./iterations/neb0_image01_iter8_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 21:52:34
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 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 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 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.329 0.589 0.618- 39 1.62 99 1.64 51 1.64 94 1.68
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.352 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 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 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.385 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.217 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.562 0.516 0.694- 94 1.62 92 1.63 95 1.66 100 1.67
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.297 0.186 0.552- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.360 0.435 0.594- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.59 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.067 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.898 0.229 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.380 0.688 0.565- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.188 0.862 0.519- 12 1.63 14 1.63
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.916 0.533 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.926 0.426 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.58 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.100 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.394 0.153 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.842 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.977 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.68
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.667 0.582 0.647- 24 1.62 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.417 0.589 0.679- 31 1.62 10 1.68
95 0.571 0.347 0.689- 30 1.62 31 1.66
96 0.539 0.261 0.580- 110 0.98 30 1.65
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.675- 113 0.98 29 1.62
99 0.171 0.642 0.630- 114 0.98 10 1.64
100 0.612 0.548 0.760- 115 0.99 31 1.67
101 0.357 0.698 0.798- 117 0.94 116 1.03
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.615 0.223 0.557- 96 0.98
111 0.082 0.011 0.620- 45 0.98
112 0.766 0.854 0.694- 97 0.97
113 0.151 0.272 0.677- 98 0.98
114 0.131 0.609 0.666- 99 0.98
115 0.709 0.540 0.773- 100 0.99
116 0.449 0.647 0.804- 101 1.03
117 0.333 0.701 0.759- 101 0.94
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)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.302737860 0.087737730 0.608634070
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345911350 0.344302100 0.536057630
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.328619360 0.589013600 0.617527310
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347011280 0.838669820 0.539157940
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814645500 0.120881810 0.616773100
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840043460 0.352282130 0.535881680
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.816804040 0.654801290 0.649877270
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842823050 0.854720140 0.544454420
0.964957110 0.385475870 0.651310930
0.543513200 0.217066230 0.647851190
0.562212930 0.515958550 0.693511770
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297263490 0.185867080 0.551903960
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360145040 0.435279350 0.594401470
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200154990 0.407351510 0.512919920
0.268303470 0.069554680 0.356021960
0.152449810 0.067499780 0.637964410
0.014977020 0.143995640 0.335854020
0.897780930 0.228528050 0.658673490
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.379738640 0.687880220 0.564834850
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.378100360 0.945208580 0.591025920
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188094430 0.861910750 0.519354880
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.915667200 0.533348550 0.679757260
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.785987210 0.200537630 0.556219570
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926080990 0.426333420 0.585727850
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707213520 0.434667820 0.514299140
0.759774050 0.096805540 0.359557990
0.667672320 0.099583520 0.650455070
0.509230030 0.185260820 0.337651730
0.393564980 0.153031620 0.661469320
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842461740 0.716828310 0.584878390
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887140940 0.977444450 0.593718860
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694397500 0.905128370 0.518979120
0.777189760 0.621330640 0.359507640
0.667074960 0.581973010 0.646934370
0.521155360 0.680751250 0.333947090
0.416747620 0.589477370 0.679133010
0.570950710 0.346556790 0.689364220
0.538855650 0.261262100 0.579730300
0.826837330 0.776078760 0.698020720
0.120846290 0.367329060 0.674534540
0.171449990 0.641507590 0.630212230
0.612321690 0.547700180 0.760211130
0.357366540 0.697762110 0.797599800
0.104125980 0.111370880 0.107182350
0.200699020 0.297126360 0.072461760
0.096914180 0.611410040 0.109477310
0.211012970 0.787436510 0.070780410
0.593330710 0.083241660 0.107959660
0.690074170 0.263374670 0.071502630
0.593601020 0.582943960 0.108231670
0.695562880 0.761108730 0.070825940
0.615094770 0.223050370 0.557275930
0.082174360 0.010857860 0.619785010
0.765932900 0.854440910 0.694032160
0.150712810 0.271592410 0.676784640
0.130800240 0.609015650 0.665781440
0.708934470 0.539909930 0.772739290
0.449227980 0.646677200 0.803602760
0.332715430 0.700750270 0.758728640
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)
0.12912588 0.12735742 0.38573624
0.37479503 0.12125597 0.30687198
0.30273786 0.08773773 0.60863407
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34591135 0.34430210 0.53605763
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.32861936 0.58901360 0.61752731
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34701128 0.83866982 0.53915794
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81464550 0.12088181 0.61677310
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84004346 0.35228213 0.53588168
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81680404 0.65480129 0.64987727
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84282305 0.85472014 0.54445442
0.96495711 0.38547587 0.65131093
0.54351320 0.21706623 0.64785119
0.56221293 0.51595855 0.69351177
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29726349 0.18586708 0.55190396
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36014504 0.43527935 0.59440147
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20015499 0.40735151 0.51291992
0.26830347 0.06955468 0.35602196
0.15244981 0.06749978 0.63796441
0.01497702 0.14399564 0.33585402
0.89778093 0.22852805 0.65867349
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.37973864 0.68788022 0.56483485
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37810036 0.94520858 0.59102592
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18809443 0.86191075 0.51935488
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91566720 0.53334855 0.67975726
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78598721 0.20053763 0.55621957
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92608099 0.42633342 0.58572785
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70721352 0.43466782 0.51429914
0.75977405 0.09680554 0.35955799
0.66767232 0.09958352 0.65045507
0.50923003 0.18526082 0.33765173
0.39356498 0.15303162 0.66146932
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84246174 0.71682831 0.58487839
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88714094 0.97744445 0.59371886
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69439750 0.90512837 0.51897912
0.77718976 0.62133064 0.35950764
0.66707496 0.58197301 0.64693437
0.52115536 0.68075125 0.33394709
0.41674762 0.58947737 0.67913301
0.57095071 0.34655679 0.68936422
0.53885565 0.26126210 0.57973030
0.82683733 0.77607876 0.69802072
0.12084629 0.36732906 0.67453454
0.17144999 0.64150759 0.63021223
0.61232169 0.54770018 0.76021113
0.35736654 0.69776211 0.79759980
0.10412598 0.11137088 0.10718235
0.20069902 0.29712636 0.07246176
0.09691418 0.61141004 0.10947731
0.21101297 0.78743651 0.07078041
0.59333071 0.08324166 0.10795966
0.69007417 0.26337467 0.07150263
0.59360102 0.58294396 0.10823167
0.69556288 0.76110873 0.07082594
0.61509477 0.22305037 0.55727593
0.08217436 0.01085786 0.61978501
0.76593290 0.85444091 0.69403216
0.15071281 0.27159241 0.67678464
0.13080024 0.60901565 0.66578144
0.70893447 0.53990993 0.77273929
0.44922798 0.64667720 0.80360276
0.33271543 0.70075027 0.75872864
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94997458 0.85494452 14.25888423
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37067089 3.35498984 12.55858662
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.20217220 5.73953700 14.46723221
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38138896 8.17226710 12.63121969
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93816644 1.17791104 14.44956282
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18565229 3.43274981 12.55446452
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.95919994 6.38059331 15.22511672
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21273750 8.32866655 12.75530393
9.40285087 3.75620023 15.25870405
5.29616655 2.11516281 15.17765037
5.47838270 5.02766522 16.24737182
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89663057 1.81114830 12.92982937
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.50936852 4.24150128 13.92544743
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95037427 3.96936347 12.01652375
2.61443487 0.67776306 8.34076855
1.48551973 0.65773946 14.94602605
0.14594088 1.40313959 7.86828051
8.74826467 2.22685045 15.43119175
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.70029482 6.70292499 13.23277012
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68433090 9.21041487 13.84636613
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83285232 8.39873416 12.16727994
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.92255421 5.19711894 15.92513556
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65891089 1.95410284 13.03093410
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02402951 4.15432927 13.72224464
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89131485 4.23554233 12.04883568
7.40348147 0.94330416 8.42360953
6.50601274 0.97037369 15.23865323
4.96210037 1.80524071 7.91039668
3.83502311 1.49118908 15.49669156
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.20921678 6.98500444 13.70234376
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64458520 9.52453150 13.90945546
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76643145 8.81986048 12.15847675
7.57318572 6.05444458 8.42242995
6.50019187 5.67093124 15.15617140
5.07830460 6.63345802 7.82360556
4.06092217 5.74405613 15.91051084
5.56352642 3.37696026 16.15020435
5.25078189 2.54582151 13.58173595
8.05696753 7.56235978 16.35300606
1.17756492 3.57937191 15.80277935
1.67066357 6.25105524 14.76441046
5.96665849 5.33696582 17.80998309
3.48229392 6.79921728 18.68591288
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
5.99368027 2.17347418 13.05568216
0.80073326 0.10580246 14.52012488
7.46349528 8.32594565 16.25956335
1.46859385 2.64648335 15.85549397
1.27455939 5.93444338 15.59771453
6.90808433 5.26105513 18.10348881
4.37742119 6.30142957 18.82654831
3.24208562 6.82833487 17.77525178
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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 1347
Maximum index for augmentation-charges 1362 (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) : 0.4228665E+04 (-0.2386090E+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 = 45838.26589394
-Hartree energ DENC = -75946.93730892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.58212086
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01756679
eigenvalues EBANDS = -1935.28773847
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.66531702 eV
energy without entropy = 4228.68288381 energy(sigma->0) = 4228.67117262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4659483E+04 (-0.4556167E+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 = 45838.26589394
-Hartree energ DENC = -75946.93730892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.58212086
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01376974
eigenvalues EBANDS = -6594.80185269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.81746066 eV
energy without entropy = -430.83123040 energy(sigma->0) = -430.82205057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5124876E+03 (-0.5102863E+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 = 45838.26589394
-Hartree energ DENC = -75946.93730892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.58212086
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01170950
eigenvalues EBANDS = -7107.28737718
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.30504540 eV
energy without entropy = -943.31675490 energy(sigma->0) = -943.30894857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1220929E+02 (-0.1216420E+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 = 45838.26589394
-Hartree energ DENC = -75946.93730892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.58212086
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01169103
eigenvalues EBANDS = -7119.49664714
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.51433382 eV
energy without entropy = -955.52602486 energy(sigma->0) = -955.51823083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4027643E+00 (-0.4022332E+00)
number of electron 559.9999719 magnetization
augmentation part 51.8897515 magnetization
Broyden mixing:
rms(total) = 0.81234E+01 rms(broyden)= 0.81178E+01
rms(prec ) = 0.84353E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45838.26589394
-Hartree energ DENC = -75946.93730892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.58212086
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01168718
eigenvalues EBANDS = -7119.89940758
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.91709812 eV
energy without entropy = -955.92878530 energy(sigma->0) = -955.92099385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081356E+03 (-0.4716482E+02)
number of electron 559.9999771 magnetization
augmentation part 42.2392674 magnetization
Broyden mixing:
rms(total) = 0.37611E+01 rms(broyden)= 0.37588E+01
rms(prec ) = 0.37938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45838.26589394
-Hartree energ DENC = -77252.96542801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.57052571
PAW double counting = 45899.24919879 -45502.62471328
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5766.00569859
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.78145463 eV
energy without entropy = -847.79305045 energy(sigma->0) = -847.78531990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4556991E+00 (-0.1443223E+01)
number of electron 559.9999774 magnetization
augmentation part 41.5617970 magnetization
Broyden mixing:
rms(total) = 0.14627E+01 rms(broyden)= 0.14625E+01
rms(prec ) = 0.14907E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.2790 1.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45838.26589394
-Hartree energ DENC = -77460.73300976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.67869929
PAW double counting = 65520.79955385 -65123.84058129
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5569.22507841
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.32575557 eV
energy without entropy = -847.33735140 energy(sigma->0) = -847.32962084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3339102E+00 (-0.9744444E-01)
number of electron 559.9999772 magnetization
augmentation part 41.7771935 magnetization
Broyden mixing:
rms(total) = 0.59268E+00 rms(broyden)= 0.59266E+00
rms(prec ) = 0.60994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5549
1.0854 1.0854 2.4939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45838.26589394
-Hartree energ DENC = -77557.81046951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.64222406
PAW double counting = 75562.94545649 -75166.03976084
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5475.72395631
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99184536 eV
energy without entropy = -847.00344119 energy(sigma->0) = -846.99571064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.4335368E-01 (-0.4131379E-01)
number of electron 559.9999772 magnetization
augmentation part 41.7003516 magnetization
Broyden mixing:
rms(total) = 0.85451E-01 rms(broyden)= 0.85406E-01
rms(prec ) = 0.95989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4935
2.5254 1.3810 1.0337 1.0337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45838.26589394
-Hartree energ DENC = -77681.86537330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.53668149
PAW double counting = 83367.46766182 -82971.14117650
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5356.94094595
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94849167 eV
energy without entropy = -846.96008751 energy(sigma->0) = -846.95235695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6634869E-02 (-0.6634035E-02)
number of electron 559.9999772 magnetization
augmentation part 41.6599191 magnetization
Broyden mixing:
rms(total) = 0.59260E-01 rms(broyden)= 0.59233E-01
rms(prec ) = 0.67484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
2.5588 1.6295 1.0182 1.0182 0.6908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45838.26589394
-Hartree energ DENC = -77705.15182780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10186556
PAW double counting = 82985.80812901 -82589.44561987
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5334.26233421
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95512654 eV
energy without entropy = -846.96672238 energy(sigma->0) = -846.95899182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.6659152E-04 (-0.6308906E-03)
number of electron 559.9999772 magnetization
augmentation part 41.6726336 magnetization
Broyden mixing:
rms(total) = 0.32886E-01 rms(broyden)= 0.32883E-01
rms(prec ) = 0.41814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
2.5054 2.2897 1.0283 1.0283 1.0208 1.0208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45838.26589394
-Hartree energ DENC = -77716.23974125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20949100
PAW double counting = 82763.15725171 -82366.71326367
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5323.36345850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95505995 eV
energy without entropy = -846.96665579 energy(sigma->0) = -846.95892523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1398579E-02 (-0.6914998E-03)
number of electron 559.9999772 magnetization
augmentation part 41.6729668 magnetization
Broyden mixing:
rms(total) = 0.11483E-01 rms(broyden)= 0.11471E-01
rms(prec ) = 0.20556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
2.9557 2.5193 1.1488 1.1488 0.9169 0.9285 0.9285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45838.26589394
-Hartree energ DENC = -77733.86741611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35652125
PAW double counting = 82423.56488811 -82027.05167342
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5305.95343913
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95645853 eV
energy without entropy = -846.96805437 energy(sigma->0) = -846.96032381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.3174871E-02 (-0.4244395E-03)
number of electron 559.9999772 magnetization
augmentation part 41.6778977 magnetization
Broyden mixing:
rms(total) = 0.13252E-01 rms(broyden)= 0.13246E-01
rms(prec ) = 0.17423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
3.1194 2.5399 1.1352 1.1352 1.1525 1.1525 0.8827 0.8827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45838.26589394
-Hartree energ DENC = -77746.34531867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42664222
PAW double counting = 82334.06500538 -81937.50738324
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5293.59323986
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95963340 eV
energy without entropy = -846.97122924 energy(sigma->0) = -846.96349868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3805476E-02 (-0.2571263E-03)
number of electron 559.9999772 magnetization
augmentation part 41.6765779 magnetization
Broyden mixing:
rms(total) = 0.92082E-02 rms(broyden)= 0.92002E-02
rms(prec ) = 0.12135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6102
3.5010 2.3726 2.3726 1.1357 1.1357 0.9156 1.0278 1.0152 1.0152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45838.26589394
-Hartree energ DENC = -77753.75612190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45536924
PAW double counting = 82382.12366840 -81985.56801914
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5286.21299624
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96343888 eV
energy without entropy = -846.97503472 energy(sigma->0) = -846.96730416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4970127E-02 (-0.1230914E-03)
number of electron 559.9999772 magnetization
augmentation part 41.6750052 magnetization
Broyden mixing:
rms(total) = 0.37067E-02 rms(broyden)= 0.37006E-02
rms(prec ) = 0.53596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7218
4.8869 2.7775 2.4839 1.0783 1.0783 1.0913 1.0913 0.8817 0.9244 0.9244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45838.26589394
-Hartree energ DENC = -77762.81685572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48828277
PAW double counting = 82483.57023821 -82087.02125027
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.18348476
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96840900 eV
energy without entropy = -846.98000484 energy(sigma->0) = -846.97227428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2056978E-02 (-0.4142912E-04)
number of electron 559.9999772 magnetization
augmentation part 41.6736330 magnetization
Broyden mixing:
rms(total) = 0.36611E-02 rms(broyden)= 0.36598E-02
rms(prec ) = 0.43013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7017
5.3004 2.8124 2.4711 1.0025 1.0025 1.1432 1.1432 1.0142 1.0142 0.9691
0.8462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45838.26589394
-Hartree energ DENC = -77766.78420489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49435641
PAW double counting = 82492.62971699 -82096.08488273
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.22011253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97046598 eV
energy without entropy = -846.98206182 energy(sigma->0) = -846.97433126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.9365833E-03 (-0.1640252E-04)
number of electron 559.9999772 magnetization
augmentation part 41.6737863 magnetization
Broyden mixing:
rms(total) = 0.23973E-02 rms(broyden)= 0.23960E-02
rms(prec ) = 0.28818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7300
5.6693 2.8029 2.4643 1.3757 1.3757 1.2024 1.0490 1.0490 0.8953 0.8953
0.9907 0.9907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45838.26589394
-Hartree energ DENC = -77767.71349269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48985853
PAW double counting = 82478.46668866 -82081.92240528
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5272.28671255
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97140256 eV
energy without entropy = -846.98299840 energy(sigma->0) = -846.97526784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.7476926E-03 (-0.2740415E-05)
number of electron 559.9999772 magnetization
augmentation part 41.6740491 magnetization
Broyden mixing:
rms(total) = 0.12291E-02 rms(broyden)= 0.12288E-02
rms(prec ) = 0.16104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8673
6.9267 3.2253 2.5357 2.4214 0.9612 0.9612 1.1646 1.1646 0.8632 1.0273
1.0273 0.9979 0.9979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45838.26589394
-Hartree energ DENC = -77768.44533068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48647697
PAW double counting = 82467.79027123 -82071.24656731
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5271.55166124
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97215026 eV
energy without entropy = -846.98374610 energy(sigma->0) = -846.97601554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.5230150E-03 (-0.3484738E-05)
number of electron 559.9999772 magnetization
augmentation part 41.6743699 magnetization
Broyden mixing:
rms(total) = 0.71626E-03 rms(broyden)= 0.71570E-03
rms(prec ) = 0.86897E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8677
7.0898 3.3834 2.6204 2.4651 1.3069 1.3069 0.9863 0.9863 1.0308 1.0308
0.8813 0.8813 1.0893 1.0893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45838.26589394
-Hartree energ DENC = -77769.10871352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48329678
PAW double counting = 82461.62211797 -82065.07914717
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.88488809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97267327 eV
energy without entropy = -846.98426911 energy(sigma->0) = -846.97653855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.1092814E-03 (-0.3316739E-05)
number of electron 559.9999772 magnetization
augmentation part 41.6741515 magnetization
Broyden mixing:
rms(total) = 0.67220E-03 rms(broyden)= 0.67103E-03
rms(prec ) = 0.74282E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8256
7.3689 3.5214 2.7854 2.4740 1.2513 1.2513 0.9880 0.9880 1.1268 1.1268
0.9217 0.8695 0.8695 0.9209 0.9209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45838.26589394
-Hartree energ DENC = -77769.24664057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48624646
PAW double counting = 82462.37811683 -82065.83474989
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.75041615
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97278255 eV
energy without entropy = -846.98437839 energy(sigma->0) = -846.97664783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2738000E-04 (-0.4031550E-06)
number of electron 559.9999772 magnetization
augmentation part 41.6743121 magnetization
Broyden mixing:
rms(total) = 0.57851E-03 rms(broyden)= 0.57845E-03
rms(prec ) = 0.62352E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7960
7.3241 3.6219 2.7969 2.4624 1.3480 1.3480 1.2669 1.0439 1.0439 0.9180
0.9180 0.8550 0.9835 0.9835 0.9111 0.9111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45838.26589394
-Hartree energ DENC = -77769.28901897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48561647
PAW double counting = 82461.57009134 -82065.02582948
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.70833006
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97280993 eV
energy without entropy = -846.98440577 energy(sigma->0) = -846.97667521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1572693E-04 (-0.1650548E-06)
number of electron 559.9999772 magnetization
augmentation part 41.6743135 magnetization
Broyden mixing:
rms(total) = 0.31989E-03 rms(broyden)= 0.31981E-03
rms(prec ) = 0.35568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9015
7.8636 4.5968 2.9263 2.4912 2.0943 1.2929 1.2929 1.0870 1.0097 1.0097
0.9628 0.8804 0.8804 1.0049 1.0049 0.9642 0.9642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45838.26589394
-Hartree energ DENC = -77769.31379184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48627993
PAW double counting = 82463.01926080 -82066.47467762
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.68455770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97282566 eV
energy without entropy = -846.98442150 energy(sigma->0) = -846.97669094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1168776E-04 (-0.1643506E-06)
number of electron 559.9999772 magnetization
augmentation part 41.6742940 magnetization
Broyden mixing:
rms(total) = 0.12488E-03 rms(broyden)= 0.12471E-03
rms(prec ) = 0.14709E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8862
7.9779 4.7110 2.9012 2.4770 2.3286 1.3043 1.3043 1.0338 1.0338 0.9851
0.9851 1.0572 1.0572 1.1154 1.0421 0.8517 0.8927 0.8927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45838.26589394
-Hartree energ DENC = -77769.38425109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48698615
PAW double counting = 82463.92376211 -82067.37882075
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.61517454
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97283735 eV
energy without entropy = -846.98443319 energy(sigma->0) = -846.97670263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2123830E-05 (-0.7193860E-07)
number of electron 559.9999772 magnetization
augmentation part 41.6742940 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45838.26589394
-Hartree energ DENC = -77769.40750126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48723798
PAW double counting = 82464.40314679 -82067.85830129
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.59208246
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97283947 eV
energy without entropy = -846.98443531 energy(sigma->0) = -846.97670475
--------------------------------------------------------------------------------------------------------
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 -90.2989 2 -90.2962 3 -90.2482 4 -89.9516 5 -90.0489
6 -90.2180 7 -90.4273 8 -90.1724 9 -90.2368 10 -90.3590
11 -89.9226 12 -90.4261 13 -90.2050 14 -90.3699 15 -90.4533
16 -90.2764 17 -91.1600 18 -89.9685 19 -90.3906 20 -90.1892
21 -90.4532 22 -90.2381 23 -90.1672 24 -90.5933 25 -89.9461
26 -90.5810 27 -90.1828 28 -91.1914 29 -90.7484 30 -90.6373
31 -90.5282 32 -75.4377 33 -76.3004 34 -76.1480 35 -76.0081
36 -76.4534 37 -76.1133 38 -76.1397 39 -75.9993 40 -76.0596
41 -76.2305 42 -76.0670 43 -75.7096 44 -76.1910 45 -76.2947
46 -76.1896 47 -76.7099 48 -75.4678 49 -75.9560 50 -76.0989
51 -76.2456 52 -76.4185 53 -76.2059 54 -76.1562 55 -76.2449
56 -76.0467 57 -76.3542 58 -76.0461 59 -76.3753 60 -76.1128
61 -76.0654 62 -76.4491 63 -75.4707 64 -76.5134 65 -76.1298
66 -76.9159 67 -76.5093 68 -76.4244 69 -76.1126 70 -76.5692
71 -76.0692 72 -76.3553 73 -76.0546 74 -76.5361 75 -76.2687
76 -76.7467 77 -76.2869 78 -76.3788 79 -75.4985 80 -76.1076
81 -76.0845 82 -76.4963 83 -76.4915 84 -76.2406 85 -76.1558
86 -76.9254 87 -76.0443 88 -76.5217 89 -76.0364 90 -76.4835
91 -76.1737 92 -76.2332 93 -76.1848 94 -76.3962 95 -76.5274
96 -76.5902 97 -76.2373 98 -76.3922 99 -76.1496 100 -76.1980
101 -74.7139 102 -38.9255 103 -40.6633 104 -38.9617 105 -40.6124
106 -38.9439 107 -40.7157 108 -38.9741 109 -40.6949 110 -40.4931
111 -40.3081 112 -40.5122 113 -40.2850 114 -40.2262 115 -40.3253
116 -38.1354 117 -39.2575
E-fermi : -1.2254 XC(G=0): -6.1541 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8707 2.00000
3 -21.8528 2.00000
4 -21.7033 2.00000
5 -21.6239 2.00000
6 -21.5954 2.00000
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250 -3.2698 2.00000
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254 -3.1792 2.00000
255 -3.1518 2.00000
256 -3.1326 2.00000
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258 -3.0980 2.00000
259 -3.0762 2.00000
260 -3.0539 2.00000
261 -3.0459 2.00000
262 -3.0263 2.00000
263 -3.0130 2.00000
264 -3.0015 2.00000
265 -2.9834 2.00000
266 -2.9654 2.00000
267 -2.9542 2.00000
268 -2.8737 2.00000
269 -2.8556 2.00000
270 -2.8382 2.00000
271 -2.8062 2.00000
272 -2.7541 2.00000
273 -2.7212 2.00000
274 -2.6893 2.00000
275 -2.6542 2.00000
276 -2.5611 2.00000
277 -2.5013 2.00000
278 -2.4613 2.00000
279 -2.4240 2.00000
280 -1.3937 1.99996
281 2.5651 -0.00000
282 3.1355 -0.00000
283 3.6205 -0.00000
284 3.9763 -0.00000
285 4.3900 0.00000
286 4.4586 0.00000
287 4.4888 0.00000
288 4.5920 0.00000
289 4.6044 0.00000
290 4.7882 0.00000
291 4.8481 0.00000
292 5.0502 0.00000
293 5.1638 0.00000
294 5.1979 0.00000
295 5.2384 0.00000
296 5.2949 0.00000
297 5.3575 0.00000
298 5.3740 0.00000
299 5.4264 0.00000
300 5.4838 0.00000
301 5.5776 0.00000
302 5.6485 0.00000
303 5.7090 0.00000
304 5.7308 0.00000
305 5.8581 0.00000
306 5.9039 0.00000
307 5.9802 0.00000
308 6.0285 0.00000
309 6.0574 0.00000
310 6.1065 0.00000
311 6.1902 0.00000
312 6.2223 0.00000
313 6.2501 0.00000
314 6.2830 0.00000
315 6.3304 0.00000
316 6.3429 0.00000
317 6.3786 0.00000
318 6.4071 0.00000
319 6.4396 0.00000
320 6.5016 0.00000
321 6.5317 0.00000
322 6.5518 0.00000
323 6.5822 0.00000
324 6.5868 0.00000
325 6.6420 0.00000
326 6.6517 0.00000
327 6.6662 0.00000
328 6.7518 0.00000
329 6.7605 0.00000
330 6.7969 0.00000
331 6.8234 0.00000
332 6.8365 0.00000
333 6.8588 0.00000
334 6.8786 0.00000
335 6.9008 0.00000
336 6.9176 0.00000
337 6.9892 0.00000
338 7.0057 0.00000
339 7.0737 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9401 2.00000
3 -21.7961 2.00000
4 -21.6875 2.00000
5 -21.6382 2.00000
6 -21.5797 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 26.805 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.805 37.410 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.000 -0.001 -0.000 4.283 -0.000 -0.000 7.988 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.988
-0.004 -0.005 7.988 -0.000 0.000 14.908 -0.001 0.000
-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.907 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.907
total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.200 0.016 0.074 -0.082 -0.008 -0.033
-7.078 3.881 -0.118 -0.010 -0.041 0.047 0.005 0.019
0.200 -0.118 5.978 0.057 -0.119 -1.968 -0.014 0.046
0.016 -0.010 0.057 6.441 0.023 -0.014 -2.147 -0.010
0.074 -0.041 -0.119 0.023 5.975 0.046 -0.010 -1.964
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-0.033 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57511.52367 57462.94580-69136.39205 -88.26795 411.31445 -140.94599
Hartree 67454.23226 67170.70288-56855.44577 0.16531 447.62007 -101.44913
E(xc) -2610.68688 -2609.16953 -2610.68229 0.55794 -0.18470 -0.23895
Local ************************118092.86786 91.29708 -879.02665 217.66205
n-local -798.96777 -795.17257 -782.00900 -11.34989 -4.36132 -0.31407
augment 335.43651 332.27561 329.59839 1.12446 1.65182 1.59186
Kinetic 10529.27772 10478.89145 10436.90210 15.69440 25.32527 21.06943
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.9233579 -25.4489945 -41.5635679 9.2213512 2.3389367 -2.6247941
in kB -15.0698735 -18.3294255 -29.9358121 6.6416011 1.6845996 -1.8904860
external PRESSURE = -21.1117037 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.899E+02 -.956E+02 -.679E+03 -.110E+03 0.112E+03 0.717E+03 0.220E+02 -.169E+02 -.347E+02 -.686E-03 0.491E-03 0.653E-03
-.120E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.360E-06 -.538E-04 -.309E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.212E-04 -.471E-04 -.427E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.678E-05 -.209E-04 -.892E-05
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.750E-05 0.418E-04 -.116E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.441E-05 -.338E-04 -.120E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.103E-04 -.633E-04 0.238E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.284E-04 -.206E-04 0.285E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.877E-05 0.460E-04 -.371E-04
-.348E+02 0.380E+02 -.270E+02 0.407E+02 -.409E+02 0.226E+02 -.582E+01 0.289E+01 0.436E+01 -.233E-04 -.344E-04 0.449E-04
0.460E+02 0.541E+02 -.966E+02 -.518E+02 -.587E+02 0.933E+02 0.582E+01 0.460E+01 0.335E+01 0.165E-04 -.605E-04 0.917E-04
0.476E+02 -.761E+02 -.145E+03 -.525E+02 0.827E+02 0.145E+03 0.499E+01 -.661E+01 0.534E+00 -.912E-05 -.590E-04 0.124E-03
-.263E+02 0.752E+02 -.164E+03 0.289E+02 -.829E+02 0.164E+03 -.261E+01 0.773E+01 -.558E+00 0.331E-04 -.449E-04 0.211E-03
0.283E+02 -.235E+01 -.205E+03 -.319E+02 -.174E+00 0.212E+03 0.353E+01 0.255E+01 -.699E+01 0.236E-05 0.441E-04 0.279E-03
-.847E+02 0.563E+01 -.165E+03 0.912E+02 -.611E+01 0.167E+03 -.735E+01 0.507E+00 -.256E+01 -.198E-04 0.582E-04 0.739E-04
-.504E+02 0.213E+02 -.126E+03 0.541E+02 -.233E+02 0.126E+03 -.577E+01 0.316E+01 -.122E+01 -.122E-03 0.659E-04 0.658E-04
0.393E+02 -.243E+02 -.507E+02 -.418E+02 0.245E+02 0.402E+02 0.265E+01 -.464E+00 0.885E+01 -.566E-04 0.599E-04 0.195E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.211E+02 0.975E+02 -.192E-12 -.881E-12 0.347E-11 0.138E+03 0.211E+02 -.975E+02 -.981E-03 0.453E-03 0.234E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.006376 0.078603 0.080016
3.65212 1.18156 7.18930 -0.085423 -0.052868 -0.077627
2.94997 0.85494 14.25888 -0.046321 0.011244 0.036053
0.98910 3.84707 3.50002 -0.007116 -0.018449 -0.030455
0.92085 3.69558 10.83033 -0.110592 0.518149 -0.627850
3.43530 3.58730 5.34971 -0.010937 0.011937 -0.081045
3.37067 3.35499 12.55859 0.020342 -0.093876 -0.128048
1.26609 6.12413 8.94221 -0.115866 -0.244780 0.237246
3.70954 6.05660 7.17783 -0.031155 0.002312 0.038887
3.20217 5.73954 14.46723 0.114985 0.010491 0.138120
1.11662 8.70475 3.42756 0.000448 -0.008217 -0.038473
0.87078 8.50959 10.85368 0.309765 -0.164079 -0.090124
3.51474 8.46827 5.34655 -0.020150 -0.030723 -0.090377
3.38139 8.17227 12.63122 0.002077 0.055064 -0.043641
6.09869 1.66134 9.05363 0.037724 -0.036839 -0.226954
8.48284 0.93746 7.21389 0.070880 -0.034705 -0.110429
7.93817 1.17791 14.44956 0.001231 0.027733 0.036588
5.82459 3.56938 3.47336 0.044452 -0.008955 -0.010446
5.85726 4.11193 10.79327 -0.257268 0.844998 -0.178857
8.26296 3.36034 5.36980 0.009371 0.066356 -0.085044
8.18565 3.43275 12.55446 0.008899 -0.004922 -0.013175
6.17059 6.58832 9.01652 -0.058746 -0.080382 0.106302
8.54518 5.86533 7.14066 0.072670 0.015050 0.017094
7.95920 6.38059 15.22512 0.040624 -0.035589 0.069150
5.89578 8.44666 3.45139 0.049608 -0.007734 0.006418
5.76001 8.98597 10.84576 0.389984 -0.648512 0.552945
8.36136 8.25931 5.29831 0.011323 0.003904 -0.104108
8.21274 8.32867 12.75530 0.018209 0.013255 0.000981
9.40285 3.75620 15.25870 -0.059631 0.013418 0.019477
5.29617 2.11516 15.17765 0.039523 -0.060788 -0.009049
5.47838 5.02767 16.24737 1.039619 -0.347120 0.908974
0.70693 0.14143 2.41478 -0.016874 -0.014909 0.021172
0.80354 0.27316 10.26625 -0.112326 0.000535 -0.053964
2.94701 2.33916 6.28181 0.005521 0.008750 0.034424
2.89663 1.81115 12.92983 0.014003 -0.006603 -0.025156
1.51405 2.61122 2.51433 0.000994 0.037432 0.010383
1.53129 2.68814 9.71572 -0.025593 -0.174220 -0.068947
4.08418 4.76374 6.26957 0.020789 -0.069020 -0.007609
3.50937 4.24150 13.92545 0.014592 0.163598 0.191547
4.54227 3.00340 4.30632 0.033615 -0.020164 0.009704
4.37915 3.64663 11.25426 -0.517511 -0.684538 1.176124
2.17960 4.23687 4.54798 -0.038667 0.020259 0.018896
1.95037 3.96936 12.01652 0.038832 0.001939 0.037709
2.61443 0.67776 8.34077 0.030315 -0.005622 -0.016568
1.48552 0.65774 14.94603 0.009239 0.008530 -0.009361
0.14594 1.40314 7.86828 -0.038123 0.026887 -0.026521
8.74826 2.22685 15.43119 -0.004603 0.006362 -0.018014
0.50429 5.06347 2.56386 -0.008749 -0.016535 0.021848
0.70026 5.12930 10.09721 -0.300754 0.189201 -0.507678
3.01379 7.22496 6.27768 -0.012834 0.051588 -0.009217
3.70029 6.70292 13.23277 0.030412 -0.121436 0.249113
1.62502 7.42434 2.49227 0.004017 0.005815 0.022472
1.41301 7.57706 9.64875 -0.032030 0.137174 0.043686
4.11910 9.66193 6.27926 0.020893 -0.024942 0.023861
3.68433 9.21041 13.84637 0.014522 -0.022907 -0.012959
4.65353 7.88023 4.34164 0.016463 0.004242 0.029921
4.29534 8.47306 11.32413 0.137945 -0.031515 -0.015273
2.28489 9.10392 4.49575 -0.012679 0.025550 0.033099
1.83285 8.39873 12.16728 0.043850 -0.017902 0.036502
2.70938 5.61923 8.39061 0.070521 0.020874 -0.072957
0.28934 6.25201 7.65414 -0.016482 0.067084 -0.083133
8.92255 5.19712 15.92514 0.040901 -0.010394 0.028898
5.44646 9.61874 2.44216 0.012029 -0.010924 0.012699
5.61774 0.77526 10.33697 0.066215 -0.055601 0.256721
7.97477 1.89250 6.00260 -0.026372 0.025238 0.039084
7.65891 1.95410 13.03093 0.003477 0.007455 -0.019114
6.34807 2.30089 2.53032 -0.009551 0.026283 0.005997
6.42912 3.15709 9.60395 0.084392 -0.054208 0.197126
8.57548 4.32833 6.63677 -0.010958 -0.087826 -0.034022
9.02403 4.15433 13.72224 0.024973 0.010678 -0.016247
9.51132 3.20221 4.34874 0.053582 -0.031746 0.002034
9.23204 3.17467 11.40587 1.079175 -0.334883 -1.730754
6.98899 3.94268 4.55149 -0.046071 0.013478 0.012613
6.89131 4.23554 12.04884 0.020594 0.007368 -0.001917
7.40348 0.94330 8.42361 -0.098158 0.025035 0.083651
6.50601 0.97037 15.23865 0.024283 -0.060687 -0.029683
4.96210 1.80524 7.91040 0.076086 0.017635 0.093378
3.83502 1.49119 15.49669 -0.106912 -0.078356 -0.038009
5.40975 4.75821 2.47045 -0.008460 -0.000872 -0.010452
5.73783 5.63544 10.25661 -0.191091 0.059213 -0.327824
8.05979 6.77225 5.88408 -0.032714 0.041674 0.006136
8.20922 6.98500 13.70234 0.054676 0.040409 -0.070004
6.38818 7.16377 2.51243 0.008965 0.016884 0.012003
6.32809 8.08806 9.62085 -0.018453 0.126196 -0.049148
8.67768 9.19784 6.59030 0.011976 -0.023239 0.019437
8.64459 9.52453 13.90946 0.007170 -0.006048 -0.018230
9.60864 8.12604 4.27782 0.061805 -0.026400 0.021391
9.13650 8.06737 11.37972 -0.709133 0.431638 1.651881
7.09137 8.85605 4.48321 -0.052458 0.036890 0.000573
6.76643 8.81986 12.15848 0.005816 -0.004330 0.000998
7.57319 6.05444 8.42243 -0.024120 -0.005304 -0.002687
6.50019 5.67093 15.15617 -0.071309 -0.011209 -0.332806
5.07830 6.63346 7.82361 0.010742 0.022170 -0.044114
4.06092 5.74406 15.91051 -0.627391 0.072326 -0.352311
5.56353 3.37696 16.15020 -0.103526 0.317021 -0.126011
5.25078 2.54582 13.58174 -0.023930 -0.005735 -0.098851
8.05697 7.56236 16.35301 0.024415 0.018820 -0.004931
1.17756 3.57937 15.80278 0.052706 -0.000632 -0.001371
1.67066 6.25106 14.76441 0.417731 -0.100363 0.169106
5.96666 5.33697 17.80998 0.000041 0.172579 -0.170913
3.48229 6.79922 18.68591 1.870223 -0.766866 2.701443
1.01464 1.08523 2.51103 0.002858 -0.016266 -0.013189
1.95568 2.89529 1.69761 0.007060 -0.015458 -0.004656
0.94436 5.95778 2.56480 0.010397 0.012041 -0.011284
2.05618 7.67303 1.65822 -0.000493 -0.015552 0.002116
5.78160 0.81113 2.52924 0.002280 -0.014975 -0.027320
6.72430 2.56641 1.67514 0.000443 -0.012093 0.004256
5.78424 5.68039 2.53562 0.012997 0.019589 -0.009907
6.77779 7.41649 1.65929 0.004460 -0.017931 0.006044
5.99368 2.17347 13.05568 0.019172 0.002598 -0.028696
0.80073 0.10580 14.52012 -0.011616 0.002400 0.001601
7.46350 8.32595 16.25956 0.008082 0.008167 0.023533
1.46859 2.64648 15.85549 0.009724 -0.003928 0.010145
1.27456 5.93444 15.59771 -0.014355 0.024429 0.006653
6.90808 5.26106 18.10349 -0.871048 0.031703 -0.536025
4.37742 6.30143 18.82655 -2.065547 1.103973 -1.007100
3.24209 6.82833 17.77525 0.180020 -0.281549 -1.587592
-----------------------------------------------------------------------------------
total drift: 0.087731 0.015298 -0.004186
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9728394720 eV
energy without entropy= -846.9844353121 energy(sigma->0) = -846.97670475
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.983 0.500 2.114
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 0.604 0.925 0.472 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.954 0.476 2.050
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 0.623 0.985 0.515 2.123
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 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 0.947 0.472 2.038
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.438 1.938
29 0.624 0.960 0.478 2.061
30 0.628 0.978 0.495 2.102
31 0.620 0.957 0.482 2.058
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.237 2.977 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 3.001 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.961 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 1.235 2.987 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 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
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 2.953 0.006 4.199
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.240 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.950 0.005 4.188
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 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.238 2.993 0.006 4.238
93 1.231 3.007 0.005 4.242
94 1.238 2.967 0.006 4.210
95 1.234 2.984 0.005 4.223
96 1.244 2.987 0.010 4.240
97 1.244 2.955 0.011 4.210
98 1.245 2.960 0.011 4.215
99 1.246 2.951 0.011 4.208
100 1.234 2.952 0.009 4.195
101 1.243 2.934 0.014 4.191
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 0.153
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.145 0.005 0.000 0.151
116 0.138 0.004 0.000 0.142
117 0.165 0.007 0.001 0.173
--------------------------------------------------
tot 108.10 239.28 16.11 363.49
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1044.012
User time (sec): 846.854
System time (sec): 197.158
Elapsed time (sec): 1045.518
Maximum memory used (kb): 947880.
Average memory used (kb): N/A
Minor page faults: 315782
Major page faults: 0
Voluntary context switches: 22829