iterations/neb0_image04_iter76_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.02 01:13:31
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 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.092 0.381 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.337 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.837 0.539- 57 1.62 51 1.62 55 1.62 59 1.63
15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 0.355 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.822 0.656 0.650- 92 1.63 97 1.64 82 1.66 62 1.69
25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.858 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.967 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.540 0.215 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.575 0.511 0.695- 95 1.64 94 1.64 92 1.64 100 1.66
32 0.070 0.016 0.103- 102 1.00 11 1.61
33 0.080 0.030 0.438- 12 1.62 1 1.63
34 0.300 0.242 0.268- 2 1.63 6 1.63
35 0.298 0.185 0.551- 3 1.64 7 1.66
36 0.153 0.270 0.108- 103 0.97 4 1.67
37 0.154 0.277 0.415- 1 1.62 5 1.62
38 0.416 0.490 0.268- 9 1.62 6 1.63
39 0.357 0.435 0.595- 10 1.62 7 1.64
40 0.463 0.310 0.184- 6 1.63 18 1.63
41 0.447 0.376 0.481- 19 1.62 7 1.67
42 0.221 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.513- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.148 0.070 0.636- 111 0.98 3 1.63
46 0.012 0.146 0.336- 16 1.62 1 1.62
47 0.895 0.233 0.659- 17 1.65 29 1.67
48 0.049 0.521 0.110- 104 1.00 4 1.61
49 0.069 0.528 0.431- 5 1.63 8 1.63
50 0.307 0.743 0.268- 9 1.63 13 1.63
51 0.386 0.688 0.566- 14 1.62 10 1.64
52 0.164 0.763 0.107- 105 0.97 11 1.67
53 0.142 0.779 0.412- 12 1.62 8 1.62
54 0.420 0.993 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.591- 3 1.62 14 1.62
56 0.475 0.810 0.186- 13 1.63 25 1.63
57 0.438 0.871 0.484- 14 1.62 26 1.62
58 0.232 0.936 0.192- 13 1.62 11 1.63
59 0.186 0.858 0.519- 14 1.63 12 1.64
60 0.275 0.578 0.358- 8 1.63 9 1.63
61 0.027 0.643 0.327- 23 1.62 8 1.62
62 0.926 0.538 0.680- 29 1.66 24 1.69
63 0.556 0.989 0.104- 106 1.00 25 1.61
64 0.574 0.081 0.441- 26 1.62 15 1.63
65 0.816 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.203 0.557- 17 1.64 21 1.64
67 0.649 0.238 0.108- 107 0.97 18 1.67
68 0.657 0.326 0.410- 15 1.63 19 1.63
69 0.877 0.446 0.283- 23 1.62 20 1.62
70 0.924 0.430 0.586- 21 1.61 29 1.63
71 0.973 0.330 0.186- 20 1.62 4 1.62
72 0.945 0.327 0.487- 21 1.58 5 1.63
73 0.714 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.437 0.514- 21 1.60 19 1.63
75 0.757 0.098 0.360- 15 1.62 16 1.62
76 0.666 0.100 0.651- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.390 0.150 0.661- 30 1.62 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.586 0.580 0.438- 19 1.62 22 1.62
81 0.824 0.697 0.251- 23 1.62 27 1.63
82 0.844 0.720 0.585- 28 1.64 24 1.66
83 0.653 0.737 0.107- 109 0.97 25 1.66
84 0.647 0.832 0.411- 26 1.62 22 1.62
85 0.888 0.945 0.282- 16 1.62 27 1.63
86 0.885 0.980 0.594- 17 1.66 28 1.72
87 0.983 0.835 0.183- 27 1.62 11 1.62
88 0.935 0.829 0.486- 12 1.63 28 1.68
89 0.725 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.677 0.573 0.645- 24 1.63 31 1.64
93 0.518 0.682 0.334- 22 1.62 9 1.62
94 0.431 0.589 0.678- 31 1.64 10 1.66
95 0.565 0.343 0.691- 30 1.62 31 1.64
96 0.538 0.263 0.581- 110 0.98 30 1.65
97 0.829 0.776 0.699- 112 0.97 24 1.64
98 0.123 0.366 0.672- 113 0.98 29 1.62
99 0.185 0.650 0.634- 114 0.97 10 1.63
100 0.644 0.542 0.758- 115 0.98 31 1.66
101 0.402 0.618 0.792- 117 0.98 116 0.98
102 0.101 0.113 0.107- 32 1.00
103 0.198 0.299 0.073- 36 0.97
104 0.094 0.613 0.110- 48 1.00
105 0.208 0.789 0.071- 52 0.97
106 0.591 0.085 0.108- 63 1.00
107 0.687 0.265 0.072- 67 0.97
108 0.591 0.585 0.108- 79 1.00
109 0.693 0.763 0.071- 83 0.97
110 0.614 0.225 0.558- 96 0.98
111 0.077 0.013 0.619- 45 0.98
112 0.771 0.857 0.695- 97 0.97
113 0.150 0.270 0.675- 98 0.98
114 0.135 0.610 0.666- 99 0.97
115 0.744 0.540 0.757- 100 0.98
116 0.500 0.632 0.799- 101 0.98
117 0.392 0.660 0.754- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.126375450 0.128919810 0.385945400
0.372044600 0.122818360 0.307081140
0.299709990 0.087005490 0.607700800
0.098754660 0.396363280 0.149605890
0.091750500 0.380817380 0.462496790
0.349793920 0.369705280 0.228559080
0.343833780 0.345135180 0.536212060
0.127180760 0.630044270 0.381903530
0.377937440 0.623114260 0.306591650
0.337374940 0.590135710 0.618715310
0.111841320 0.894877960 0.146512900
0.086612610 0.874849490 0.463493530
0.357945350 0.870609010 0.228424420
0.345609240 0.836968700 0.539187070
0.623120740 0.172055220 0.386659330
0.867791580 0.097768140 0.308130770
0.812869920 0.123904410 0.617375410
0.594991240 0.367865590 0.148467950
0.598344300 0.423545010 0.460915150
0.845226950 0.346413570 0.229416780
0.837767890 0.355022010 0.536158930
0.630499440 0.677681050 0.385075330
0.874189030 0.603484920 0.305004830
0.821745620 0.655779050 0.649876720
0.602297830 0.868391200 0.147530340
0.588364490 0.923737220 0.463155620
0.855324540 0.849165190 0.226365170
0.840926070 0.857816540 0.544720480
0.966659010 0.387705200 0.650879830
0.540112690 0.215110210 0.648215790
0.574577590 0.510897220 0.694525460
0.069797280 0.016076620 0.103283030
0.079711850 0.029595340 0.438419330
0.299683470 0.241616580 0.268345370
0.298216990 0.185257940 0.550909120
0.152627170 0.269535860 0.107532220
0.154396910 0.277429470 0.414920370
0.416383490 0.490435990 0.267822790
0.356711630 0.435482320 0.594985850
0.463395240 0.309782700 0.184022700
0.446654460 0.375793310 0.480591990
0.220928500 0.436366630 0.194337700
0.197151840 0.406996590 0.513487700
0.265553040 0.071117070 0.356231120
0.148072940 0.070449260 0.636246860
0.012226590 0.145558030 0.336063180
0.894987760 0.232783570 0.659153640
0.049001660 0.521195200 0.109646240
0.069113070 0.527951150 0.431203830
0.306536350 0.743015770 0.268168910
0.385931600 0.688164530 0.565502250
0.164015340 0.763477170 0.106590760
0.142258330 0.779149460 0.412061900
0.419967880 0.993107300 0.268236470
0.373997710 0.943655620 0.591147150
0.474812960 0.810262580 0.185530300
0.438054170 0.871101010 0.483574700
0.231734160 0.935842340 0.192108360
0.186180510 0.857955210 0.519385670
0.275296870 0.578229810 0.358358600
0.026943220 0.643167600 0.326922520
0.925607620 0.537798580 0.680088940
0.556186430 0.988675300 0.104451720
0.573763750 0.081122520 0.441438260
0.815651800 0.195778470 0.256427260
0.784274770 0.203163610 0.556728060
0.648713400 0.237688230 0.108214840
0.657030600 0.325555300 0.410149520
0.877298620 0.445752450 0.283496540
0.923872670 0.429730590 0.585890850
0.973337730 0.330186080 0.185833320
0.944677150 0.327359510 0.487063690
0.714486690 0.406175750 0.194487420
0.704820790 0.436753320 0.514411800
0.757023620 0.098367930 0.359767150
0.666427100 0.099747550 0.651070160
0.506479600 0.186823210 0.337860890
0.390257910 0.149956690 0.661104370
0.552418840 0.489868350 0.105659010
0.586087660 0.579892960 0.438008160
0.824376510 0.696557110 0.251368310
0.844053730 0.720167130 0.585115270
0.652829290 0.736735910 0.107450990
0.646662320 0.831590890 0.410870700
0.887787000 0.945480190 0.281512970
0.884992490 0.980171270 0.594162650
0.983325480 0.835488210 0.182805940
0.934873140 0.829467640 0.485947470
0.724993590 0.910405040 0.191573100
0.691876790 0.906623650 0.519237720
0.774439330 0.622893030 0.359716800
0.677350790 0.572505700 0.645278260
0.518404930 0.682313640 0.334156250
0.431372890 0.589469980 0.677590670
0.564824570 0.343349100 0.690838560
0.537653300 0.263308030 0.580528530
0.828799030 0.776397480 0.698569220
0.123091910 0.366172540 0.672442380
0.185227380 0.649627190 0.634300380
0.643734350 0.542322740 0.757829580
0.401977140 0.618019340 0.791817420
0.101375550 0.112933270 0.107391510
0.197948590 0.298688750 0.072670920
0.094163750 0.612972430 0.109686470
0.208262540 0.788998900 0.070989570
0.590580280 0.084804050 0.108168820
0.687323740 0.264937060 0.071711790
0.590850590 0.584506350 0.108440830
0.692812450 0.762671120 0.071035100
0.614354570 0.224964420 0.558374320
0.077112440 0.013094940 0.618856310
0.771276710 0.857243360 0.694848110
0.149993660 0.269565880 0.674518320
0.135296200 0.609748630 0.666231850
0.743918170 0.540498470 0.757151340
0.500354650 0.631917960 0.799327450
0.391628130 0.659741230 0.753818630
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)
0.12637545 0.12891981 0.38594540
0.37204460 0.12281836 0.30708114
0.29970999 0.08700549 0.60770080
0.09875466 0.39636328 0.14960589
0.09175050 0.38081738 0.46249679
0.34979392 0.36970528 0.22855908
0.34383378 0.34513518 0.53621206
0.12718076 0.63004427 0.38190353
0.37793744 0.62311426 0.30659165
0.33737494 0.59013571 0.61871531
0.11184132 0.89487796 0.14651290
0.08661261 0.87484949 0.46349353
0.35794535 0.87060901 0.22842442
0.34560924 0.83696870 0.53918707
0.62312074 0.17205522 0.38665933
0.86779158 0.09776814 0.30813077
0.81286992 0.12390441 0.61737541
0.59499124 0.36786559 0.14846795
0.59834430 0.42354501 0.46091515
0.84522695 0.34641357 0.22941678
0.83776789 0.35502201 0.53615893
0.63049944 0.67768105 0.38507533
0.87418903 0.60348492 0.30500483
0.82174562 0.65577905 0.64987672
0.60229783 0.86839120 0.14753034
0.58836449 0.92373722 0.46315562
0.85532454 0.84916519 0.22636517
0.84092607 0.85781654 0.54472048
0.96665901 0.38770520 0.65087983
0.54011269 0.21511021 0.64821579
0.57457759 0.51089722 0.69452546
0.06979728 0.01607662 0.10328303
0.07971185 0.02959534 0.43841933
0.29968347 0.24161658 0.26834537
0.29821699 0.18525794 0.55090912
0.15262717 0.26953586 0.10753222
0.15439691 0.27742947 0.41492037
0.41638349 0.49043599 0.26782279
0.35671163 0.43548232 0.59498585
0.46339524 0.30978270 0.18402270
0.44665446 0.37579331 0.48059199
0.22092850 0.43636663 0.19433770
0.19715184 0.40699659 0.51348770
0.26555304 0.07111707 0.35623112
0.14807294 0.07044926 0.63624686
0.01222659 0.14555803 0.33606318
0.89498776 0.23278357 0.65915364
0.04900166 0.52119520 0.10964624
0.06911307 0.52795115 0.43120383
0.30653635 0.74301577 0.26816891
0.38593160 0.68816453 0.56550225
0.16401534 0.76347717 0.10659076
0.14225833 0.77914946 0.41206190
0.41996788 0.99310730 0.26823647
0.37399771 0.94365562 0.59114715
0.47481296 0.81026258 0.18553030
0.43805417 0.87110101 0.48357470
0.23173416 0.93584234 0.19210836
0.18618051 0.85795521 0.51938567
0.27529687 0.57822981 0.35835860
0.02694322 0.64316760 0.32692252
0.92560762 0.53779858 0.68008894
0.55618643 0.98867530 0.10445172
0.57376375 0.08112252 0.44143826
0.81565180 0.19577847 0.25642726
0.78427477 0.20316361 0.55672806
0.64871340 0.23768823 0.10821484
0.65703060 0.32555530 0.41014952
0.87729862 0.44575245 0.28349654
0.92387267 0.42973059 0.58589085
0.97333773 0.33018608 0.18583332
0.94467715 0.32735951 0.48706369
0.71448669 0.40617575 0.19448742
0.70482079 0.43675332 0.51441180
0.75702362 0.09836793 0.35976715
0.66642710 0.09974755 0.65107016
0.50647960 0.18682321 0.33786089
0.39025791 0.14995669 0.66110437
0.55241884 0.48986835 0.10565901
0.58608766 0.57989296 0.43800816
0.82437651 0.69655711 0.25136831
0.84405373 0.72016713 0.58511527
0.65282929 0.73673591 0.10745099
0.64666232 0.83159089 0.41087070
0.88778700 0.94548019 0.28151297
0.88499249 0.98017127 0.59416265
0.98332548 0.83548821 0.18280594
0.93487314 0.82946764 0.48594747
0.72499359 0.91040504 0.19157310
0.69187679 0.90662365 0.51923772
0.77443933 0.62289303 0.35971680
0.67735079 0.57250570 0.64527826
0.51840493 0.68231364 0.33415625
0.43137289 0.58946998 0.67759067
0.56482457 0.34334910 0.69083856
0.53765330 0.26330803 0.58052853
0.82879903 0.77639748 0.69856922
0.12309191 0.36617254 0.67244238
0.18522738 0.64962719 0.63430038
0.64373435 0.54232274 0.75782958
0.40197714 0.61801934 0.79181742
0.10137555 0.11293327 0.10739151
0.19794859 0.29868875 0.07267092
0.09416375 0.61297243 0.10968647
0.20826254 0.78899890 0.07098957
0.59058028 0.08480405 0.10816882
0.68732374 0.26493706 0.07171179
0.59085059 0.58450635 0.10844083
0.69281245 0.76267112 0.07103510
0.61435457 0.22496442 0.55837432
0.07711244 0.01309494 0.61885631
0.77127671 0.85724336 0.69484811
0.14999366 0.26956588 0.67451832
0.13529620 0.60974863 0.66623185
0.74391817 0.54049847 0.75715134
0.50035465 0.63191796 0.79932745
0.39162813 0.65974123 0.75381863
position of ions in cartesian coordinates (Angst):
1.23144282 1.25623588 9.04180533
3.62532164 1.19678140 7.19419868
2.92047005 0.84780934 14.23701988
0.96229701 3.86229064 3.50491892
0.89404623 3.71080641 10.83522680
3.40850389 3.60252655 5.35460899
3.35042638 3.36310764 12.56220455
1.23929002 6.13935298 8.94711369
3.68274336 6.07182475 7.18273107
3.28748938 5.75047120 14.49506429
1.08981761 8.71997720 3.43245734
0.84398099 8.52481338 10.85857810
3.48793403 8.48349279 5.35145422
3.36772703 8.15569084 12.63190214
6.07188789 1.67656112 9.05853105
8.45603885 0.95268404 7.21878908
7.92086462 1.20736422 14.46367355
5.79778504 3.58460003 3.47825962
5.83045833 4.12715811 10.79817264
8.23616187 3.37556468 5.37470291
8.16347841 3.45944807 12.56095984
6.14378830 6.60354101 9.02142161
8.51837765 5.88055018 7.14555556
8.00735228 6.39012091 15.22510384
5.86898279 8.46188174 3.45629360
5.73321187 9.00119107 10.85066166
8.33455602 8.27453734 5.30321077
8.19425272 8.35883887 12.76153709
9.41943472 3.77792353 15.24860438
5.26303089 2.09610272 15.18619210
5.59886790 4.97834600 16.27112023
0.68012703 0.15665573 2.41968178
0.77673777 0.28838646 10.27114777
2.92021163 2.35438927 6.28670946
2.90592178 1.80521265 12.90652257
1.48724799 2.62644367 2.51923044
1.50449290 2.70336153 9.72062165
4.05737397 4.77896523 6.27446662
3.47591227 4.24347908 13.93913810
4.51547151 3.01862176 4.31122493
4.35234399 3.66185027 11.25915535
2.15279800 4.25209608 4.55288145
1.92111062 3.96590501 12.02982552
2.58763380 0.69298749 8.34566869
1.44287011 0.68648013 14.90578784
0.11913981 1.41836402 7.87318064
8.72104713 2.26831760 15.44244055
0.47748786 5.07869281 2.56875702
0.67345987 5.14452495 10.10210534
2.98698829 7.24018343 6.28257541
3.76064101 6.70569539 13.24840575
1.59821796 7.43956586 2.49717422
1.38621069 7.59228167 9.65365433
4.09230141 9.67715533 6.28415818
3.64435337 9.19528233 13.84920626
4.62672942 7.89545786 4.34654450
4.26854001 8.48828699 11.32903333
2.25809181 9.11914723 4.50065318
1.81420247 8.36019011 12.16800127
2.68258080 5.63445630 8.39551061
0.26254336 6.26723091 7.65903618
9.01941684 5.24048146 15.93290606
5.41965855 9.63396850 2.44706147
5.59093758 0.79048379 10.34187430
7.94797215 1.90772806 6.00749579
7.64222433 1.97969123 13.04284684
6.32127096 2.31611017 2.53522264
6.40231642 3.17231502 9.60885171
8.54867849 4.34355451 6.64166622
9.00251094 4.18743238 13.72606335
9.48451431 3.21743882 4.35364355
9.20523645 3.18989582 11.41077227
6.96218694 3.95790648 4.55638904
6.86799932 4.25586411 12.05147504
7.37668040 0.95852859 8.42850966
6.49387892 0.97197205 15.25306337
4.93529930 1.82046514 7.91529682
3.80279796 1.46122597 15.48814163
5.38294595 4.77343396 2.47534548
5.71102571 5.65066257 10.26151501
8.03298851 6.78747538 5.88897633
8.22472964 7.01753897 13.70789331
6.36137751 7.17899046 2.51732741
6.30128458 8.10328774 9.62574728
8.65088062 9.21306153 6.59519578
8.62365002 9.55110251 13.91985243
9.58183814 8.14126447 4.28271906
9.10970304 8.08259811 11.38462182
7.06456954 8.87127804 4.48811328
6.74186884 8.83443097 12.16453515
7.54638465 6.06966901 8.42733008
6.60032285 5.57867874 15.11737259
5.05150353 6.64868245 7.82850569
4.20343548 5.74398412 15.87437739
5.50383135 3.34570350 16.18474472
5.23906580 2.56575770 13.60043663
8.07608296 7.56546549 16.36585614
1.19944696 3.56810240 15.75376490
1.80491486 6.33017522 14.86018633
6.27275350 5.28456632 17.75418889
3.91699388 6.02217822 18.55044513
0.98783580 1.10045792 2.51593393
1.92887440 2.91051876 1.70251106
0.91756171 5.97299951 2.56969952
2.02937683 7.68825776 1.66312093
5.75480323 0.82635780 2.53414450
6.69750247 2.58163149 1.68004087
5.75743722 5.69561692 2.54051706
6.75098621 7.43171145 1.66418759
5.98646752 2.19212530 13.08141489
0.75140829 0.12760129 14.49836760
7.51556707 8.35325362 16.27867917
1.46158622 2.62673620 15.80239936
1.31836947 5.94158577 15.60826659
7.24897670 5.26679005 17.73829931
4.87561582 6.15761082 18.72638771
3.81614982 6.42872966 17.66022164
--------------------------------------------------------------------------------------------------------
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 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. 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 1354
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) : 0.4236930E+04 (-0.2386603E+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 = 46215.85035091
-Hartree energ DENC = -76321.02828177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10678838
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01006559
eigenvalues EBANDS = -1931.04835069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.93035765 eV
energy without entropy = 4236.94042324 energy(sigma->0) = 4236.93371285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665775E+04 (-0.4568849E+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 = 46215.85035091
-Hartree energ DENC = -76321.02828177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10678838
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01809690
eigenvalues EBANDS = -6596.85112715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.84425632 eV
energy without entropy = -428.86235322 energy(sigma->0) = -428.85028862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140082E+03 (-0.5117801E+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 = 46215.85035091
-Hartree energ DENC = -76321.02828177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10678838
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01171208
eigenvalues EBANDS = -7110.85291458
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.85242857 eV
energy without entropy = -942.86414065 energy(sigma->0) = -942.85633260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1231780E+02 (-0.1227145E+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 = 46215.85035091
-Hartree energ DENC = -76321.02828177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10678838
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01169840
eigenvalues EBANDS = -7123.17069899
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.17022666 eV
energy without entropy = -955.18192506 energy(sigma->0) = -955.17412613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4048281E+00 (-0.4042756E+00)
number of electron 559.9999850 magnetization
augmentation part 51.8786572 magnetization
Broyden mixing:
rms(total) = 0.81221E+01 rms(broyden)= 0.81164E+01
rms(prec ) = 0.84336E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.85035091
-Hartree energ DENC = -76321.02828177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10678838
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01169379
eigenvalues EBANDS = -7123.57552244
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.57505472 eV
energy without entropy = -955.58674851 energy(sigma->0) = -955.57895265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079729E+03 (-0.4702856E+02)
number of electron 559.9999881 magnetization
augmentation part 42.2387413 magnetization
Broyden mixing:
rms(total) = 0.37618E+01 rms(broyden)= 0.37595E+01
rms(prec ) = 0.37945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.85035091
-Hartree energ DENC = -77624.43888428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.98855265
PAW double counting = 45902.33910736 -45505.68451636
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5772.38553505
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.60215793 eV
energy without entropy = -847.61375377 energy(sigma->0) = -847.60602321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4546037E+00 (-0.1441283E+01)
number of electron 559.9999883 magnetization
augmentation part 41.5593743 magnetization
Broyden mixing:
rms(total) = 0.14607E+01 rms(broyden)= 0.14605E+01
rms(prec ) = 0.14887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
1.2786 1.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.85035091
-Hartree energ DENC = -77832.65227115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.12718519
PAW double counting = 65556.19539741 -65159.20494233
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5575.19204107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14755423 eV
energy without entropy = -847.15915006 energy(sigma->0) = -847.15141951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3334225E+00 (-0.9633202E-01)
number of electron 559.9999882 magnetization
augmentation part 41.7720060 magnetization
Broyden mixing:
rms(total) = 0.59320E+00 rms(broyden)= 0.59318E+00
rms(prec ) = 0.61050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5566
1.0860 1.0860 2.4977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.85035091
-Hartree energ DENC = -77929.81531810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.08305832
PAW double counting = 75577.73457465 -75180.79812731
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5481.59743705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81413176 eV
energy without entropy = -846.82572760 energy(sigma->0) = -846.81799704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4884552E-01 (-0.4062989E-01)
number of electron 559.9999883 magnetization
augmentation part 41.6971821 magnetization
Broyden mixing:
rms(total) = 0.85335E-01 rms(broyden)= 0.85289E-01
rms(prec ) = 0.96115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5003
2.5216 1.0373 1.0373 1.4050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.85035091
-Hartree energ DENC = -78054.39257498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97726534
PAW double counting = 83402.60386103 -83006.23502008
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5362.29793529
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76528624 eV
energy without entropy = -846.77688207 energy(sigma->0) = -846.76915152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5338050E-02 (-0.7324531E-02)
number of electron 559.9999883 magnetization
augmentation part 41.6536609 magnetization
Broyden mixing:
rms(total) = 0.59626E-01 rms(broyden)= 0.59596E-01
rms(prec ) = 0.67927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3799
2.5549 1.6473 1.0251 1.0251 0.6471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.85035091
-Hartree energ DENC = -78078.26342629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54272565
PAW double counting = 82984.28482686 -82587.87956854
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5339.03429970
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77062429 eV
energy without entropy = -846.78222012 energy(sigma->0) = -846.77448957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.7549374E-03 (-0.6614221E-03)
number of electron 559.9999883 magnetization
augmentation part 41.6674643 magnetization
Broyden mixing:
rms(total) = 0.34229E-01 rms(broyden)= 0.34225E-01
rms(prec ) = 0.43166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
2.5027 2.2305 1.0352 1.0352 1.0131 1.0131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.85035091
-Hartree energ DENC = -78089.01149478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64409432
PAW double counting = 82778.83151467 -82382.34551584
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5328.46758546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76986935 eV
energy without entropy = -846.78146518 energy(sigma->0) = -846.77373463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3644946E-03 (-0.7203165E-03)
number of electron 559.9999883 magnetization
augmentation part 41.6675157 magnetization
Broyden mixing:
rms(total) = 0.11939E-01 rms(broyden)= 0.11927E-01
rms(prec ) = 0.21162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
2.9297 2.5225 1.1445 1.1445 0.9057 0.9160 0.9160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.85035091
-Hartree energ DENC = -78106.74030504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79055535
PAW double counting = 82450.53179538 -82053.97921706
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5310.95218020
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77023385 eV
energy without entropy = -846.78182968 energy(sigma->0) = -846.77409912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.2816684E-02 (-0.4419176E-03)
number of electron 559.9999883 magnetization
augmentation part 41.6729724 magnetization
Broyden mixing:
rms(total) = 0.13773E-01 rms(broyden)= 0.13767E-01
rms(prec ) = 0.17980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
3.1272 2.5431 1.1402 1.1402 1.1421 1.1421 0.8881 0.8881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.85035091
-Hartree energ DENC = -78119.77311919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86125707
PAW double counting = 82348.66710253 -81952.06417249
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5298.04323618
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77305053 eV
energy without entropy = -846.78464636 energy(sigma->0) = -846.77691581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3888701E-02 (-0.3079987E-03)
number of electron 559.9999883 magnetization
augmentation part 41.6724845 magnetization
Broyden mixing:
rms(total) = 0.97267E-02 rms(broyden)= 0.97181E-02
rms(prec ) = 0.12608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5860
3.4484 2.4398 2.1696 1.1317 1.1317 1.0180 0.9304 1.0024 1.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.85035091
-Hartree energ DENC = -78127.56266493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88978556
PAW double counting = 82394.38824101 -81997.78294846
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5290.28847015
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77693923 eV
energy without entropy = -846.78853507 energy(sigma->0) = -846.78080451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4646120E-02 (-0.1180842E-03)
number of electron 559.9999883 magnetization
augmentation part 41.6704643 magnetization
Broyden mixing:
rms(total) = 0.35885E-02 rms(broyden)= 0.35825E-02
rms(prec ) = 0.55380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7038
4.7763 2.7524 2.4884 1.0802 1.0802 1.0776 1.0776 0.9058 0.9058 0.8932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.85035091
-Hartree energ DENC = -78136.28476701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92525741
PAW double counting = 82495.47934221 -82098.88210096
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5281.59843475
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78158535 eV
energy without entropy = -846.79318119 energy(sigma->0) = -846.78545063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2250370E-02 (-0.4418046E-04)
number of electron 559.9999883 magnetization
augmentation part 41.6690070 magnetization
Broyden mixing:
rms(total) = 0.37284E-02 rms(broyden)= 0.37271E-02
rms(prec ) = 0.44474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7150
5.3119 2.8076 2.4821 1.0215 1.0215 1.0426 1.0426 1.1589 1.1275 0.9366
0.9126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.85035091
-Hartree energ DENC = -78140.88168354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93271918
PAW double counting = 82512.37813309 -82115.78495046
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.00717172
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78383572 eV
energy without entropy = -846.79543156 energy(sigma->0) = -846.78770100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1163086E-02 (-0.2159476E-04)
number of electron 559.9999883 magnetization
augmentation part 41.6690985 magnetization
Broyden mixing:
rms(total) = 0.25214E-02 rms(broyden)= 0.25197E-02
rms(prec ) = 0.30073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7245
5.6541 2.8079 2.4555 1.3244 1.3244 1.0016 1.0016 1.2870 1.0549 1.0549
0.8642 0.8642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.85035091
-Hartree energ DENC = -78142.19013794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92817296
PAW double counting = 82497.56686990 -82100.97456916
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.69445230
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78499881 eV
energy without entropy = -846.79659464 energy(sigma->0) = -846.78886409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.7525645E-03 (-0.2951759E-05)
number of electron 559.9999883 magnetization
augmentation part 41.6693761 magnetization
Broyden mixing:
rms(total) = 0.13496E-02 rms(broyden)= 0.13493E-02
rms(prec ) = 0.17331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8714
6.8704 3.2092 2.5396 2.4968 0.9730 0.9730 1.1916 1.1916 1.0420 1.0420
0.8963 0.9515 0.9515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.85035091
-Hartree energ DENC = -78142.91259230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92442524
PAW double counting = 82485.66320165 -82089.07145282
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.96845088
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78575137 eV
energy without entropy = -846.79734721 energy(sigma->0) = -846.78961665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5771026E-03 (-0.4016907E-05)
number of electron 559.9999883 magnetization
augmentation part 41.6697080 magnetization
Broyden mixing:
rms(total) = 0.72914E-03 rms(broyden)= 0.72849E-03
rms(prec ) = 0.87916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8638
7.1180 3.4479 2.6043 2.4852 0.9948 0.9948 1.2508 1.2508 1.0203 1.0203
0.8707 0.8707 1.0823 1.0823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.85035091
-Hartree energ DENC = -78143.67278416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92212282
PAW double counting = 82479.51272124 -82082.92181250
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.20569361
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78632847 eV
energy without entropy = -846.79792431 energy(sigma->0) = -846.79019375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.1063931E-03 (-0.3129459E-05)
number of electron 559.9999883 magnetization
augmentation part 41.6694134 magnetization
Broyden mixing:
rms(total) = 0.66753E-03 rms(broyden)= 0.66645E-03
rms(prec ) = 0.74231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8225
7.3463 3.5911 2.7952 2.4785 1.2905 1.2905 0.9898 0.9898 1.1553 1.0865
0.9271 0.9271 0.9594 0.8462 0.6649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.85035091
-Hartree energ DENC = -78143.81665363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92487866
PAW double counting = 82481.29195496 -82084.70107632
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.06465627
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78643487 eV
energy without entropy = -846.79803070 energy(sigma->0) = -846.79030015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3935281E-04 (-0.3458214E-06)
number of electron 559.9999883 magnetization
augmentation part 41.6695504 magnetization
Broyden mixing:
rms(total) = 0.60647E-03 rms(broyden)= 0.60643E-03
rms(prec ) = 0.65262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8355
7.4543 3.7963 2.8148 2.4559 1.7507 1.2287 1.2287 1.0588 1.0588 0.8713
0.8838 0.8838 0.9726 0.9726 0.9684 0.9684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.85035091
-Hartree energ DENC = -78143.86443505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92481038
PAW double counting = 82480.69297429 -82084.10098745
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.01795414
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78647422 eV
energy without entropy = -846.79807006 energy(sigma->0) = -846.79033950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2142587E-04 (-0.2171869E-06)
number of electron 559.9999883 magnetization
augmentation part 41.6696036 magnetization
Broyden mixing:
rms(total) = 0.28795E-03 rms(broyden)= 0.28785E-03
rms(prec ) = 0.31909E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9119
7.8960 4.7406 2.9394 2.4997 2.2265 0.9956 0.9956 1.2504 1.2504 1.0123
1.0123 1.0358 1.0358 0.8550 0.8550 0.9510 0.9510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.85035091
-Hartree energ DENC = -78143.90288859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92524421
PAW double counting = 82482.90567384 -82086.31305090
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.98059194
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78649565 eV
energy without entropy = -846.79809148 energy(sigma->0) = -846.79036092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.7300187E-05 (-0.1724068E-06)
number of electron 559.9999883 magnetization
augmentation part 41.6696036 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.85035091
-Hartree energ DENC = -78143.95252111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92583022
PAW double counting = 82483.31885612 -82086.72598709
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5273.93179883
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78650295 eV
energy without entropy = -846.79809878 energy(sigma->0) = -846.79036822
--------------------------------------------------------------------------------------------------------
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 -90.3179 2 -90.3019 3 -90.2445 4 -89.9523 5 -90.0551
6 -90.2201 7 -90.4122 8 -90.1742 9 -90.2397 10 -90.1730
11 -89.9279 12 -90.4478 13 -90.2087 14 -90.3371 15 -90.4587
16 -90.2836 17 -91.2119 18 -89.9662 19 -90.3987 20 -90.1916
21 -90.4803 22 -90.2397 23 -90.1700 24 -90.6568 25 -89.9486
26 -90.5923 27 -90.1868 28 -91.2090 29 -90.7744 30 -90.6616
31 -90.5356 32 -75.4435 33 -76.3497 34 -76.1520 35 -76.0131
36 -76.4530 37 -76.1169 38 -76.1424 39 -75.9069 40 -76.0599
41 -76.2499 42 -76.0685 43 -75.6916 44 -76.1994 45 -76.3142
46 -76.2026 47 -76.7623 48 -75.4678 49 -75.9764 50 -76.1019
51 -76.1532 52 -76.4255 53 -76.1841 54 -76.1605 55 -76.2159
56 -76.0496 57 -76.3496 58 -76.0505 59 -76.3530 60 -76.1161
61 -76.0678 62 -76.5149 63 -75.4738 64 -76.5181 65 -76.1345
66 -76.9470 67 -76.5056 68 -76.4293 69 -76.1158 70 -76.6284
71 -76.0709 72 -76.3676 73 -76.0549 74 -76.5370 75 -76.2756
76 -76.7971 77 -76.2920 78 -76.3828 79 -75.4930 80 -76.1051
81 -76.0880 82 -76.5180 83 -76.4919 84 -76.2435 85 -76.1612
86 -76.9737 87 -76.0486 88 -76.5320 89 -76.0394 90 -76.4988
91 -76.1766 92 -76.1775 93 -76.1871 94 -76.3082 95 -76.5326
96 -76.5802 97 -76.3596 98 -76.3596 99 -75.9789 100 -76.2711
101 -74.7727 102 -38.9302 103 -40.6612 104 -38.9642 105 -40.6224
106 -38.9443 107 -40.7091 108 -38.9692 109 -40.6946 110 -40.4898
111 -40.3136 112 -40.6319 113 -40.2508 114 -40.0714 115 -40.4475
116 -38.6526 117 -38.7405
E-fermi : -1.2658 XC(G=0): -6.1380 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.4340 1.99953
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282 3.1319 -0.00000
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304 5.7679 0.00000
305 5.8599 0.00000
306 5.8949 0.00000
307 5.9957 0.00000
308 6.0109 0.00000
309 6.0861 0.00000
310 6.0904 0.00000
311 6.2065 0.00000
312 6.2204 0.00000
313 6.2332 0.00000
314 6.2685 0.00000
315 6.3292 0.00000
316 6.3422 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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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
19.211 26.808 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.808 37.415 -0.003 -0.000 -0.002 -0.006 -0.001 -0.003
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-0.000 -0.001 -0.001 7.988 -0.000 -0.001 14.908 -0.001
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.196 0.017 0.075 -0.080 -0.008 -0.033
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0.196 -0.114 5.979 0.060 -0.120 -1.968 -0.015 0.046
0.017 -0.012 0.060 6.441 0.021 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.021 5.976 0.046 -0.009 -1.965
-0.080 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.018
-0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.018 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 57880.51754 57656.66699-69321.52298 -5.64703 395.13108 -203.10248
Hartree 67798.58737 67358.87692-57013.41515 32.85786 444.66642 -138.98504
E(xc) -2610.87914 -2609.56995 -2611.11179 0.80806 -0.25640 -0.52159
Local ************************118424.78838 -6.75471 -866.60654 308.54198
n-local -799.87078 -794.46791 -781.63231 -10.56249 -4.29614 1.71667
augment 334.96165 331.82570 330.13767 -0.12611 2.13073 1.90355
Kinetic 10527.18913 10476.08221 10448.39284 -3.10663 31.47379 27.18443
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.0268111 -24.5052155 -40.7661416 7.4689519 2.2429264 -3.2624748
in kB -12.2634183 -17.6496765 -29.3614725 5.3794501 1.6154490 -2.3497702
external PRESSURE = -19.7581891 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.500E+01 0.113E+02 0.739E+02 -.450E+01 -.104E+02 -.738E+02 -.472E+00 -.783E+00 -.157E-01 -.432E-04 -.850E-04 -.152E-03
0.234E+01 0.784E+01 0.232E+03 -.249E+01 -.763E+01 -.232E+03 0.810E-01 -.260E+00 -.306E+00 -.146E-04 -.778E-04 0.227E-03
0.443E+02 0.570E+02 -.456E+03 -.441E+02 -.582E+02 0.456E+03 -.194E+00 0.122E+01 0.189E+00 -.649E-05 -.139E-03 0.284E-03
0.241E+01 -.909E+01 0.508E+03 -.274E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.147E+01 0.107E-03 -.179E-04 0.149E-03
0.180E+02 -.120E+01 -.764E+02 -.152E+02 0.244E+01 0.771E+02 -.290E+01 -.721E+00 -.122E+01 -.161E-03 -.990E-04 -.373E-03
0.817E+01 0.293E+00 0.376E+03 -.799E+01 -.109E+00 -.376E+03 -.195E+00 -.163E+00 0.291E+00 -.626E-04 -.389E-04 0.408E-03
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.157E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.237E-05 0.467E-04 -.135E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.515E-05 -.330E-04 -.603E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.563E-05 -.521E-04 -.226E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.962E-05 0.103E-04 0.163E-04
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.391E-05 0.506E-04 -.577E-04
-.346E+02 0.383E+02 -.278E+02 0.405E+02 -.412E+02 0.234E+02 -.584E+01 0.288E+01 0.429E+01 -.364E-05 -.336E-04 0.307E-04
0.448E+02 0.546E+02 -.977E+02 -.506E+02 -.592E+02 0.945E+02 0.584E+01 0.463E+01 0.318E+01 -.543E-04 -.721E-04 0.288E-04
0.447E+02 -.784E+02 -.146E+03 -.495E+02 0.852E+02 0.146E+03 0.472E+01 -.684E+01 0.484E+00 -.572E-04 -.630E-04 0.840E-04
-.239E+02 0.758E+02 -.163E+03 0.263E+02 -.836E+02 0.164E+03 -.237E+01 0.781E+01 -.524E+00 -.333E-05 -.343E-04 0.261E-03
0.340E+02 0.257E+01 -.199E+03 -.383E+02 -.573E+01 0.206E+03 0.431E+01 0.316E+01 -.634E+01 -.617E-04 -.367E-04 0.387E-03
-.913E+02 0.137E+01 -.154E+03 0.994E+02 -.137E+01 0.154E+03 -.816E+01 0.935E-01 -.172E+00 0.107E-04 -.182E-05 0.139E-03
-.611E+02 -.302E+02 -.140E+03 0.685E+02 0.310E+02 0.142E+03 -.778E+01 -.943E+00 -.160E+01 -.173E-03 -.147E-04 0.816E-04
0.314E+02 -.590E+02 -.732E+02 -.327E+02 0.621E+02 0.664E+02 0.106E+01 -.321E+01 0.721E+01 -.828E-04 -.698E-05 0.276E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.609E+02 0.978E+02 0.320E-12 0.256E-12 0.124E-11 0.138E+03 0.610E+02 -.978E+02 0.380E-05 -.809E-03 0.284E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.23144 1.25624 9.04181 0.030760 0.119594 0.052899
3.62532 1.19678 7.19420 -0.075120 -0.051316 -0.081433
2.92047 0.84781 14.23702 -0.054971 0.043980 0.033490
0.96230 3.86229 3.50492 -0.005451 -0.034217 -0.026353
0.89405 3.71081 10.83523 -0.027946 0.514739 -0.559321
3.40850 3.60253 5.35461 -0.014674 0.021078 -0.083891
3.35043 3.36311 12.56220 -0.067250 0.030588 0.055135
1.23929 6.13935 8.94711 -0.104683 -0.190902 0.231037
3.68274 6.07182 7.18273 -0.029501 -0.002263 0.038936
3.28749 5.75047 14.49506 -0.096404 0.044348 -0.020132
1.08982 8.71998 3.43246 -0.000971 -0.011911 -0.040477
0.84398 8.52481 10.85858 0.453317 -0.350403 -0.008803
3.48793 8.48349 5.35145 -0.014827 -0.034545 -0.088787
3.36773 8.15569 12.63190 -0.027515 -0.105661 0.107642
6.07189 1.67656 9.05853 0.024870 -0.035672 -0.221684
8.45604 0.95268 7.21879 0.070851 -0.031963 -0.115254
7.92086 1.20736 14.46367 0.010789 0.031951 -0.001189
5.79779 3.58460 3.47826 0.035408 -0.017120 -0.018719
5.83046 4.12716 10.79817 -0.219272 0.871662 -0.169707
8.23616 3.37556 5.37470 0.018761 0.061775 -0.088275
8.16348 3.45945 12.56096 -0.034774 -0.017419 -0.027652
6.14379 6.60354 9.02142 -0.059801 -0.089133 0.109961
8.51838 5.88055 7.14556 0.062827 0.023015 0.026417
8.00735 6.39012 15.22510 0.024797 -0.046570 -0.106126
5.86898 8.46188 3.45629 0.038358 -0.002289 0.001533
5.73321 9.00119 10.85066 0.392546 -0.671090 0.574522
8.33456 8.27454 5.30321 0.004802 0.001656 -0.112243
8.19425 8.35884 12.76154 -0.004212 -0.052722 -0.045171
9.41943 3.77792 15.24860 -0.015456 -0.002480 0.072798
5.26303 2.09610 15.18619 0.024580 0.096669 0.075605
5.59887 4.97835 16.27112 0.249619 -0.016675 -0.061202
0.68013 0.15666 2.41968 -0.010139 -0.017230 0.018178
0.77674 0.28839 10.27115 -0.081256 -0.048343 0.047767
2.92021 2.35439 6.28671 0.005629 0.004253 0.038629
2.90592 1.80521 12.90652 -0.005652 -0.036629 0.046535
1.48725 2.62644 2.51923 0.005842 0.038449 0.011609
1.50449 2.70336 9.72062 -0.033141 -0.184041 -0.093262
4.05737 4.77897 6.27447 0.024433 -0.073536 -0.008623
3.47591 4.24348 13.93914 0.083174 -0.071743 -0.024466
4.51547 3.01862 4.31122 0.030156 -0.022577 0.012485
4.35234 3.66185 11.25916 -0.434720 -0.659605 1.147013
2.15280 4.25210 4.55288 -0.037858 0.019740 0.020326
1.92111 3.96591 12.02983 -0.004866 0.019768 -0.043659
2.58763 0.69299 8.34567 0.019596 -0.007012 -0.009858
1.44287 0.68648 14.90579 0.005138 0.003302 -0.010447
0.11914 1.41836 7.87318 -0.030831 0.019732 -0.012825
8.72105 2.26832 15.44244 0.012182 -0.010770 -0.015764
0.47749 5.07869 2.56876 -0.005224 -0.015145 0.025769
0.67346 5.14452 10.10211 -0.278993 0.158387 -0.459810
2.98699 7.24018 6.28258 -0.012968 0.050282 -0.008733
3.76064 6.70570 13.24841 0.001502 0.035722 -0.041669
1.59822 7.43957 2.49717 0.003541 0.001450 0.020396
1.38621 7.59228 9.65365 -0.055894 0.125707 -0.040394
4.09230 9.67716 6.28416 0.020487 -0.024157 0.026028
3.64435 9.19528 13.84921 0.015638 0.046362 0.009548
4.62673 7.89546 4.34654 0.013252 0.004368 0.030631
4.26854 8.48829 11.32903 0.256640 0.008493 -0.178400
2.25809 9.11915 4.50065 -0.017216 0.026608 0.031473
1.81420 8.36019 12.16800 -0.029043 0.043364 -0.033354
2.68258 5.63446 8.39551 0.066486 0.019546 -0.071391
0.26254 6.26723 7.65904 -0.016666 0.058875 -0.083727
9.01942 5.24048 15.93291 -0.064068 0.044227 -0.018196
5.41966 9.63397 2.44706 0.011156 -0.015380 0.011067
5.59094 0.79048 10.34187 0.074943 -0.061849 0.261751
7.94797 1.90773 6.00750 -0.025497 0.021441 0.044264
7.64222 1.97969 13.04285 0.001717 -0.002472 0.024321
6.32127 2.31611 2.53522 -0.016803 0.022120 0.009604
6.40232 3.17232 9.60885 0.081641 -0.058782 0.198642
8.54868 4.34355 6.64167 -0.013824 -0.090226 -0.033827
9.00251 4.18743 13.72606 0.031912 0.023171 -0.039480
9.48451 3.21744 4.35364 0.050305 -0.033806 0.002385
9.20524 3.18990 11.41077 1.068596 -0.322393 -1.715530
6.96219 3.95791 4.55639 -0.040565 0.012254 0.015871
6.86800 4.25586 12.05148 -0.013519 -0.002691 -0.016088
7.37668 0.95853 8.42851 -0.091539 0.025786 0.086346
6.49388 0.97197 15.25306 -0.021571 -0.031794 -0.066173
4.93530 1.82047 7.91530 0.076529 0.014605 0.092243
3.80280 1.46123 15.48814 -0.014864 -0.024417 -0.048228
5.38295 4.77343 2.47535 -0.004661 -0.003304 -0.005105
5.71103 5.65066 10.26152 -0.204145 0.064193 -0.344693
8.03299 6.78748 5.88898 -0.033202 0.041079 0.002565
8.22473 7.01754 13.70789 0.061997 0.010842 -0.002594
6.36138 7.17899 2.51733 0.011721 0.020277 0.013052
6.30128 8.10329 9.62575 -0.010860 0.131920 -0.043411
8.65088 9.21306 6.59520 0.010827 -0.021748 0.023182
8.62365 9.55110 13.91985 0.027206 0.053029 -0.017669
9.58184 8.14126 4.28272 0.060588 -0.025945 0.016913
9.10970 8.08260 11.38462 -0.665669 0.549198 1.602422
7.06457 8.87128 4.48811 -0.055354 0.041742 -0.000782
6.74187 8.83443 12.16454 0.037144 0.010862 0.032719
7.54638 6.06967 8.42733 -0.026115 -0.006619 -0.002304
6.60032 5.57868 15.11737 0.007588 -0.095756 -0.113278
5.05150 6.64868 7.82851 0.009544 0.023790 -0.043134
4.20344 5.74398 15.87438 -0.065896 0.095458 0.094746
5.50383 3.34570 16.18474 0.090655 -0.002042 -0.114816
5.23907 2.56576 13.60044 0.003421 -0.064327 -0.002384
8.07608 7.56547 16.36586 -0.028327 -0.105190 -0.039363
1.19945 3.56810 15.75376 0.042750 -0.031866 0.000110
1.80491 6.33018 14.86019 0.081831 -0.054048 0.019225
6.27275 5.28457 17.75419 -0.057451 0.068851 -0.334536
3.91699 6.02218 18.55045 0.013985 0.529181 0.072305
0.98784 1.10046 2.51593 0.003717 -0.013933 -0.013558
1.92887 2.91052 1.70251 0.007830 -0.014443 -0.006478
0.91756 5.97300 2.56970 0.010021 0.008348 -0.011632
2.02938 7.68826 1.66312 0.000561 -0.016928 0.005149
5.75480 0.82636 2.53414 0.004107 -0.012377 -0.027973
6.69750 2.58163 1.68004 0.000264 -0.010367 0.001308
5.75744 5.69562 2.54052 0.013232 0.015187 -0.011672
6.75099 7.43171 1.66419 0.004987 -0.020749 0.004982
5.98647 2.19213 13.08141 0.017138 0.013710 -0.073901
0.75141 0.12760 14.49837 0.029714 0.002377 -0.005560
7.51557 8.35325 16.27868 -0.014077 -0.013991 -0.048720
1.46159 2.62674 15.80240 0.057896 -0.029526 0.013936
1.31837 5.94159 15.60827 0.047199 0.003032 0.111490
7.24898 5.26679 17.73830 -0.047584 0.088286 0.063789
4.87562 6.15761 18.72639 -0.413781 -0.187359 0.092290
3.81615 6.42873 17.66022 -0.222035 -0.170961 0.430849
-----------------------------------------------------------------------------------
total drift: 0.024860 0.066076 0.032568
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.7865029455 eV
energy without entropy= -846.7980987824 energy(sigma->0) = -846.79036822
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.501 2.117
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 0.924 0.472 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.969 0.493 2.084
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.112
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 0.951 0.476 2.047
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.556 2.223
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.467 2.029
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.439 1.940
29 0.625 0.961 0.478 2.063
30 0.628 0.976 0.493 2.097
31 0.622 0.957 0.479 2.057
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 1.235 3.003 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
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 1.238 2.972 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.237
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 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.233 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.947 0.006 4.195
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 1.241 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 2.975 0.005 4.210
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.959 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.241 2.984 0.007 4.231
93 1.231 3.007 0.005 4.242
94 1.236 2.978 0.006 4.220
95 1.233 2.991 0.005 4.229
96 1.244 2.984 0.010 4.239
97 1.243 2.955 0.011 4.209
98 1.246 2.960 0.011 4.216
99 1.243 2.962 0.010 4.215
100 1.245 2.951 0.011 4.207
101 1.252 2.929 0.015 4.196
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.147 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 0.151 0.006 0.000 0.157
116 0.153 0.006 0.000 0.159
117 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 108.13 239.30 16.11 363.54
total amount of memory used by VASP MPI-rank0 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. 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): 1094.489
User time (sec): 904.188
System time (sec): 190.301
Elapsed time (sec): 1094.638
Maximum memory used (kb): 941516.
Average memory used (kb): N/A
Minor page faults: 300144
Major page faults: 0
Voluntary context switches: 22321