./iterations/neb0_image01_iter14_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 23:57:32
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 1.60 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- 43 1.64 39 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 1.63 51 1.64 94 1.66
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 1.57 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 1.63 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 0.386 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 1.66 76 1.67
31 0.565 0.515 0.694- 92 1.64 100 1.64 95 1.64 94 1.66
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 0.436 0.595- 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 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.068 0.638- 111 0.98 3 1.63
46 0.015 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- 14 1.63 12 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 1.57 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 0.099 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 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 0.978 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 0.646- 24 1.63 31 1.64
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.416 0.589 0.679- 31 1.66 10 1.66
95 0.570 0.347 0.689- 30 1.62 31 1.64
96 0.539 0.261 0.580- 110 0.98 30 1.66
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.173 0.641 0.630- 114 0.97 10 1.63
100 0.612 0.548 0.760- 115 0.98 31 1.64
101 0.358 0.697 0.799- 117 0.96 116 1.01
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 0.855 0.694- 97 0.97
113 0.151 0.272 0.677- 98 0.98
114 0.130 0.609 0.666- 99 0.97
115 0.708 0.539 0.772- 100 0.98
116 0.448 0.647 0.802- 101 1.01
117 0.337 0.699 0.759- 101 0.96
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
0.302582250 0.087725770 0.608633090
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345958320 0.344257180 0.536001950
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.329430860 0.589035810 0.617806930
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347023150 0.838592920 0.539150670
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814686670 0.120965150 0.616776510
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.839992480 0.352310480 0.535848900
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817010820 0.654777600 0.649949820
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842813140 0.854810460 0.544438920
0.964879450 0.385534730 0.651309370
0.543520600 0.216780610 0.647849940
0.564877420 0.515267740 0.694482450
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297461060 0.185779320 0.551872280
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360107800 0.435566540 0.594581040
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200145160 0.407325990 0.512980560
0.268303470 0.069554680 0.356021960
0.152365550 0.067626700 0.637943480
0.014977020 0.143995640 0.335854020
0.897704270 0.228620230 0.658645800
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.379812280 0.687727560 0.565141800
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.378065490 0.945186910 0.591029650
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188098770 0.861930900 0.519401300
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916105290 0.533443940 0.679835620
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.785949700 0.200537960 0.556199240
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926036360 0.426423970 0.585713190
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707218910 0.434738310 0.514297100
0.759774050 0.096805540 0.359557990
0.667753290 0.099262960 0.650437780
0.509230030 0.185260820 0.337651730
0.393282500 0.152691380 0.661462770
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842495010 0.716996900 0.584809510
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887141470 0.977511660 0.593701520
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694337000 0.905164330 0.518986510
0.777189760 0.621330640 0.359507640
0.666926880 0.581740490 0.646475770
0.521155360 0.680751250 0.333947090
0.416130080 0.589098370 0.678959540
0.570447230 0.347090040 0.689221370
0.538826250 0.261426390 0.579678250
0.827018950 0.776262210 0.698051410
0.120971670 0.367311690 0.674494230
0.172953170 0.641267320 0.630479220
0.612498830 0.547627350 0.760228710
0.358199560 0.697463250 0.798834480
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
0.615202140 0.223183170 0.557282630
0.082126540 0.010982060 0.619772750
0.766031640 0.854556650 0.694097950
0.150706640 0.271504750 0.676749140
0.130482340 0.609244750 0.665630050
0.708294010 0.539433140 0.771853000
0.447906770 0.646693390 0.801790910
0.337015340 0.698621520 0.758649650
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
0.30258225 0.08772577 0.60863309
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34595832 0.34425718 0.53600195
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.32943086 0.58903581 0.61780693
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34702315 0.83859292 0.53915067
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81468667 0.12096515 0.61677651
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.83999248 0.35231048 0.53584890
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81701082 0.65477760 0.64994982
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84281314 0.85481046 0.54443892
0.96487945 0.38553473 0.65130937
0.54352060 0.21678061 0.64784994
0.56487742 0.51526774 0.69448245
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29746106 0.18577932 0.55187228
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36010780 0.43556654 0.59458104
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20014516 0.40732599 0.51298056
0.26830347 0.06955468 0.35602196
0.15236555 0.06762670 0.63794348
0.01497702 0.14399564 0.33585402
0.89770427 0.22862023 0.65864580
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.37981228 0.68772756 0.56514180
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37806549 0.94518691 0.59102965
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18809877 0.86193090 0.51940130
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91610529 0.53344394 0.67983562
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78594970 0.20053796 0.55619924
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92603636 0.42642397 0.58571319
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70721891 0.43473831 0.51429710
0.75977405 0.09680554 0.35955799
0.66775329 0.09926296 0.65043778
0.50923003 0.18526082 0.33765173
0.39328250 0.15269138 0.66146277
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84249501 0.71699690 0.58480951
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88714147 0.97751166 0.59370152
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69433700 0.90516433 0.51898651
0.77718976 0.62133064 0.35950764
0.66692688 0.58174049 0.64647577
0.52115536 0.68075125 0.33394709
0.41613008 0.58909837 0.67895954
0.57044723 0.34709004 0.68922137
0.53882625 0.26142639 0.57967825
0.82701895 0.77626221 0.69805141
0.12097167 0.36731169 0.67449423
0.17295317 0.64126732 0.63047922
0.61249883 0.54762735 0.76022871
0.35819956 0.69746325 0.79883448
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
0.61520214 0.22318317 0.55728263
0.08212654 0.01098206 0.61977275
0.76603164 0.85455665 0.69409795
0.15070664 0.27150475 0.67674914
0.13048234 0.60924475 0.66563005
0.70829401 0.53943314 0.77185300
0.44790677 0.64669339 0.80179091
0.33701534 0.69862152 0.75864965
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94845827 0.85482798 14.25886127
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37112858 3.35455212 12.55728216
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.21007972 5.73975342 14.47378306
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38150462 8.17151776 12.63104937
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93856761 1.17872313 14.44964271
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18515552 3.43302606 12.55369656
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96121487 6.38036246 15.22681640
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21264094 8.32954666 12.75494080
9.40209412 3.75677378 15.25866750
5.29623865 2.11237963 15.17762108
5.50434634 5.02093374 16.27011260
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89855576 1.81029314 12.92908718
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.50900564 4.24429975 13.92965434
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95027849 3.96911479 12.01794441
2.61443487 0.67776306 8.34076855
1.48469868 0.65897621 14.94553571
0.14594088 1.40313959 7.86828051
8.74751767 2.22774868 15.43054304
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.70101240 6.70143742 13.23996125
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68399112 9.21020371 13.84645351
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83289461 8.39893051 12.16836745
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.92682310 5.19804845 15.92697136
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65854538 1.95410605 13.03045781
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02359462 4.15521162 13.72190119
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89136737 4.23622921 12.04878788
7.40348147 0.94330416 8.42360953
6.50680174 0.96725005 15.23824817
4.96210037 1.80524071 7.91039668
3.83227053 1.48787367 15.49653811
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.20954098 6.98664723 13.70073006
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64459037 9.52518642 13.90904923
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76584192 8.82021088 12.15864988
7.57318572 6.05444458 8.42242995
6.49874894 5.66866549 15.14542747
5.07830460 6.63345802 7.82360556
4.05490466 5.74036303 15.90644684
5.55862035 3.38215642 16.14685771
5.25049540 2.54742240 13.58051654
8.05873729 7.56414738 16.35372506
1.17878666 3.57920265 15.80183498
1.68531103 6.24871397 14.77066541
5.96838460 5.33625614 17.81039494
3.49041114 6.79630510 18.71483857
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
5.99472652 2.17476823 13.05583913
0.80026729 0.10701271 14.51983766
7.46445743 8.32707346 16.26110466
1.46853373 2.64562917 15.85466229
1.27146168 5.93667580 15.59416781
6.90184349 5.25640913 18.08272509
4.36454690 6.30158733 18.78410087
3.28398532 6.80759165 17.77340123
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1352 (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) : 0.4229171E+04 (-0.2386160E+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 = 45820.70036615
-Hartree energ DENC = -75928.62857344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.63767055
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01611190
eigenvalues EBANDS = -1935.58264379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.17062398 eV
energy without entropy = 4229.18673588 energy(sigma->0) = 4229.17599461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4660132E+04 (-0.4556761E+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 = 45820.70036615
-Hartree energ DENC = -75928.62857344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.63767055
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01264133
eigenvalues EBANDS = -6595.74324287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.96122186 eV
energy without entropy = -430.97386320 energy(sigma->0) = -430.96543564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5124755E+03 (-0.5102756E+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 = 45820.70036615
-Hartree energ DENC = -75928.62857344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.63767055
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01170564
eigenvalues EBANDS = -7108.21782946
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.43674414 eV
energy without entropy = -943.44844978 energy(sigma->0) = -943.44064602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220742E+02 (-0.1216198E+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 = 45820.70036615
-Hartree energ DENC = -75928.62857344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.63767055
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01168378
eigenvalues EBANDS = -7120.42522595
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.64416249 eV
energy without entropy = -955.65584627 energy(sigma->0) = -955.64805708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4018443E+00 (-0.4013053E+00)
number of electron 559.9999742 magnetization
augmentation part 51.8856984 magnetization
Broyden mixing:
rms(total) = 0.81221E+01 rms(broyden)= 0.81165E+01
rms(prec ) = 0.84339E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.70036615
-Hartree energ DENC = -75928.62857344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.63767055
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01168001
eigenvalues EBANDS = -7120.82706649
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.04600681 eV
energy without entropy = -956.05768681 energy(sigma->0) = -956.04990014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080838E+03 (-0.4714238E+02)
number of electron 559.9999789 magnetization
augmentation part 42.2379173 magnetization
Broyden mixing:
rms(total) = 0.37609E+01 rms(broyden)= 0.37586E+01
rms(prec ) = 0.37937E+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 = 45820.70036615
-Hartree energ DENC = -77235.05802901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.61716536
PAW double counting = 45896.97620926 -45500.33904898
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5766.58767129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.96224170 eV
energy without entropy = -847.97383751 energy(sigma->0) = -847.96610697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.4625261E+00 (-0.1438057E+01)
number of electron 559.9999791 magnetization
augmentation part 41.5591520 magnetization
Broyden mixing:
rms(total) = 0.14624E+01 rms(broyden)= 0.14622E+01
rms(prec ) = 0.14904E+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 = 45820.70036615
-Hartree energ DENC = -77443.54666878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.73570575
PAW double counting = 65517.37031742 -65120.39543999
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5569.09276298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.49971559 eV
energy without entropy = -847.51131143 energy(sigma->0) = -847.50358087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3368763E+00 (-0.9671061E-01)
number of electron 559.9999789 magnetization
augmentation part 41.7752500 magnetization
Broyden mixing:
rms(total) = 0.59244E+00 rms(broyden)= 0.59242E+00
rms(prec ) = 0.60976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5570
1.0861 1.0861 2.4988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.70036615
-Hartree energ DENC = -77541.33333754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.70680863
PAW double counting = 75560.97529607 -75164.04621377
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5474.89452565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16283926 eV
energy without entropy = -847.17443510 energy(sigma->0) = -847.16670454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4562578E-01 (-0.4145408E-01)
number of electron 559.9999790 magnetization
augmentation part 41.6986393 magnetization
Broyden mixing:
rms(total) = 0.85768E-01 rms(broyden)= 0.85723E-01
rms(prec ) = 0.96378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4983
2.5228 1.0358 1.0358 1.3990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.70036615
-Hartree energ DENC = -77666.37689394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.62251929
PAW double counting = 83382.02367907 -82985.67473139
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5355.14091950
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11721348 eV
energy without entropy = -847.12880932 energy(sigma->0) = -847.12107876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6336119E-02 (-0.6927023E-02)
number of electron 559.9999790 magnetization
augmentation part 41.6571455 magnetization
Broyden mixing:
rms(total) = 0.59106E-01 rms(broyden)= 0.59078E-01
rms(prec ) = 0.67407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3863
2.5564 1.6599 1.0247 1.0247 0.6656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.70036615
-Hartree energ DENC = -77689.77416793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17342355
PAW double counting = 82960.71415901 -82564.32898872
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5332.33710849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12354960 eV
energy without entropy = -847.13514544 energy(sigma->0) = -847.12741488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2829933E-03 (-0.6475974E-03)
number of electron 559.9999790 magnetization
augmentation part 41.6701891 magnetization
Broyden mixing:
rms(total) = 0.33000E-01 rms(broyden)= 0.32997E-01
rms(prec ) = 0.41977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
2.5048 2.2702 1.0294 1.0294 1.0184 1.0184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.70036615
-Hartree energ DENC = -77700.92608493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28145947
PAW double counting = 82743.11632410 -82346.64973086
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5321.37436737
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12326660 eV
energy without entropy = -847.13486244 energy(sigma->0) = -847.12713188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1165327E-02 (-0.6896102E-03)
number of electron 559.9999790 magnetization
augmentation part 41.6707527 magnetization
Broyden mixing:
rms(total) = 0.11560E-01 rms(broyden)= 0.11548E-01
rms(prec ) = 0.20747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5086
2.9676 2.5180 1.1506 1.1506 0.9103 0.9314 0.9314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.70036615
-Hartree energ DENC = -77718.33545577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42314101
PAW double counting = 82419.51920607 -82022.98572437
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5304.17473185
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12443193 eV
energy without entropy = -847.13602777 energy(sigma->0) = -847.12829721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3164073E-02 (-0.4397280E-03)
number of electron 559.9999790 magnetization
augmentation part 41.6757816 magnetization
Broyden mixing:
rms(total) = 0.13352E-01 rms(broyden)= 0.13346E-01
rms(prec ) = 0.17502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
3.1283 2.5405 1.1513 1.1513 1.1498 1.1498 0.8865 0.8865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.70036615
-Hartree energ DENC = -77731.24709257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49529383
PAW double counting = 82325.94794304 -81929.36758882
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5291.38528448
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12759600 eV
energy without entropy = -847.13919184 energy(sigma->0) = -847.13146128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3841686E-02 (-0.2741614E-03)
number of electron 559.9999790 magnetization
augmentation part 41.6748117 magnetization
Broyden mixing:
rms(total) = 0.92648E-02 rms(broyden)= 0.92565E-02
rms(prec ) = 0.12177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6135
3.5234 2.4128 2.2946 1.1573 1.1573 0.8983 1.0348 1.0215 1.0215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.70036615
-Hartree energ DENC = -77738.61892598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52171606
PAW double counting = 82375.57294352 -81978.99365023
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5284.04265405
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13143769 eV
energy without entropy = -847.14303353 energy(sigma->0) = -847.13530297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4951341E-02 (-0.1313819E-03)
number of electron 559.9999790 magnetization
augmentation part 41.6728172 magnetization
Broyden mixing:
rms(total) = 0.39234E-02 rms(broyden)= 0.39171E-02
rms(prec ) = 0.55362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7213
4.8706 2.7782 2.4826 1.0843 1.0843 1.0882 1.0882 0.9295 0.9295 0.8779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.70036615
-Hartree energ DENC = -77747.70981099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55759623
PAW double counting = 82476.18739278 -82079.61545676
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.98524328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13638903 eV
energy without entropy = -847.14798487 energy(sigma->0) = -847.14025431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2055510E-02 (-0.3901930E-04)
number of electron 559.9999790 magnetization
augmentation part 41.6716406 magnetization
Broyden mixing:
rms(total) = 0.37322E-02 rms(broyden)= 0.37309E-02
rms(prec ) = 0.43817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7097
5.3277 2.8237 2.4687 1.0170 1.0170 1.0237 1.0237 1.1522 1.1522 0.9518
0.8492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.70036615
-Hartree energ DENC = -77751.59171883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56117557
PAW double counting = 82487.23690537 -82090.66864143
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5271.10529820
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13844454 eV
energy without entropy = -847.15004038 energy(sigma->0) = -847.14230982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.9826950E-03 (-0.2034507E-04)
number of electron 559.9999790 magnetization
augmentation part 41.6719091 magnetization
Broyden mixing:
rms(total) = 0.25498E-02 rms(broyden)= 0.25482E-02
rms(prec ) = 0.30239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7271
5.6624 2.8273 2.4588 1.3513 1.3513 1.2300 1.0555 1.0555 0.8796 0.8796
0.9872 0.9872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.70036615
-Hartree energ DENC = -77752.58816533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55618636
PAW double counting = 82472.68792670 -82076.12022934
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.10427861
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13942724 eV
energy without entropy = -847.15102308 energy(sigma->0) = -847.14329252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) :-0.7296032E-03 (-0.2659311E-05)
number of electron 559.9999790 magnetization
augmentation part 41.6721135 magnetization
Broyden mixing:
rms(total) = 0.13578E-02 rms(broyden)= 0.13576E-02
rms(prec ) = 0.17327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8741
6.9303 3.2524 2.5337 2.4739 0.9605 0.9605 1.1760 1.1760 1.0481 1.0481
0.8630 0.9702 0.9702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.70036615
-Hartree energ DENC = -77753.28601526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55338965
PAW double counting = 82462.52847118 -82065.96182305
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.40331235
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14015684 eV
energy without entropy = -847.15175268 energy(sigma->0) = -847.14402212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.5678930E-03 (-0.4243220E-05)
number of electron 559.9999790 magnetization
augmentation part 41.6724439 magnetization
Broyden mixing:
rms(total) = 0.74297E-03 rms(broyden)= 0.74224E-03
rms(prec ) = 0.88458E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8626
7.1270 3.3972 2.6071 2.4789 1.2703 1.2703 0.9825 0.9825 1.0281 1.0281
0.8706 0.8706 1.0820 1.0820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.70036615
-Hartree energ DENC = -77754.00406809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55056633
PAW double counting = 82455.06284502 -82058.49705804
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5268.68214294
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14072473 eV
energy without entropy = -847.15232057 energy(sigma->0) = -847.14459001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.9494001E-04 (-0.3387813E-05)
number of electron 559.9999790 magnetization
augmentation part 41.6721803 magnetization
Broyden mixing:
rms(total) = 0.69789E-03 rms(broyden)= 0.69666E-03
rms(prec ) = 0.77233E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8166
7.3610 3.5154 2.7892 2.4778 1.2621 1.2621 0.9801 0.9801 1.1183 1.1183
0.9183 0.9183 0.9317 0.8082 0.8082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.70036615
-Hartree energ DENC = -77754.12676319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55343955
PAW double counting = 82456.74420073 -82060.17800186
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5268.56282789
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14081967 eV
energy without entropy = -847.15241551 energy(sigma->0) = -847.14468495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3095839E-04 (-0.3566124E-06)
number of electron 559.9999790 magnetization
augmentation part 41.6723290 magnetization
Broyden mixing:
rms(total) = 0.60300E-03 rms(broyden)= 0.60296E-03
rms(prec ) = 0.65218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8078
7.3885 3.6749 2.7956 2.4488 1.3839 1.3306 1.3306 1.0482 1.0482 0.8635
0.9121 0.9121 0.9837 0.9837 0.9099 0.9099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.70036615
-Hartree energ DENC = -77754.16404318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55298870
PAW double counting = 82455.96200067 -82059.39484530
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5268.52608451
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14085063 eV
energy without entropy = -847.15244647 energy(sigma->0) = -847.14471591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1937774E-04 (-0.1921815E-06)
number of electron 559.9999790 magnetization
augmentation part 41.6723591 magnetization
Broyden mixing:
rms(total) = 0.29911E-03 rms(broyden)= 0.29901E-03
rms(prec ) = 0.33645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9012
7.8418 4.6600 2.9200 2.4988 2.1727 1.2661 1.2661 0.9876 0.9876 0.9684
0.9684 1.0105 1.0105 1.0178 1.0155 0.8647 0.8647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.70036615
-Hartree energ DENC = -77754.19474708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55354149
PAW double counting = 82457.89725133 -82061.32962915
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5268.49641958
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14087001 eV
energy without entropy = -847.15246585 energy(sigma->0) = -847.14473529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1122170E-04 (-0.1765162E-06)
number of electron 559.9999790 magnetization
augmentation part 41.6723420 magnetization
Broyden mixing:
rms(total) = 0.11923E-03 rms(broyden)= 0.11902E-03
rms(prec ) = 0.14158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9078
7.9576 4.8360 2.8630 2.4576 2.4576 0.9807 0.9807 1.0311 1.0311 1.3369
1.3369 1.2365 1.0658 1.0658 1.0325 0.8681 0.9016 0.9016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.70036615
-Hartree energ DENC = -77754.26042106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55422008
PAW double counting = 82458.46913810 -82061.90116058
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5268.43179075
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14088123 eV
energy without entropy = -847.15247707 energy(sigma->0) = -847.14474651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3006251E-05 (-0.6946640E-07)
number of electron 559.9999790 magnetization
augmentation part 41.6723420 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45820.70036615
-Hartree energ DENC = -77754.29147743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55449547
PAW double counting = 82458.99976879 -82062.43193157
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5268.40087249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14088424 eV
energy without entropy = -847.15248008 energy(sigma->0) = -847.14474952
--------------------------------------------------------------------------------------------------------
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 -90.2894 2 -90.2884 3 -90.2293 4 -89.9476 5 -90.0375
6 -90.2120 7 -90.3975 8 -90.1625 9 -90.2286 10 -90.1868
11 -89.9185 12 -90.4141 13 -90.1990 14 -90.3422 15 -90.4440
16 -90.2688 17 -91.1734 18 -89.9644 19 -90.3806 20 -90.1833
21 -90.4514 22 -90.2278 23 -90.1593 24 -90.6353 25 -89.9419
26 -90.5681 27 -90.1769 28 -91.1784 29 -90.7643 30 -90.6927
31 -90.5850 32 -75.4347 33 -76.2898 34 -76.1411 35 -75.9863
36 -76.4506 37 -76.1032 38 -76.1327 39 -75.8865 40 -76.0547
41 -76.2182 42 -76.0619 43 -75.6836 44 -76.1820 45 -76.2908
46 -76.1813 47 -76.7371 48 -75.4646 49 -75.9453 50 -76.0918
51 -76.1628 52 -76.4151 53 -76.1951 54 -76.1493 55 -76.2102
56 -76.0415 57 -76.3382 58 -76.0410 59 -76.3536 60 -76.1034
61 -76.0567 62 -76.5007 63 -75.4674 64 -76.5022 65 -76.1232
66 -76.9197 67 -76.5066 68 -76.4156 69 -76.1056 70 -76.5725
71 -76.0643 72 -76.3493 73 -76.0496 74 -76.5292 75 -76.2602
76 -76.7811 77 -76.2783 78 -76.3851 79 -75.4951 80 -76.0954
81 -76.0777 82 -76.4877 83 -76.4880 84 -76.2296 85 -76.1488
86 -76.9241 87 -76.0393 88 -76.5096 89 -76.0313 90 -76.4725
91 -76.1646 92 -76.2554 93 -76.1757 94 -76.2521 95 -76.5955
96 -76.5835 97 -76.2853 98 -76.3716 99 -76.0613 100 -76.4763
101 -74.7787 102 -38.9226 103 -40.6610 104 -38.9585 105 -40.6095
106 -38.9409 107 -40.7137 108 -38.9706 109 -40.6920 110 -40.4818
111 -40.3076 112 -40.5555 113 -40.2646 114 -40.1887 115 -40.6998
116 -38.3879 117 -38.9461
E-fermi : -1.2740 XC(G=0): -6.1530 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8586 2.00000
3 -21.8506 2.00000
4 -21.7037 2.00000
5 -21.6236 2.00000
6 -21.5917 2.00000
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205 -4.3063 2.00000
206 -4.2762 2.00000
207 -4.2636 2.00000
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210 -4.1976 2.00000
211 -4.1613 2.00000
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214 -4.0988 2.00000
215 -4.0705 2.00000
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250 -3.2706 2.00000
251 -3.2382 2.00000
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254 -3.1998 2.00000
255 -3.1938 2.00000
256 -3.1503 2.00000
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258 -3.1228 2.00000
259 -3.0886 2.00000
260 -3.0678 2.00000
261 -3.0573 2.00000
262 -3.0437 2.00000
263 -3.0179 2.00000
264 -2.9990 2.00000
265 -2.9710 2.00000
266 -2.9683 2.00000
267 -2.9560 2.00000
268 -2.9332 2.00000
269 -2.8561 2.00000
270 -2.8305 2.00000
271 -2.7946 2.00000
272 -2.7299 2.00000
273 -2.6975 2.00000
274 -2.6768 2.00000
275 -2.6437 2.00000
276 -2.5574 2.00000
277 -2.4969 2.00000
278 -2.4404 2.00000
279 -2.4199 2.00000
280 -1.4424 1.99994
281 2.5552 -0.00000
282 3.1373 -0.00000
283 3.6182 -0.00000
284 3.9807 -0.00000
285 4.3828 0.00000
286 4.4601 0.00000
287 4.4897 0.00000
288 4.5736 0.00000
289 4.6088 0.00000
290 4.8002 0.00000
291 4.8455 0.00000
292 5.0473 0.00000
293 5.1667 0.00000
294 5.2007 0.00000
295 5.2445 0.00000
296 5.3002 0.00000
297 5.3663 0.00000
298 5.3803 0.00000
299 5.4344 0.00000
300 5.4829 0.00000
301 5.5829 0.00000
302 5.6474 0.00000
303 5.7125 0.00000
304 5.7281 0.00000
305 5.8581 0.00000
306 5.9081 0.00000
307 5.9860 0.00000
308 6.0203 0.00000
309 6.0745 0.00000
310 6.1071 0.00000
311 6.1964 0.00000
312 6.2286 0.00000
313 6.2529 0.00000
314 6.2732 0.00000
315 6.3460 0.00000
316 6.3550 0.00000
317 6.3795 0.00000
318 6.4192 0.00000
319 6.4505 0.00000
320 6.5157 0.00000
321 6.5425 0.00000
322 6.5611 0.00000
323 6.5746 0.00000
324 6.5942 0.00000
325 6.6452 0.00000
326 6.6556 0.00000
327 6.6690 0.00000
328 6.7658 0.00000
329 6.7687 0.00000
330 6.8102 0.00000
331 6.8329 0.00000
332 6.8443 0.00000
333 6.8692 0.00000
334 6.8847 0.00000
335 6.8956 0.00000
336 6.9214 0.00000
337 7.0036 0.00000
338 7.0155 0.00000
339 7.0819 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4104 2.00000
2 -21.9291 2.00000
3 -21.7880 2.00000
4 -21.6796 2.00000
5 -21.6575 2.00000
6 -21.5718 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
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26.804 37.408 -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
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-0.001 -0.001 -0.000 7.987 -0.000 -0.001 14.906 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.906
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 57483.03323 57441.17381-69103.69525 -85.50945 420.20988 -148.94002
Hartree 67435.07247 67152.86760-56833.57194 0.51524 449.88250 -102.26161
E(xc) -2610.72200 -2609.23123 -2610.78722 0.54265 -0.16544 -0.30401
Local ************************118037.67770 87.96649 -888.72963 223.94091
n-local -800.12573 -795.40298 -780.98495 -10.83173 -4.21188 0.04549
augment 335.43638 332.25956 329.52423 1.10355 1.57313 1.72341
Kinetic 10530.38725 10479.34289 10436.56018 15.30712 23.78094 23.85657
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3124736 -25.2804432 -41.6800577 9.0938713 2.3394901 -1.9392465
in kB -14.6298892 -18.2080277 -30.0197130 6.5497847 1.6849982 -1.3967261
external PRESSURE = -20.9525433 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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0.953E+02 -.982E+02 -.676E+03 -.118E+03 0.116E+03 0.712E+03 0.240E+02 -.180E+02 -.358E+02 -.533E-03 0.406E-03 0.514E-03
-.120E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.116E-04 -.236E-04 -.362E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.174E-04 -.434E-04 -.449E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.223E-04 0.119E-04 -.210E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.146E-04 0.256E-04 -.914E-04
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.520E-05 -.252E-04 -.122E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.948E-05 -.532E-04 0.514E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.209E-04 0.171E-05 0.129E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.156E-04 0.346E-04 -.332E-04
-.348E+02 0.379E+02 -.272E+02 0.406E+02 -.408E+02 0.229E+02 -.582E+01 0.288E+01 0.434E+01 -.190E-04 -.279E-04 0.484E-04
0.460E+02 0.542E+02 -.966E+02 -.519E+02 -.588E+02 0.932E+02 0.583E+01 0.461E+01 0.335E+01 0.201E-04 -.402E-04 0.100E-03
0.476E+02 -.760E+02 -.145E+03 -.526E+02 0.826E+02 0.145E+03 0.500E+01 -.661E+01 0.530E+00 0.114E-04 -.689E-04 0.114E-03
-.262E+02 0.752E+02 -.164E+03 0.288E+02 -.829E+02 0.164E+03 -.260E+01 0.772E+01 -.558E+00 0.285E-04 -.323E-04 0.189E-03
0.299E+02 -.265E+01 -.205E+03 -.336E+02 0.101E+00 0.212E+03 0.372E+01 0.254E+01 -.698E+01 -.102E-04 0.348E-04 0.256E-03
-.868E+02 0.610E+01 -.165E+03 0.943E+02 -.665E+01 0.167E+03 -.778E+01 0.580E+00 -.254E+01 -.436E-05 0.540E-04 0.620E-04
-.529E+02 0.231E+02 -.122E+03 0.581E+02 -.260E+02 0.123E+03 -.638E+01 0.357E+01 -.758E+00 -.106E-03 0.604E-04 0.606E-04
0.356E+02 -.230E+02 -.525E+02 -.376E+02 0.232E+02 0.437E+02 0.204E+01 -.223E+00 0.831E+01 -.501E-04 0.567E-04 0.169E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.228E+02 0.996E+02 -.433E-12 0.426E-13 -.199E-12 0.137E+03 0.228E+02 -.996E+02 -.677E-03 0.300E-03 0.209E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.007251 0.078164 0.083177
3.65212 1.18156 7.18930 -0.085482 -0.053024 -0.074341
2.94846 0.85483 14.25886 -0.024899 -0.033269 -0.046184
0.98910 3.84707 3.50002 -0.007018 -0.018287 -0.027007
0.92085 3.69558 10.83033 -0.076809 0.527619 -0.595130
3.43530 3.58730 5.34971 -0.010755 0.012007 -0.077642
3.37113 3.35455 12.55728 0.018924 0.046193 0.102700
1.26609 6.12413 8.94221 -0.115000 -0.244551 0.241436
3.70954 6.05660 7.17783 -0.030931 0.002544 0.042771
3.21008 5.73975 14.47378 0.101019 -0.060345 0.038460
1.11662 8.70475 3.42756 0.000653 -0.008793 -0.035080
0.87078 8.50959 10.85368 0.327588 -0.168361 -0.064314
3.51474 8.46827 5.34655 -0.020008 -0.031061 -0.086994
3.38150 8.17152 12.63105 0.031151 -0.080027 0.062373
6.09869 1.66134 9.05363 0.036108 -0.038634 -0.224123
8.48284 0.93746 7.21389 0.071281 -0.034617 -0.107605
7.93857 1.17872 14.44964 0.013513 -0.009002 -0.025719
5.82459 3.56938 3.47336 0.044072 -0.008440 -0.007044
5.85726 4.11193 10.79327 -0.267211 0.851722 -0.178925
8.26296 3.36034 5.36980 0.009370 0.066126 -0.081732
8.18516 3.43303 12.55370 0.020470 0.003690 -0.006952
6.17059 6.58832 9.01652 -0.060071 -0.080606 0.111025
8.54518 5.86533 7.14066 0.072948 0.015708 0.020520
7.96121 6.38036 15.22682 -0.005359 0.004284 -0.089670
5.89578 8.44666 3.45139 0.049447 -0.008180 0.009552
5.76001 8.98597 10.84576 0.379472 -0.650212 0.553747
8.36136 8.25931 5.29831 0.011242 0.003394 -0.100828
8.21264 8.32955 12.75494 0.016203 0.024859 -0.023400
9.40209 3.75677 15.25867 0.071461 -0.022077 -0.014742
5.29624 2.11238 15.17762 -0.054904 0.004604 -0.056426
5.50435 5.02093 16.27011 -0.194978 0.148303 -0.330474
0.70693 0.14143 2.41478 -0.017047 -0.014331 0.019573
0.80354 0.27316 10.26625 -0.112721 0.001993 -0.055749
2.94701 2.33916 6.28181 0.005437 0.009523 0.032598
2.89856 1.81029 12.92909 0.004782 -0.007198 -0.023477
1.51405 2.61122 2.51433 0.001033 0.036833 0.008840
1.53129 2.68814 9.71572 -0.026323 -0.174756 -0.071036
4.08418 4.76374 6.26957 0.020695 -0.070157 -0.009606
3.50901 4.24430 13.92965 0.023886 -0.119412 -0.071650
4.54227 3.00340 4.30632 0.034478 -0.020276 0.007815
4.37915 3.64663 11.25426 -0.497824 -0.683600 1.147543
2.17960 4.23687 4.54798 -0.039647 0.020227 0.016963
1.95028 3.96911 12.01794 0.000210 -0.008948 -0.011918
2.61443 0.67776 8.34077 0.030952 -0.005486 -0.018464
1.48470 0.65898 14.94554 -0.017160 0.012002 0.004697
0.14594 1.40314 7.86828 -0.039194 0.026830 -0.028253
8.74752 2.22775 15.43054 -0.015995 0.015601 0.011180
0.50429 5.06347 2.56386 -0.008903 -0.016359 0.020470
0.70026 5.12930 10.09721 -0.301160 0.187727 -0.508485
3.01379 7.22496 6.27768 -0.012935 0.052478 -0.011239
3.70101 6.70144 13.23996 0.066408 0.101401 0.050242
1.62502 7.42434 2.49227 0.003883 0.005556 0.021298
1.41301 7.57706 9.64875 -0.032011 0.137161 0.042823
4.11910 9.66193 6.27926 0.020862 -0.025705 0.022078
3.68399 9.21020 13.84645 0.003256 0.002580 -0.013605
4.65353 7.88023 4.34164 0.017300 0.004357 0.028131
4.29534 8.47306 11.32413 0.138595 -0.037695 -0.020731
2.28489 9.10392 4.49575 -0.013674 0.025692 0.031131
1.83289 8.39893 12.16837 0.018574 -0.017940 0.000219
2.70938 5.61923 8.39061 0.071082 0.020761 -0.075127
0.28934 6.25201 7.65414 -0.017430 0.066937 -0.085061
8.92682 5.19805 15.92697 -0.028920 0.026393 0.045800
5.44646 9.61874 2.44216 0.012096 -0.010264 0.011232
5.61774 0.77526 10.33697 0.067267 -0.053191 0.253496
7.97477 1.89250 6.00260 -0.026520 0.025941 0.037352
7.65855 1.95411 13.03046 0.006559 0.010194 -0.001766
6.34807 2.30089 2.53032 -0.009243 0.025644 0.004379
6.42912 3.15709 9.60395 0.086229 -0.054636 0.197494
8.57548 4.32833 6.63677 -0.011113 -0.088872 -0.035831
9.02359 4.15521 13.72190 0.012637 0.008608 0.013042
9.51132 3.20221 4.34874 0.054421 -0.031645 0.000160
9.23204 3.17467 11.40587 1.074462 -0.337496 -1.728857
6.98899 3.94268 4.55149 -0.046848 0.013405 0.010738
6.89137 4.23623 12.04879 0.016501 0.005315 -0.007142
7.40348 0.94330 8.42361 -0.097230 0.025058 0.082096
6.50680 0.96725 15.23825 -0.018637 -0.010569 -0.002525
4.96210 1.80524 7.91040 0.075648 0.017763 0.091728
3.83227 1.48787 15.49654 0.051115 0.005800 0.012526
5.40975 4.75821 2.47045 -0.008292 -0.000871 -0.011569
5.73783 5.63544 10.25661 -0.190125 0.058838 -0.331208
8.05979 6.77225 5.88408 -0.032822 0.042418 0.004245
8.20954 6.98665 13.70073 0.053257 -0.019562 0.045425
6.38818 7.16377 2.51243 0.009247 0.016539 0.010916
6.32809 8.08806 9.62085 -0.016848 0.125935 -0.050544
8.67768 9.19784 6.59030 0.011862 -0.023948 0.017683
8.64459 9.52519 13.90905 0.007774 0.013206 -0.002386
9.60864 8.12604 4.27782 0.062658 -0.026163 0.019543
9.13650 8.06737 11.37972 -0.710011 0.438314 1.645621
7.09137 8.85605 4.48321 -0.053231 0.037003 -0.001206
6.76584 8.82021 12.15865 0.018481 -0.001911 0.004304
7.57319 6.05444 8.42243 -0.022827 -0.005795 -0.004882
6.49875 5.66867 15.14543 0.006980 -0.033574 -0.037935
5.07830 6.63346 7.82361 0.009891 0.022026 -0.046349
4.05490 5.74036 15.90645 0.365125 -0.203351 0.272573
5.55862 3.38216 16.14686 -0.009320 -0.018001 -0.082052
5.25050 2.54742 13.58052 0.010931 -0.046798 -0.009974
8.05874 7.56415 16.35373 0.009280 -0.031589 -0.000734
1.17879 3.57920 15.80183 -0.018684 -0.016859 -0.008113
1.68531 6.24871 14.77067 0.158778 0.026437 0.096751
5.96838 5.33626 17.81039 -0.252160 0.276635 0.085311
3.49041 6.79631 18.71484 1.064930 -0.518634 0.886158
1.01464 1.08523 2.51103 0.002886 -0.016423 -0.012850
1.95568 2.89529 1.69761 0.007196 -0.015346 -0.004129
0.94436 5.95778 2.56480 0.010469 0.011990 -0.011072
2.05618 7.67303 1.65822 -0.000247 -0.015719 0.002363
5.78160 0.81113 2.52924 0.002175 -0.015318 -0.026970
6.72430 2.56641 1.67514 0.000349 -0.011996 0.005000
5.78424 5.68039 2.53562 0.012905 0.019555 -0.009789
6.77779 7.41649 1.65929 0.004218 -0.018020 0.006347
5.99473 2.17477 13.05584 0.004837 0.004485 -0.027592
0.80027 0.10701 14.51984 -0.020704 -0.008275 -0.004617
7.46446 8.32707 16.26110 0.003623 0.013352 0.013344
1.46853 2.64563 15.85466 0.005666 0.009684 0.004576
1.27146 5.93668 15.59417 -0.000131 -0.010842 0.081152
6.90184 5.25641 18.08273 -0.278543 0.026280 -0.202583
4.36455 6.30159 18.78410 -1.167892 0.675294 -0.298727
3.28399 6.80759 17.77340 0.081742 -0.101970 -0.472579
-----------------------------------------------------------------------------------
total drift: 0.088389 0.021057 0.009474
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1408842362 eV
energy without entropy= -847.1524800763 energy(sigma->0) = -847.14474952
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.966 0.489 2.078
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.513 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
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 0.944 0.468 2.031
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 0.959 0.477 2.060
30 0.627 0.973 0.490 2.090
31 0.620 0.955 0.479 2.054
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.237 2.977 0.006 4.219
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 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.962 0.006 4.204
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 2.988 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 2.993 0.005 4.231
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.952 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 1.238 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
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 1.230 2.973 0.005 4.207
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
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 1.240 2.985 0.006 4.231
93 1.231 3.007 0.005 4.242
94 1.237 2.961 0.006 4.203
95 1.233 2.989 0.005 4.226
96 1.244 2.985 0.010 4.239
97 1.244 2.955 0.011 4.209
98 1.245 2.958 0.011 4.214
99 1.244 2.958 0.011 4.214
100 1.235 2.967 0.010 4.213
101 1.249 2.925 0.015 4.189
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 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.149 0.006 0.000 0.155
116 0.146 0.005 0.000 0.151
117 0.159 0.006 0.000 0.166
--------------------------------------------------
tot 108.12 239.28 16.11 363.50
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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): 1055.075
User time (sec): 863.661
System time (sec): 191.414
Elapsed time (sec): 1057.132
Maximum memory used (kb): 941728.
Average memory used (kb): N/A
Minor page faults: 308151
Major page faults: 0
Voluntary context switches: 22333