1818 9 -90.2380 10 -90.2247
11 -89.9173 12 -90.4378 13 -90.2019 14 -90.3452 15 -90.4540
16 -90.2768 17 -91.2054 18 -89.9607 19 -90.3945 20 -90.1866
21 -90.4891 22 -90.2420 23 -90.1694 24 -90.7263 25 -89.9387
26 -90.5812 27 -90.1802 28 -91.2258 29 -90.8213 30 -90.6772
31 -90.6827 32 -75.4316 33 -76.3073 34 -76.1459 35 -76.0006
36 -76.4463 37 -76.1164 38 -76.1386 39 -75.9115 40 -76.0541
41 -76.2269 42 -76.0626 43 -75.7012 44 -76.1906 45 -76.3179
46 -76.1916 47 -76.7765 48 -75.4607 49 -75.9739 50 -76.0980
51 -76.1616 52 -76.4117 53 -76.2166 54 -76.1540 55 -76.2074
56 -76.0414 57 -76.3324 58 -76.0418 59 -76.3548 60 -76.1174
61 -76.0707 62 -76.5755 63 -75.4617 64 -76.5090 65 -76.1284
66 -76.9529 67 -76.4999 68 -76.4305 69 -76.1128 70 -76.6269
71 -76.0650 72 -76.3801 73 -76.0496 74 -76.5656 75 -76.2705
76 -76.7791 77 -76.2862 78 -76.3717 79 -75.4877 80 -76.1119
81 -76.0839 82 -76.5572 83 -76.4808 84 -76.2457 85 -76.1553
86 -76.9638 87 -76.0403 88 -76.5506 89 -76.0314 90 -76.5087
91 -76.1781 92 -76.4236 93 -76.1868 94 -76.1899 95 -76.6419
96 -76.5559 97 -76.3533 98 -76.3928 99 -76.0297 100 -76.6473
101 -74.7359 102 -38.9194 103 -40.6552 104 -38.9549 105 -40.6052
106 -38.9347 107 -40.7050 108 -38.9630 109 -40.6824 110 -40.4855
111 -40.3339 112 -40.5891 113 -40.2784 114 -40.1560 115 -40.8904
116 -38.5030 117 -38.6424
E-fermi : -1.2282 XC(G=0): -6.1490 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8757 2.00000
3 -21.8684 2.00000
4 -21.7834 2.00000
5 -21.6573 2.00000
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154 -5.5300 2.00000
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160 -5.3871 2.00000
161 -5.3802 2.00000
162 -5.3543 2.00000
163 -5.3504 2.00000
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184 -4.7960 2.00000
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196 -4.5071 2.00000
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202 -4.3741 2.00000
203 -4.3512 2.00000
204 -4.3262 2.00000
205 -4.3168 2.00000
206 -4.2924 2.00000
207 -4.2799 2.00000
208 -4.2398 2.00000
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210 -4.2188 2.00000
211 -4.1898 2.00000
212 -4.1396 2.00000
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214 -4.1066 2.00000
215 -4.0775 2.00000
216 -4.0482 2.00000
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231 -3.7060 2.00000
232 -3.6969 2.00000
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235 -3.6090 2.00000
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240 -3.5050 2.00000
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242 -3.4752 2.00000
243 -3.4686 2.00000
244 -3.4277 2.00000
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246 -3.3958 2.00000
247 -3.3697 2.00000
248 -3.3344 2.00000
249 -3.3132 2.00000
250 -3.3057 2.00000
251 -3.2934 2.00000
252 -3.2509 2.00000
253 -3.2386 2.00000
254 -3.2274 2.00000
255 -3.1966 2.00000
256 -3.1828 2.00000
257 -3.1691 2.00000
258 -3.1313 2.00000
259 -3.1022 2.00000
260 -3.0869 2.00000
261 -3.0747 2.00000
262 -3.0522 2.00000
263 -3.0271 2.00000
264 -3.0006 2.00000
265 -2.9803 2.00000
266 -2.9725 2.00000
267 -2.9600 2.00000
268 -2.9319 2.00000
269 -2.8637 2.00000
270 -2.8384 2.00000
271 -2.8015 2.00000
272 -2.7363 2.00000
273 -2.6973 2.00000
274 -2.6814 2.00000
275 -2.6518 2.00000
276 -2.5536 2.00000
277 -2.4953 2.00000
278 -2.4587 2.00000
279 -2.4179 2.00000
280 -1.3966 2.00004
281 2.5093 -0.00000
282 3.1384 -0.00000
283 3.6055 -0.00000
284 3.9409 -0.00000
285 4.3384 0.00000
286 4.4709 0.00000
287 4.5018 0.00000
288 4.5450 0.00000
289 4.5890 0.00000
290 4.8099 0.00000
291 4.8384 0.00000
292 5.0140 0.00000
293 5.1623 0.00000
294 5.1947 0.00000
295 5.2399 0.00000
296 5.2954 0.00000
297 5.3480 0.00000
298 5.3784 0.00000
299 5.4401 0.00000
300 5.4715 0.00000
301 5.5938 0.00000
302 5.6279 0.00000
303 5.7021 0.00000
304 5.7126 0.00000
305 5.8524 0.00000
306 5.8961 0.00000
307 5.9254 0.00000
308 6.0038 0.00000
309 6.0678 0.00000
310 6.0973 0.00000
311 6.1964 0.00000
312 6.2256 0.00000
313 6.2328 0.00000
314 6.2481 0.00000
315 6.3322 0.00000
316 6.3570 0.00000
317 6.3648 0.00000
318 6.4218 0.00000
319 6.4356 0.00000
320 6.5011 0.00000
321 6.5258 0.00000
322 6.5566 0.00000
323 6.5794 0.00000
324 6.5975 0.00000
325 6.6384 0.00000
326 6.6482 0.00000
327 6.6600 0.00000
328 6.7640 0.00000
329 6.7656 0.00000
330 6.8053 0.00000
331 6.8215 0.00000
332 6.8313 0.00000
333 6.8701 0.00000
334 6.8843 0.00000
335 6.8952 0.00000
336 6.9217 0.00000
337 6.9791 0.00000
338 7.0060 0.00000
339 7.0491 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4387 2.00000
2 -21.9458 2.00000
3 -21.8063 2.00000
4 -21.7618 2.00000
5 -21.6956 2.00000
6 -21.6019 2.00000
7 -21.5499 2.00000
8 -21.5175 2.00000
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10 -21.3782 2.00000
11 -21.3501 2.00000
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20 -20.9611 2.00000
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31 -20.4754 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.209 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
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total augmentation occupancy for first ion, spin component: 1
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-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 57450.90009 57424.30424-69043.30686 -70.57524 421.69670 -168.70375
Hartree 67402.83826 67122.94191-56768.69226 3.15809 452.92549 -107.60497
E(xc) -2610.70807 -2609.27624 -2610.83588 0.55723 -0.12216 -0.44027
Local ************************117910.13309 73.14727 -892.55851 242.40013
n-local -800.91621 -794.95927 -780.35282 -10.21679 -4.78707 0.86838
augment 335.37367 332.13633 329.54561 0.91919 1.62515 2.00840
Kinetic 10530.38852 10478.96109 10438.02136 12.50653 24.27541 28.73067
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.9631968 -24.2108445 -41.8905690 9.4962834 3.0549980 -2.7414009
in kB -14.3783256 -17.4376583 -30.1713320 6.8396187 2.2003368 -1.9744711
external PRESSURE = -20.6624386 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
-----------------------------------------------------------------------------------------------
0.473E+01 0.110E+02 0.733E+02 -.427E+01 -.102E+02 -.732E+02 -.441E+00 -.741E+00 -.479E-01 -.123E-04 -.874E-04 -.290E-03
0.232E+01 0.780E+01 0.231E+03 -.248E+01 -.759E+01 -.231E+03 0.842E-01 -.257E+00 -.309E+00 -.314E-04 -.571E-04 0.154E-03
0.442E+02 0.561E+02 -.457E+03 -.441E+02 -.572E+02 0.457E+03 -.469E-01 0.108E+01 0.231E+00 0.563E-04 -.265E-03 0.337E-03
0.243E+01 -.907E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.270E+01 0.146E+01 0.834E-04 -.277E-04 0.193E-03
0.180E+02 -.133E+00 -.770E+02 -.151E+02 0.147E+01 0.776E+02 -.293E+01 -.820E+00 -.121E+01 -.829E-04 -.470E-04 -.507E-03
0.815E+01 0.279E+00 0.375E+03 -.797E+01 -.992E-01 -.375E+03 -.184E+00 -.165E+00 0.291E+00 -.670E-04 -.400E-04 0.383E-03
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-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.638E-05 -.617E-04 -.207E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.104E-04 0.604E-05 0.188E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.860E-05 0.723E-04 -.107E-03
-.338E+02 0.382E+02 -.270E+02 0.396E+02 -.411E+02 0.226E+02 -.576E+01 0.294E+01 0.441E+01 -.387E-04 -.239E-04 0.235E-04
0.456E+02 0.545E+02 -.962E+02 -.514E+02 -.592E+02 0.928E+02 0.580E+01 0.464E+01 0.337E+01 -.202E-04 -.117E-03 0.449E-04
0.473E+02 -.757E+02 -.146E+03 -.522E+02 0.822E+02 0.145E+03 0.496E+01 -.659E+01 0.505E+00 -.117E-03 -.107E-04 0.138E-03
-.256E+02 0.751E+02 -.163E+03 0.281E+02 -.829E+02 0.164E+03 -.252E+01 0.776E+01 -.522E+00 0.587E-04 -.669E-04 0.269E-03
0.338E+02 -.357E+01 -.200E+03 -.381E+02 0.102E+01 0.207E+03 0.442E+01 0.250E+01 -.663E+01 -.107E-04 0.466E-04 0.367E-03
-.905E+02 0.677E+00 -.160E+03 0.986E+02 -.576E+00 0.161E+03 -.816E+01 0.123E-01 -.164E+01 -.440E-04 0.715E-04 0.138E-03
-.514E+02 0.238E+02 -.125E+03 0.574E+02 -.272E+02 0.126E+03 -.656E+01 0.384E+01 -.317E+00 -.190E-03 0.101E-03 0.146E-03
0.284E+02 -.267E+02 -.593E+02 -.298E+02 0.270E+02 0.515E+02 0.971E+00 -.144E+00 0.797E+01 -.658E-04 0.712E-04 0.324E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.313E+02 0.998E+02 0.487E-12 -.302E-12 0.244E-11 0.138E+03 0.313E+02 -.998E+02 -.880E-03 0.130E-02 0.228E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.016879 0.077902 0.067855
3.64319 1.18663 7.19093 -0.079230 -0.051944 -0.078808
2.94557 0.85353 14.25613 0.023820 0.016809 0.056236
0.98016 3.85214 3.50165 -0.002926 -0.024527 -0.033137
0.91191 3.70066 10.83196 -0.040769 0.521552 -0.584255
3.42637 3.59238 5.35134 -0.006508 0.013258 -0.086549
3.36470 3.36777 12.56702 -0.023466 -0.103895 -0.145036
1.25716 6.12920 8.94385 -0.106434 -0.238643 0.225428
3.70061 6.06168 7.17946 -0.040617 -0.001445 0.036245
3.24347 5.74075 14.49692 0.153913 -0.042703 0.225946
1.10768 8.70983 3.42919 -0.002520 -0.006313 -0.044340
0.86185 8.51466 10.85531 0.393275 -0.161490 -0.027388
3.50580 8.47334 5.34819 -0.024787 -0.026095 -0.090495
3.37373 8.16627 12.63454 0.009010 0.066953 -0.022942
6.08976 1.66641 9.05526 0.024838 -0.052242 -0.229041
8.47391 0.94253 7.21552 0.076422 -0.035022 -0.115393
7.93609 1.18074 14.44757 -0.071127 0.009142 0.044849
5.81565 3.57445 3.47499 0.049239 -0.007710 -0.018520
5.84833 4.11701 10.79491 -0.310197 0.851968 -0.218508
8.25403 3.36542 5.37144 0.011282 0.061773 -0.094113
8.17324 3.43553 12.55233 0.045144 0.010309 0.029310
6.16166 6.59339 9.01815 -0.058046 -0.084204 0.099652
8.53625 5.87040 7.14229 0.060985 0.020626 0.014864
7.96742 6.38763 15.23153 0.201602 0.084906 -0.004602
5.88685 8.45173 3.45303 0.040836 0.001850 -0.006582
5.75108 8.99104 10.84739 0.323957 -0.642778 0.549277
8.35242 8.26439 5.29994 0.008852 0.013213 -0.116977
8.20278 8.33690 12.75423 0.041063 -0.020535 0.027676
9.40735 3.76178 15.25198 -0.007348 0.041731 0.008687
5.29099 2.10205 15.19258 0.011707 -0.197672 -0.146103
5.58381 4.98183 16.31552 -1.294657 0.255585 -0.823954
0.69799 0.14651 2.41642 -0.012919 -0.016587 0.021845
0.79461 0.27824 10.26788 -0.120129 -0.004733 -0.051033
2.93808 2.34424 6.28344 0.006290 0.007026 0.036461
2.91810 1.81319 12.92981 -0.015183 0.012401 -0.014425
1.50512 2.61629 2.51596 0.002375 0.038599 0.012208
1.52236 2.69321 9.71735 -0.030740 -0.164825 -0.070343
4.07524 4.76882 6.27120 0.021042 -0.068424 -0.005638
3.49927 4.24578 13.93586 0.087897 -0.020360 0.065952
4.53334 3.00847 4.30796 0.032035 -0.021092 0.012478
4.37021 3.65170 11.25589 -0.523935 -0.670529 1.243952
2.17067 4.24195 4.54961 -0.038030 0.020639 0.020757
1.93682 3.96641 12.02563 0.034208 -0.009669 -0.007735
2.60550 0.68284 8.34240 0.024699 -0.005574 -0.014904
1.47646 0.67583 14.93986 0.004128 0.009777 -0.035856
0.13701 1.40821 7.86991 -0.037474 0.026318 -0.024439
8.74023 2.23723 15.42741 -0.035246 0.010564 0.009124
0.49536 5.06854 2.56549 -0.006340 -0.017672 0.024857
0.69133 5.13438 10.09884 -0.290671 0.176488 -0.483313
3.00486 7.23003 6.27931 -0.013528 0.049011 -0.005352
3.70309 6.70441 13.24578 0.207917 -0.077724 0.142612
1.61609 7.42942 2.49391 0.004097 0.004932 0.024010
1.40408 7.58213 9.65039 -0.034643 0.137190 0.051470
4.11017 9.66701 6.28089 0.020239 -0.024240 0.025606
3.67244 9.20518 13.85006 0.009600 -0.004090 -0.016525
4.64460 7.88531 4.34328 0.011977 0.003612 0.034703
4.28641 8.47814 11.32577 0.107123 -0.068348 0.022218
2.27596 9.10900 4.49739 -0.012890 0.024443 0.036229
1.82425 8.40706 12.17195 0.040993 -0.072990 -0.029569
2.70045 5.62431 8.39224 0.064107 0.021580 -0.067535
0.28041 6.25708 7.65577 -0.012876 0.065445 -0.077119
8.96508 5.22115 15.92619 -0.093235 -0.042638 -0.042246
5.43753 9.62382 2.44379 0.010669 -0.011887 0.015179
5.60880 0.78033 10.33861 0.073226 -0.055654 0.250135
7.96584 1.89758 6.00423 -0.026623 0.023478 0.042066
7.65213 1.95401 13.02791 0.024760 0.025949 -0.007434
6.33914 2.30596 2.53196 -0.011629 0.024875 0.008388
6.42018 3.16217 9.60558 0.088351 -0.050320 0.202256
8.56655 4.33340 6.63840 -0.011694 -0.086236 -0.029990
9.00398 4.16512 13.72380 0.003044 0.011499 -0.008764
9.50238 3.20729 4.35038 0.049383 -0.032532 0.004393
9.22310 3.17975 11.40751 1.065895 -0.333106 -1.724762
6.98005 3.94776 4.55312 -0.042122 0.012253 0.016456
6.88109 4.24111 12.05018 0.025995 0.005964 0.002913
7.39455 0.94838 8.42524 -0.093860 0.025465 0.085577
6.50681 0.95318 15.24061 -0.024266 0.098430 -0.027637
4.95317 1.81032 7.91203 0.079663 0.017239 0.093535
3.83214 1.46805 15.50434 -0.018684 -0.012882 -0.059968
5.40081 4.76328 2.47208 -0.007381 -0.003202 -0.006212
5.72889 5.64051 10.25825 -0.187435 0.061932 -0.331177
8.05086 6.77733 5.88571 -0.033586 0.039367 0.008817
8.18928 6.99425 13.70676 0.084072 0.046818 -0.057157
6.37924 7.16884 2.51406 0.011035 0.018493 0.016330
6.31915 8.09314 9.62248 -0.006563 0.126489 -0.043470
8.66875 9.20291 6.59193 0.010815 -0.022721 0.023183
8.64373 9.52947 13.90657 0.027156 -0.007101 -0.017044
9.59971 8.13111 4.27945 0.060683 -0.027902 0.022409
9.12757 8.07245 11.38136 -0.729995 0.419214 1.652532
7.08244 8.86113 4.48485 -0.050898 0.037852 0.002710
6.75629 8.82708 12.16125 0.025510 -0.005826 0.000189
7.56425 6.05952 8.42406 -0.023487 -0.006190 0.000715
6.51989 5.64529 15.16922 0.365023 0.054309 -0.222535
5.06937 6.63853 7.82524 0.012702 0.021590 -0.041378
4.11125 5.71913 15.92917 0.609642 -0.269771 0.299693
5.52996 3.36054 16.17054 0.158111 -0.253887 -0.033467
5.26170 2.57284 13.60873 0.006881 -0.051232 -0.062239
8.06886 7.57473 16.36020 -0.091847 -0.093310 -0.081832
1.18081 3.57225 15.78721 0.051214 -0.011829 0.004847
1.72176 6.26067 14.76960 0.108858 0.104255 0.122181
6.13089 5.19744 17.83656 -0.428721 0.465959 0.175453
3.66102 6.66553 18.64635 0.897593 -0.505531 -0.414325
1.00570 1.09031 2.51267 0.003049 -0.016419 -0.013946
1.94674 2.90037 1.69924 0.007420 -0.015550 -0.005645
0.93543 5.96285 2.56643 0.010203 0.011527 -0.012319
2.04724 7.67811 1.65985 0.000223 -0.016523 0.001370
5.77267 0.81621 2.53088 0.002629 -0.015566 -0.028439
6.71537 2.57148 1.67677 -0.000125 -0.012224 0.002534
5.77530 5.68547 2.53725 0.013124 0.018556 -0.011942
6.76885 7.42156 1.66092 0.003406 -0.019485 0.003434
5.99592 2.19305 13.07653 0.005175 -0.021263 -0.034368
0.79539 0.12086 14.51274 -0.033001 -0.016564 -0.000313
7.47432 8.33971 16.26996 0.040589 -0.033484 0.012080
1.46131 2.63589 15.83542 0.021369 -0.023803 0.005189
1.22740 5.95338 15.54724 0.075127 -0.056127 0.177994
7.08925 5.19200 17.99701 -0.048333 0.112364 -0.016441
4.51859 6.15981 18.66444 -0.571815 0.438844 0.549775
3.55789 6.67610 17.67047 -0.415611 0.196516 0.152740
-----------------------------------------------------------------------------------
total drift: 0.097225 0.075025 0.046274
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9084138906 eV
energy without entropy= -846.9200097370 energy(sigma->0) = -846.91227917
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.501 2.116
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 0.605 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 0.620 0.958 0.484 2.062
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.117
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
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 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.467 2.029
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.939
29 0.624 0.958 0.476 2.058
30 0.628 0.977 0.494 2.099
31 0.621 0.960 0.484 2.065
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 2.961 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 1.234 2.989 0.006 4.228
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 4.235
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 4.244
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 2.951 0.007 4.199
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.220
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 1.242 2.988 0.007 4.236
93 1.231 3.007 0.005 4.242
94 1.235 2.949 0.005 4.189
95 1.232 3.000 0.005 4.237
96 1.244 2.985 0.010 4.240
97 1.244 2.952 0.011 4.206
98 1.245 2.959 0.011 4.216
99 1.243 2.964 0.010 4.217
100 1.237 2.972 0.010 4.218
101 1.255 2.913 0.015 4.183
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 0.150 0.006 0.000 0.156
116 0.151 0.005 0.000 0.156
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.12 239.27 16.11 363.50
total amount of memory used by VASP MPI-rank0 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1060.826
User time (sec): 874.328
System time (sec): 186.499
Elapsed time (sec): 1062.237
Maximum memory used (kb): 942632.
Average memory used (kb): N/A
Minor page faults: 307774
Major page faults: 0
Voluntary context switches: 22969