iterations/neb0_image07_iter81_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 03:54:55
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 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.089 0.609- 55 1.63 45 1.63 78 1.64 35 1.65
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.348 0.537- 39 1.63 43 1.64 35 1.66 41 1.66
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.316 0.594 0.613- 39 1.61 99 1.63 51 1.63 94 1.64
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 0.842 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.809 0.125 0.618- 66 1.65 76 1.65 47 1.65 86 1.67
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.58 74 1.61 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.662 0.654- 92 1.63 97 1.65 82 1.67 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.546- 90 1.63 82 1.65 88 1.70 86 1.72
29 0.963 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.538 0.226 0.653- 95 1.60 78 1.63 96 1.66 76 1.67
31 0.597 0.504 0.719- 95 1.64 92 1.66 101 1.68 100 1.69
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.303 0.186 0.551- 3 1.65 7 1.66
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.351 0.439 0.595- 10 1.61 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.66
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.406 0.514- 5 1.59 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.149 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.233 0.659- 17 1.65 29 1.68
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.371 0.687 0.560- 14 1.61 10 1.63
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 14 1.63 3 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.869 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.924 0.543 0.679- 29 1.67 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.780 0.203 0.557- 21 1.64 17 1.65
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.917 0.430 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.58 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.438 0.514- 21 1.61 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.663 0.109 0.654- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.390 0.153 0.663- 30 1.63 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.826 0.720 0.587- 28 1.65 24 1.67
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.879 0.980 0.595- 17 1.67 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.70
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.63 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.664 0.591 0.665- 24 1.63 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.606 0.673- 117 0.96 10 1.64
95 0.551 0.350 0.698- 30 1.60 31 1.64
96 0.539 0.278 0.585- 110 0.98 30 1.66
97 0.839 0.787 0.700- 112 0.97 24 1.65
98 0.120 0.370 0.673- 113 0.98 29 1.62
99 0.161 0.651 0.625- 114 0.98 10 1.63
100 0.725 0.467 0.765- 115 0.97 31 1.69
101 0.490 0.579 0.766- 116 0.96 31 1.68
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.611 0.232 0.563- 96 0.98
111 0.079 0.016 0.619- 45 0.98
112 0.775 0.863 0.698- 97 0.97
113 0.149 0.274 0.674- 98 0.98
114 0.112 0.616 0.658- 99 0.98
115 0.804 0.529 0.764- 100 0.97
116 0.531 0.581 0.803- 101 0.96
117 0.370 0.653 0.706- 94 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)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.301911250 0.088786270 0.608976030
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342506300 0.347830490 0.536573970
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.315943950 0.594117010 0.613330890
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340594600 0.841750440 0.538751200
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.808682080 0.125373590 0.618146570
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833874330 0.354167970 0.536177690
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.813292450 0.661583050 0.654080600
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835335540 0.856536780 0.545598490
0.963323730 0.390214700 0.650943340
0.537929950 0.226493030 0.652784150
0.596965900 0.504099900 0.719199090
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303403610 0.185973140 0.551459860
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.350643070 0.438859770 0.594731980
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193877380 0.405573130 0.513987340
0.262802610 0.072679470 0.356440280
0.149380970 0.072684480 0.636789770
0.009476160 0.147120430 0.336272340
0.896275750 0.232883440 0.658713750
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.371180710 0.687456370 0.560119240
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373725600 0.943696980 0.591989570
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.181784320 0.869062130 0.519868990
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.923887800 0.543192400 0.678717020
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.780063730 0.202885820 0.556888630
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917164750 0.430477340 0.586089280
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701922760 0.437752610 0.514354620
0.754273190 0.099930330 0.359976310
0.663418500 0.109073120 0.653583320
0.503729170 0.188385610 0.338070050
0.389826550 0.153343220 0.662548930
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.826054830 0.720054530 0.587377610
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.879211810 0.979755830 0.595164820
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688683780 0.907706870 0.519340760
0.771688900 0.624455430 0.359925960
0.664008130 0.591225350 0.665014570
0.515654500 0.683876040 0.334365410
0.404566850 0.606039700 0.672564440
0.550919440 0.350256640 0.697626490
0.539311090 0.278059350 0.585369720
0.839396470 0.786859460 0.700085170
0.120005800 0.370342590 0.672859780
0.161013500 0.650602070 0.625008650
0.725271670 0.466821250 0.764874410
0.489847420 0.578977400 0.765674700
0.098625120 0.114495670 0.107600670
0.195198160 0.300251150 0.072880080
0.091413320 0.614534830 0.109895630
0.205512110 0.790561300 0.071198730
0.587829850 0.086366450 0.108377980
0.684573310 0.266499460 0.071920950
0.588100160 0.586068750 0.108649990
0.690062020 0.764233520 0.071244260
0.610638690 0.232024690 0.562784060
0.078994640 0.015593780 0.619031930
0.774703140 0.863012610 0.698161620
0.148576610 0.273957040 0.674094870
0.112203770 0.615601590 0.658454940
0.803545880 0.528929600 0.764039390
0.531111590 0.581486900 0.803012350
0.369948510 0.652893380 0.705826140
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)
0.12362502 0.13048221 0.38615456
0.36929417 0.12438076 0.30729030
0.30191125 0.08878627 0.60897603
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34250630 0.34783049 0.53657397
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31594395 0.59411701 0.61333089
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34059460 0.84175044 0.53875120
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80868208 0.12537359 0.61814657
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83387433 0.35416797 0.53617769
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81329245 0.66158305 0.65408060
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83533554 0.85653678 0.54559849
0.96332373 0.39021470 0.65094334
0.53792995 0.22649303 0.65278415
0.59696590 0.50409990 0.71919909
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30340361 0.18597314 0.55145986
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35064307 0.43885977 0.59473198
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19387738 0.40557313 0.51398734
0.26280261 0.07267947 0.35644028
0.14938097 0.07268448 0.63678977
0.00947616 0.14712043 0.33627234
0.89627575 0.23288344 0.65871375
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37118071 0.68745637 0.56011924
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37372560 0.94369698 0.59198957
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18178432 0.86906213 0.51986899
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92388780 0.54319240 0.67871702
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78006373 0.20288582 0.55688863
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91716475 0.43047734 0.58608928
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70192276 0.43775261 0.51435462
0.75427319 0.09993033 0.35997631
0.66341850 0.10907312 0.65358332
0.50372917 0.18838561 0.33807005
0.38982655 0.15334322 0.66254893
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82605483 0.72005453 0.58737761
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87921181 0.97975583 0.59516482
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68868378 0.90770687 0.51934076
0.77168890 0.62445543 0.35992596
0.66400813 0.59122535 0.66501457
0.51565450 0.68387604 0.33436541
0.40456685 0.60603970 0.67256444
0.55091944 0.35025664 0.69762649
0.53931109 0.27805935 0.58536972
0.83939647 0.78685946 0.70008517
0.12000580 0.37034259 0.67285978
0.16101350 0.65060207 0.62500865
0.72527167 0.46682125 0.76487441
0.48984742 0.57897740 0.76567470
0.09862512 0.11449567 0.10760067
0.19519816 0.30025115 0.07288008
0.09141332 0.61453483 0.10989563
0.20551211 0.79056130 0.07119873
0.58782985 0.08636645 0.10837798
0.68457331 0.26649946 0.07192095
0.58810016 0.58606875 0.10864999
0.69006202 0.76423352 0.07124426
0.61063869 0.23202469 0.56278406
0.07899464 0.01559378 0.61903193
0.77470314 0.86301261 0.69816162
0.14857661 0.27395704 0.67409487
0.11220377 0.61560159 0.65845494
0.80354588 0.52892960 0.76403939
0.53111159 0.58148690 0.80301235
0.36994851 0.65289338 0.70582614
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.94191983 0.86516183 14.26689556
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33749099 3.38937160 12.57068327
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.07865895 5.78926626 14.36891983
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.31886277 8.20228565 12.62169071
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88005697 1.22168038 14.48174004
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12553831 3.45112603 12.56139934
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.92498189 6.44667695 15.32359099
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.13977681 8.34636848 12.78210683
9.38693469 3.80237691 15.25009227
5.24176157 2.20702056 15.29321818
5.81702676 4.91211074 16.84916614
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95646186 1.81218179 12.91942513
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.41677828 4.27639003 13.93319051
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88920323 3.95203436 12.04153093
2.56083273 0.70821201 8.35056882
1.45561597 0.70826083 14.91850696
0.09233874 1.43358855 7.87808077
8.73359772 2.26929076 15.43213495
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.61690362 6.69879486 13.12229432
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64170184 9.19568536 13.86894221
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77136459 8.46841949 12.17932434
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.00265837 5.29304057 15.90076516
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.60119061 1.97698435 13.04660862
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.93714682 4.19470895 13.73071210
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83975999 4.26560151 12.05013544
7.34987933 0.97375311 8.43340980
6.46456216 1.06284338 15.31194087
4.90849823 1.83568967 7.92019695
3.79859465 1.49422541 15.52198432
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04934260 7.01644176 13.76089469
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.56732122 9.54705433 13.94333095
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71075513 8.84498621 12.16694914
7.51958358 6.08489354 8.43223021
6.47030770 5.76108900 15.57974854
5.02470246 6.66390697 7.83340583
3.94222885 5.90544477 15.75662448
5.36833532 3.41301278 16.34377017
5.25521984 2.70949929 13.71385448
8.17934781 7.66741037 16.40137134
1.16937492 3.60873671 15.76354361
1.56896707 6.33967476 14.64250265
7.06727924 4.54885564 17.91923292
4.77323001 5.64174106 17.93798186
0.96103473 1.11568245 2.52083406
1.90207333 2.92574329 1.70741119
0.89076064 5.98822403 2.57459965
2.00257576 7.70348229 1.66802106
5.72800216 0.84158233 2.53904463
6.67070140 2.59685602 1.68494100
5.73063615 5.71084144 2.54541720
6.72418514 7.44693597 1.66908773
5.95025880 2.26092283 13.18472487
0.76974905 0.15195078 14.50248197
7.54895530 8.40947104 16.35630702
1.44777803 2.66952506 15.79247890
1.09334944 5.99861889 15.42607163
7.83000819 5.15405928 17.89967034
5.17532129 5.66619443 18.81271637
3.60489666 6.36200202 16.53586894
--------------------------------------------------------------------------------------------------------
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 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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 1355 (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) : 0.4237782E+04 (-0.2386348E+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 = 46030.09056838
-Hartree energ DENC = -76136.51852141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05927731
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01793689
eigenvalues EBANDS = -1928.89127200
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.78203179 eV
energy without entropy = 4237.79996868 energy(sigma->0) = 4237.78801076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4666783E+04 (-0.4568922E+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 = 46030.09056838
-Hartree energ DENC = -76136.51852141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05927731
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01444381
eigenvalues EBANDS = -6595.70704351
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.00135902 eV
energy without entropy = -429.01580283 energy(sigma->0) = -429.00617362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138002E+03 (-0.5115904E+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 = 46030.09056838
-Hartree energ DENC = -76136.51852141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05927731
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07354446
eigenvalues EBANDS = -7109.56630662
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.80152148 eV
energy without entropy = -942.87506593 energy(sigma->0) = -942.82603630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1223140E+02 (-0.1218620E+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 = 46030.09056838
-Hartree energ DENC = -76136.51852141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05927731
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08084768
eigenvalues EBANDS = -7121.80500752
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.03291916 eV
energy without entropy = -955.11376683 energy(sigma->0) = -955.05986838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4006551E+00 (-0.4001149E+00)
number of electron 560.0000057 magnetization
augmentation part 51.8930650 magnetization
Broyden mixing:
rms(total) = 0.81195E+01 rms(broyden)= 0.81139E+01
rms(prec ) = 0.84317E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -76136.51852141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05927731
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07888918
eigenvalues EBANDS = -7122.20370408
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.43357422 eV
energy without entropy = -955.51246340 energy(sigma->0) = -955.45987061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080438E+03 (-0.4706436E+02)
number of electron 560.0000049 magnetization
augmentation part 42.2543441 magnetization
Broyden mixing:
rms(total) = 0.37600E+01 rms(broyden)= 0.37577E+01
rms(prec ) = 0.37935E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
1.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -77458.45031931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.89248095
PAW double counting = 45868.95353616 -45472.31545606
entropy T*S EENTRO = 0.11075978
eigenvalues EBANDS = -5752.38847379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.38973290 eV
energy without entropy = -847.50049268 energy(sigma->0) = -847.42665283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.4973007E+00 (-0.1468226E+01)
number of electron 560.0000049 magnetization
augmentation part 41.5699932 magnetization
Broyden mixing:
rms(total) = 0.14687E+01 rms(broyden)= 0.14685E+01
rms(prec ) = 0.14971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2815
1.2815 1.2815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -77676.78589378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.02589994
PAW double counting = 65443.96401873 -65047.01202262
entropy T*S EENTRO = 0.02278801
eigenvalues EBANDS = -5544.91496191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89243225 eV
energy without entropy = -846.91522026 energy(sigma->0) = -846.90002825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3537013E+00 (-0.1075496E+00)
number of electron 560.0000049 magnetization
augmentation part 41.7721570 magnetization
Broyden mixing:
rms(total) = 0.59085E+00 rms(broyden)= 0.59083E+00
rms(prec ) = 0.60929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5570
1.0925 1.0925 2.4861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -77783.32146725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.08351111
PAW double counting = 75680.88649601 -75283.96068871
entropy T*S EENTRO = 0.02755253
eigenvalues EBANDS = -5442.06187405
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53873100 eV
energy without entropy = -846.56628352 energy(sigma->0) = -846.54791517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.7247167E-01 (-0.5461425E-01)
number of electron 560.0000046 magnetization
augmentation part 41.7102287 magnetization
Broyden mixing:
rms(total) = 0.17984E+00 rms(broyden)= 0.17909E+00
rms(prec ) = 0.20343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3171
2.4934 1.1063 1.1063 0.5624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -77918.16670534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.83582087
PAW double counting = 83309.28493744 -82912.91221241
entropy T*S EENTRO = 0.09629170
eigenvalues EBANDS = -5312.41213096
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46625932 eV
energy without entropy = -846.56255103 energy(sigma->0) = -846.49835656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3687
total energy-change (2. order) : 0.2153180E-01 (-0.9112006E-02)
number of electron 560.0000049 magnetization
augmentation part 41.6920686 magnetization
Broyden mixing:
rms(total) = 0.14886E+00 rms(broyden)= 0.14762E+00
rms(prec ) = 0.17267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2417
2.5199 1.3571 1.0171 1.0171 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -77923.44388870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09748360
PAW double counting = 83131.35901249 -82734.98146913
entropy T*S EENTRO = 0.09101918
eigenvalues EBANDS = -5307.37462434
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44472753 eV
energy without entropy = -846.53574670 energy(sigma->0) = -846.47506725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) :-0.1707317E-01 (-0.3706099E-02)
number of electron 560.0000050 magnetization
augmentation part 41.6794285 magnetization
Broyden mixing:
rms(total) = 0.12718E+00 rms(broyden)= 0.12644E+00
rms(prec ) = 0.14430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0838
2.5273 1.3712 0.9983 0.9983 0.3625 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -77942.41602166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43996187
PAW double counting = 82886.84292525 -82490.43378398
entropy T*S EENTRO = 0.08847527
eigenvalues EBANDS = -5288.79109682
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46180069 eV
energy without entropy = -846.55027597 energy(sigma->0) = -846.49129245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.3358229E-01 (-0.1460094E-02)
number of electron 560.0000049 magnetization
augmentation part 41.6774258 magnetization
Broyden mixing:
rms(total) = 0.11850E+00 rms(broyden)= 0.11840E+00
rms(prec ) = 0.13829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0202
2.5412 1.3359 1.0479 0.9080 0.4999 0.4999 0.3085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -77948.94483731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49768524
PAW double counting = 82807.32096842 -82410.89024075
entropy T*S EENTRO = 0.11186226
eigenvalues EBANDS = -5282.33139563
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42821840 eV
energy without entropy = -846.54008066 energy(sigma->0) = -846.46550582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3732
total energy-change (2. order) : 0.1247115E-01 (-0.8639891E-02)
number of electron 560.0000048 magnetization
augmentation part 41.6762506 magnetization
Broyden mixing:
rms(total) = 0.55304E-01 rms(broyden)= 0.54429E-01
rms(prec ) = 0.67250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0389
2.5758 1.5210 1.0389 1.0033 1.0033 0.4309 0.4309 0.3067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -77953.95196458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52950644
PAW double counting = 82785.27033864 -82388.82588462
entropy T*S EENTRO = 0.11036585
eigenvalues EBANDS = -5277.35584835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41574725 eV
energy without entropy = -846.52611310 energy(sigma->0) = -846.45253587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.2014920E-02 (-0.2315180E-02)
number of electron 560.0000047 magnetization
augmentation part 41.6812390 magnetization
Broyden mixing:
rms(total) = 0.65373E-01 rms(broyden)= 0.65141E-01
rms(prec ) = 0.80682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0675
2.5891 2.1709 1.0570 1.0570 0.9308 0.4872 0.4872 0.5158 0.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -77971.21326614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65744665
PAW double counting = 82565.18701165 -82168.67740991
entropy T*S EENTRO = 0.12119377
eigenvalues EBANDS = -5260.29644772
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41373233 eV
energy without entropy = -846.53492610 energy(sigma->0) = -846.45413025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3687
total energy-change (2. order) : 0.5924099E-02 (-0.5488156E-02)
number of electron 560.0000048 magnetization
augmentation part 41.6786783 magnetization
Broyden mixing:
rms(total) = 0.56158E-01 rms(broyden)= 0.55497E-01
rms(prec ) = 0.69023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0723
2.5116 2.5116 1.0639 1.0639 0.9209 0.9209 0.4467 0.4467 0.5281 0.3082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -77985.49062584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77357584
PAW double counting = 82358.85968165 -81962.30864086
entropy T*S EENTRO = 0.13103153
eigenvalues EBANDS = -5246.18056991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40780823 eV
energy without entropy = -846.53883976 energy(sigma->0) = -846.45148541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) : 0.2140006E-02 (-0.1324004E-02)
number of electron 560.0000048 magnetization
augmentation part 41.6760696 magnetization
Broyden mixing:
rms(total) = 0.40903E-01 rms(broyden)= 0.40860E-01
rms(prec ) = 0.51386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0582
2.5802 2.5802 1.0817 1.0817 1.0403 1.0403 0.4482 0.4482 0.5150 0.5150
0.3090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -77994.24049014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81910603
PAW double counting = 82290.12061038 -81893.55132869
entropy T*S EENTRO = 0.13340209
eigenvalues EBANDS = -5237.49470727
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40566822 eV
energy without entropy = -846.53907031 energy(sigma->0) = -846.45013559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) : 0.1126881E-02 (-0.4136564E-03)
number of electron 560.0000048 magnetization
augmentation part 41.6764753 magnetization
Broyden mixing:
rms(total) = 0.15699E-01 rms(broyden)= 0.15386E-01
rms(prec ) = 0.21771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0544
2.6362 2.6362 1.1675 1.1675 1.0495 1.0495 0.4523 0.4523 0.6127 0.6127
0.5069 0.3091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -78001.86720321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84081139
PAW double counting = 82281.47698250 -81884.89396385
entropy T*S EENTRO = 0.13516470
eigenvalues EBANDS = -5229.90407225
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40454134 eV
energy without entropy = -846.53970605 energy(sigma->0) = -846.44959624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1482383E-02 (-0.2221911E-03)
number of electron 560.0000047 magnetization
augmentation part 41.6781161 magnetization
Broyden mixing:
rms(total) = 0.11089E-01 rms(broyden)= 0.11004E-01
rms(prec ) = 0.16143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0876
2.9218 2.5651 1.2953 1.2595 1.1429 1.1429 0.7900 0.7900 0.4511 0.4511
0.3091 0.5097 0.5097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -78009.44966365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86060863
PAW double counting = 82294.94892179 -81898.35625442
entropy T*S EENTRO = 0.13781202
eigenvalues EBANDS = -5222.35518747
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40602373 eV
energy without entropy = -846.54383575 energy(sigma->0) = -846.45196107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2503182E-02 (-0.1438356E-03)
number of electron 560.0000047 magnetization
augmentation part 41.6779119 magnetization
Broyden mixing:
rms(total) = 0.17537E-01 rms(broyden)= 0.17494E-01
rms(prec ) = 0.21655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1215
3.3686 2.5666 1.6632 1.2232 1.2232 1.1260 0.8367 0.8367 0.4517 0.4517
0.3092 0.5866 0.5285 0.5285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -78017.36932312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88988134
PAW double counting = 82318.78392784 -81922.18880123
entropy T*S EENTRO = 0.13934725
eigenvalues EBANDS = -5214.47129837
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40852691 eV
energy without entropy = -846.54787416 energy(sigma->0) = -846.45497599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.2587964E-02 (-0.1222724E-03)
number of electron 560.0000047 magnetization
augmentation part 41.6771256 magnetization
Broyden mixing:
rms(total) = 0.12458E-01 rms(broyden)= 0.12441E-01
rms(prec ) = 0.15488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1740
3.6873 2.5568 1.8192 1.8192 1.1680 1.1680 0.9861 0.8222 0.8222 0.4514
0.4514 0.3092 0.5285 0.5285 0.4926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -78024.12039444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91109356
PAW double counting = 82331.72190182 -81935.12600537
entropy T*S EENTRO = 0.14168677
eigenvalues EBANDS = -5207.74713657
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41111487 eV
energy without entropy = -846.55280165 energy(sigma->0) = -846.45834380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2479852E-02 (-0.1154315E-03)
number of electron 560.0000048 magnetization
augmentation part 41.6768816 magnetization
Broyden mixing:
rms(total) = 0.49234E-02 rms(broyden)= 0.47543E-02
rms(prec ) = 0.65480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
4.5802 2.5731 2.0077 2.0077 1.1444 1.1444 0.9158 0.9158 0.8852 0.8595
0.4514 0.4514 0.3092 0.5471 0.5471 0.4782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -78028.13308367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91813649
PAW double counting = 82349.42863967 -81952.83517895
entropy T*S EENTRO = 0.14250046
eigenvalues EBANDS = -5203.74234810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41359472 eV
energy without entropy = -846.55609519 energy(sigma->0) = -846.46109488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1829324E-02 (-0.5294358E-04)
number of electron 560.0000048 magnetization
augmentation part 41.6767778 magnetization
Broyden mixing:
rms(total) = 0.77423E-02 rms(broyden)= 0.77236E-02
rms(prec ) = 0.91822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2658
5.2032 2.5690 2.5355 1.4165 1.4165 1.0946 1.0946 0.8885 0.8885 0.8302
0.8302 0.4514 0.4514 0.3092 0.5305 0.5305 0.4775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -78031.41303036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92371135
PAW double counting = 82353.69727213 -81957.10398198
entropy T*S EENTRO = 0.14338654
eigenvalues EBANDS = -5200.47052110
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41542405 eV
energy without entropy = -846.55881059 energy(sigma->0) = -846.46321956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.6578808E-03 (-0.1872616E-04)
number of electron 560.0000048 magnetization
augmentation part 41.6767345 magnetization
Broyden mixing:
rms(total) = 0.55785E-02 rms(broyden)= 0.55733E-02
rms(prec ) = 0.65330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
5.3651 2.7143 2.4978 1.5016 1.5016 1.0907 1.0907 0.8698 0.8698 0.4514
0.4514 0.7555 0.7172 0.7172 0.3092 0.5304 0.5304 0.4764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -78032.35239830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92399474
PAW double counting = 82358.33110815 -81961.73889976
entropy T*S EENTRO = 0.14341136
eigenvalues EBANDS = -5199.53103749
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41608193 eV
energy without entropy = -846.55949329 energy(sigma->0) = -846.46388572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.2700331E-03 (-0.9696894E-05)
number of electron 560.0000047 magnetization
augmentation part 41.6767303 magnetization
Broyden mixing:
rms(total) = 0.21285E-02 rms(broyden)= 0.20887E-02
rms(prec ) = 0.23982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3075
5.7685 2.9019 2.4468 1.6742 1.3440 1.3440 1.0745 1.0745 1.0580 1.0580
0.8074 0.8074 0.4514 0.4514 0.7410 0.3092 0.5273 0.5273 0.4761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -78032.81137829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92393794
PAW double counting = 82358.67477071 -81962.08280034
entropy T*S EENTRO = 0.14333559
eigenvalues EBANDS = -5199.07195694
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41635196 eV
energy without entropy = -846.55968755 energy(sigma->0) = -846.46413049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2841
total energy-change (2. order) :-0.4379485E-03 (-0.6170320E-05)
number of electron 560.0000047 magnetization
augmentation part 41.6765476 magnetization
Broyden mixing:
rms(total) = 0.17157E-02 rms(broyden)= 0.17017E-02
rms(prec ) = 0.20679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3719
6.7162 2.9546 2.4089 2.4089 1.3671 1.3671 1.0394 1.0394 1.0825 1.0825
0.4514 0.4514 0.8348 0.8348 0.7811 0.7811 0.3092 0.5259 0.5259 0.4753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -78033.38259580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92503792
PAW double counting = 82356.76581701 -81960.17434750
entropy T*S EENTRO = 0.14318060
eigenvalues EBANDS = -5198.50162151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41678991 eV
energy without entropy = -846.55997051 energy(sigma->0) = -846.46451678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2286287E-03 (-0.1912055E-05)
number of electron 560.0000047 magnetization
augmentation part 41.6765267 magnetization
Broyden mixing:
rms(total) = 0.91932E-03 rms(broyden)= 0.91562E-03
rms(prec ) = 0.10635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4149
7.3429 3.1584 2.5182 2.2571 1.9655 1.0986 1.0986 1.1293 1.1293 1.0639
1.0639 0.4514 0.4514 0.8123 0.8123 0.7609 0.7609 0.3092 0.5264 0.5264
0.4754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -78033.79328588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92577831
PAW double counting = 82354.97533078 -81958.38366962
entropy T*S EENTRO = 0.14324458
eigenvalues EBANDS = -5198.09215607
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41701854 eV
energy without entropy = -846.56026312 energy(sigma->0) = -846.46476673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1030063E-03 (-0.1070768E-05)
number of electron 560.0000047 magnetization
augmentation part 41.6765603 magnetization
Broyden mixing:
rms(total) = 0.12021E-02 rms(broyden)= 0.11998E-02
rms(prec ) = 0.14691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4094
7.5358 3.3471 2.5749 2.3927 1.5787 1.1335 1.1335 1.2014 1.2014 1.0919
1.0834 0.4514 0.4514 0.8509 0.8509 0.7918 0.7918 0.7063 0.3092 0.5266
0.5266 0.4755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -78033.89812194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92518251
PAW double counting = 82355.43769681 -81958.84592681
entropy T*S EENTRO = 0.14321258
eigenvalues EBANDS = -5197.98690407
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41712154 eV
energy without entropy = -846.56033413 energy(sigma->0) = -846.46485907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2974048E-04 (-0.1122064E-05)
number of electron 560.0000047 magnetization
augmentation part 41.6765997 magnetization
Broyden mixing:
rms(total) = 0.51771E-03 rms(broyden)= 0.51027E-03
rms(prec ) = 0.56609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3960
7.6200 3.3287 2.5765 2.1829 2.0054 1.1108 1.1108 1.2139 1.0500 1.0500
1.0971 1.0971 1.0011 0.4514 0.4514 0.7962 0.7962 0.3092 0.6653 0.6653
0.5266 0.5266 0.4755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -78033.90045733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92512502
PAW double counting = 82355.11099708 -81958.51907512
entropy T*S EENTRO = 0.14320997
eigenvalues EBANDS = -5197.98469028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41715129 eV
energy without entropy = -846.56036126 energy(sigma->0) = -846.46488794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1684781E-04 (-0.3383302E-06)
number of electron 560.0000047 magnetization
augmentation part 41.6766173 magnetization
Broyden mixing:
rms(total) = 0.56309E-03 rms(broyden)= 0.56207E-03
rms(prec ) = 0.66616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3989
7.5531 3.5088 2.5271 2.3582 1.9603 1.1627 1.1627 1.2164 1.2164 1.1370
1.1370 1.0770 1.0770 0.4514 0.4514 0.8023 0.8023 0.3092 0.7177 0.7177
0.7006 0.5265 0.5265 0.4756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -78033.90103471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92504652
PAW double counting = 82355.17714163 -81958.58514993
entropy T*S EENTRO = 0.14316091
eigenvalues EBANDS = -5197.98407193
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41716813 eV
energy without entropy = -846.56032904 energy(sigma->0) = -846.46488844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9781012E-05 (-0.2038525E-06)
number of electron 560.0000047 magnetization
augmentation part 41.6766173 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.09056838
-Hartree energ DENC = -78033.90417384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92531146
PAW double counting = 82354.94896002 -81958.35695330
entropy T*S EENTRO = 0.14316785
eigenvalues EBANDS = -5197.98122948
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41717791 eV
energy without entropy = -846.56034577 energy(sigma->0) = -846.46490053
--------------------------------------------------------------------------------------------------------
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 -90.0938 2 -90.1153 3 -90.1729 4 -89.9134 5 -89.9458
6 -90.1040 7 -90.2445 8 -90.0467 9 -90.0645 10 -89.7079
11 -89.9133 12 -90.2183 13 -90.1016 14 -90.0829 15 -90.2309
16 -90.0762 17 -91.0186 18 -89.9168 19 -90.1914 20 -90.0707
21 -90.2727 22 -90.0139 23 -89.9947 24 -90.5356 25 -89.9183
26 -90.3556 27 -90.0832 28 -91.1078 29 -90.6709 30 -90.4784
31 -90.3406 32 -75.4670 33 -76.0787 34 -75.9880 35 -75.9963
36 -76.4587 37 -75.9454 38 -75.9794 39 -75.6136 40 -75.9836
41 -76.1441 42 -76.0038 43 -75.6935 44 -75.9783 45 -76.2332
46 -75.9547 47 -76.5278 48 -75.4490 49 -75.9354 50 -75.9402
51 -75.9119 52 -76.4454 53 -76.0724 54 -75.9993 55 -76.1484
56 -75.9901 57 -76.1192 58 -75.9997 59 -76.1753 60 -75.9376
61 -75.9053 62 -76.3895 63 -75.4557 64 -76.2818 65 -75.9481
66 -76.7362 67 -76.4902 68 -76.2110 69 -75.9429 70 -76.4217
71 -76.0018 72 -76.2188 73 -75.9955 74 -76.3330 75 -76.0235
76 -76.5604 77 -76.0720 78 -76.2097 79 -75.4524 80 -75.8753
81 -75.9269 82 -76.4041 83 -76.4957 84 -75.9995 85 -75.9800
86 -76.7002 87 -76.0122 88 -76.3197 89 -76.0083 90 -76.2824
91 -75.9458 92 -75.9997 93 -75.9615 94 -76.0350 95 -76.3111
96 -76.3123 97 -76.1442 98 -76.2407 99 -75.7380 100 -75.7099
101 -76.0529 102 -38.9455 103 -40.6872 104 -38.9588 105 -40.6671
106 -38.9276 107 -40.7121 108 -38.9450 109 -40.7198 110 -40.2832
111 -40.2245 112 -40.4113 113 -40.1081 114 -39.8640 115 -39.9681
116 -40.3492 117 -40.1918
E-fermi : -2.2993 XC(G=0): -6.1320 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2215 2.00000
2 -21.6905 2.00000
3 -21.6547 2.00000
4 -21.5374 2.00000
5 -21.5086 2.00000
6 -21.3968 2.00000
7 -21.3829 2.00000
8 -21.3396 2.00000
9 -21.3071 2.00000
10 -21.2841 2.00000
11 -21.2718 2.00000
12 -21.2521 2.00000
13 -21.2101 2.00000
14 -21.0989 2.00000
15 -21.0868 2.00000
16 -20.9720 2.00000
17 -20.9451 2.00000
18 -20.9211 2.00000
19 -20.8617 2.00000
20 -20.8185 2.00000
21 -20.7707 2.00000
22 -20.7626 2.00000
23 -20.7412 2.00000
24 -20.7022 2.00000
25 -20.6178 2.00000
26 -20.5420 2.00000
27 -20.4709 2.00000
28 -20.4202 2.00000
29 -20.3699 2.00000
30 -20.3289 2.00000
31 -20.3015 2.00000
32 -20.2752 2.00000
33 -20.2708 2.00000
34 -20.2169 2.00000
35 -20.1907 2.00000
36 -20.1242 2.00000
37 -20.1099 2.00000
38 -20.0852 2.00000
39 -20.0538 2.00000
40 -20.0483 2.00000
41 -20.0368 2.00000
42 -19.9707 2.00000
43 -19.9524 2.00000
44 -19.9140 2.00000
45 -19.8986 2.00000
46 -19.8418 2.00000
47 -19.8407 2.00000
48 -19.8090 2.00000
49 -19.7619 2.00000
50 -19.7446 2.00000
51 -19.7350 2.00000
52 -19.7287 2.00000
53 -19.7065 2.00000
54 -19.6835 2.00000
55 -19.6778 2.00000
56 -19.6664 2.00000
57 -19.6628 2.00000
58 -19.6550 2.00000
59 -19.6357 2.00000
60 -19.6316 2.00000
61 -19.6266 2.00000
62 -19.6150 2.00000
63 -19.6118 2.00000
64 -19.5972 2.00000
65 -19.5810 2.00000
66 -19.5674 2.00000
67 -19.5578 2.00000
68 -19.5467 2.00000
69 -19.5377 2.00000
70 -19.4011 2.00000
71 -11.5373 2.00000
72 -11.1148 2.00000
73 -11.0378 2.00000
74 -10.8051 2.00000
75 -10.7629 2.00000
76 -10.7267 2.00000
77 -10.7113 2.00000
78 -10.6730 2.00000
79 -10.6237 2.00000
80 -10.5585 2.00000
81 -10.3530 2.00000
82 -9.9592 2.00000
83 -9.9434 2.00000
84 -9.9285 2.00000
85 -9.7993 2.00000
86 -9.7790 2.00000
87 -9.7476 2.00000
88 -9.7392 2.00000
89 -9.6840 2.00000
90 -9.6009 2.00000
91 -9.5550 2.00000
92 -9.2953 2.00000
93 -9.0343 2.00000
94 -8.8997 2.00000
95 -8.8841 2.00000
96 -8.7897 2.00000
97 -8.7481 2.00000
98 -8.7380 2.00000
99 -8.6971 2.00000
100 -8.6366 2.00000
101 -8.5642 2.00000
102 -8.5085 2.00000
103 -8.4601 2.00000
104 -8.3431 2.00000
105 -8.2859 2.00000
106 -8.2629 2.00000
107 -8.1788 2.00000
108 -8.1230 2.00000
109 -8.0189 2.00000
110 -8.0078 2.00000
111 -8.0001 2.00000
112 -7.9786 2.00000
113 -7.9104 2.00000
114 -7.8887 2.00000
115 -7.8718 2.00000
116 -7.8307 2.00000
117 -7.8153 2.00000
118 -7.7973 2.00000
119 -7.7569 2.00000
120 -7.7218 2.00000
121 -7.6958 2.00000
122 -7.6662 2.00000
123 -7.6551 2.00000
124 -7.6066 2.00000
125 -7.5847 2.00000
126 -7.5405 2.00000
127 -7.5172 2.00000
128 -7.4959 2.00000
129 -7.4649 2.00000
130 -7.4577 2.00000
131 -7.4019 2.00000
132 -7.3888 2.00000
133 -7.3453 2.00000
134 -7.3347 2.00000
135 -7.3259 2.00000
136 -7.2550 2.00000
137 -7.2071 2.00000
138 -7.1789 2.00000
139 -7.0207 2.00000
140 -6.9503 2.00000
141 -6.7523 2.00000
142 -6.3792 2.00000
143 -6.0650 2.00000
144 -5.8524 2.00000
145 -5.7296 2.00000
146 -5.7038 2.00000
147 -5.6516 2.00000
148 -5.5947 2.00000
149 -5.5198 2.00000
150 -5.4885 2.00000
151 -5.4461 2.00000
152 -5.4134 2.00000
153 -5.3822 2.00000
154 -5.3478 2.00000
155 -5.3283 2.00000
156 -5.2927 2.00000
157 -5.2858 2.00000
158 -5.2695 2.00000
159 -5.2416 2.00000
160 -5.2332 2.00000
161 -5.2255 2.00000
162 -5.1833 2.00000
163 -5.1490 2.00000
164 -5.1271 2.00000
165 -5.1095 2.00000
166 -5.1010 2.00000
167 -5.0866 2.00000
168 -5.0137 2.00000
169 -4.9919 2.00000
170 -4.9569 2.00000
171 -4.9251 2.00000
172 -4.9094 2.00000
173 -4.8868 2.00000
174 -4.8523 2.00000
175 -4.8258 2.00000
176 -4.8187 2.00000
177 -4.7925 2.00000
178 -4.7595 2.00000
179 -4.7108 2.00000
180 -4.7088 2.00000
181 -4.6754 2.00000
182 -4.6493 2.00000
183 -4.6447 2.00000
184 -4.6213 2.00000
185 -4.5863 2.00000
186 -4.5654 2.00000
187 -4.5585 2.00000
188 -4.5395 2.00000
189 -4.5363 2.00000
190 -4.5176 2.00000
191 -4.4979 2.00000
192 -4.4513 2.00000
193 -4.4291 2.00000
194 -4.4205 2.00000
195 -4.4006 2.00000
196 -4.3950 2.00000
197 -4.3525 2.00000
198 -4.3390 2.00000
199 -4.3209 2.00000
200 -4.2754 2.00000
201 -4.2502 2.00000
202 -4.2290 2.00000
203 -4.1941 2.00000
204 -4.1659 2.00000
205 -4.1454 2.00000
206 -4.1432 2.00000
207 -4.1112 2.00000
208 -4.0894 2.00000
209 -4.0833 2.00000
210 -4.0672 2.00000
211 -4.0477 2.00000
212 -4.0262 2.00000
213 -3.9870 2.00000
214 -3.9435 2.00000
215 -3.9063 2.00000
216 -3.8759 2.00000
217 -3.8688 2.00000
218 -3.8047 2.00000
219 -3.8017 2.00000
220 -3.7742 2.00000
221 -3.7728 2.00000
222 -3.7561 2.00000
223 -3.7382 2.00000
224 -3.6955 2.00000
225 -3.6725 2.00000
226 -3.6463 2.00000
227 -3.6268 2.00000
228 -3.6151 2.00000
229 -3.5988 2.00000
230 -3.5854 2.00000
231 -3.5600 2.00000
232 -3.5502 2.00000
233 -3.5376 2.00000
234 -3.5339 2.00000
235 -3.4843 2.00000
236 -3.4422 2.00000
237 -3.4187 2.00000
238 -3.4081 2.00000
239 -3.3968 2.00000
240 -3.3655 2.00000
241 -3.3602 2.00000
242 -3.3348 2.00000
243 -3.2931 2.00000
244 -3.2827 2.00000
245 -3.2679 2.00000
246 -3.2240 2.00000
247 -3.2086 2.00000
248 -3.1810 2.00000
249 -3.1600 2.00000
250 -3.1486 2.00000
251 -3.1232 2.00000
252 -3.1157 2.00000
253 -3.0830 2.00000
254 -3.0706 2.00000
255 -3.0494 2.00000
256 -3.0144 2.00001
257 -2.9921 2.00001
258 -2.9598 2.00003
259 -2.9560 2.00004
260 -2.9495 2.00004
261 -2.9373 2.00006
262 -2.9046 2.00016
263 -2.8801 2.00032
264 -2.8694 2.00042
265 -2.8501 2.00069
266 -2.8343 2.00102
267 -2.7676 2.00456
268 -2.7377 2.00820
269 -2.7091 2.01360
270 -2.6598 2.02867
271 -2.6561 2.03011
272 -2.5936 2.05783
273 -2.5527 2.07040
274 -2.5403 2.07079
275 -2.5072 2.05749
276 -2.4910 2.04054
277 -2.4534 1.96407
278 -2.4479 1.94803
279 -2.4047 1.76883
280 -2.3895 1.68372
281 2.6449 -0.00000
282 3.1226 0.00000
283 3.6685 0.00000
284 4.0432 0.00000
285 4.3836 0.00000
286 4.4085 0.00000
287 4.4754 0.00000
288 4.5699 0.00000
289 4.6323 0.00000
290 4.8487 0.00000
291 4.9439 0.00000
292 5.0572 0.00000
293 5.1182 0.00000
294 5.2984 0.00000
295 5.3033 0.00000
296 5.3833 0.00000
297 5.4116 0.00000
298 5.4482 0.00000
299 5.5221 0.00000
300 5.5473 0.00000
301 5.5980 0.00000
302 5.7091 0.00000
303 5.7747 0.00000
304 5.8385 0.00000
305 5.8505 0.00000
306 5.9450 0.00000
307 6.0132 0.00000
308 6.0859 0.00000
309 6.1540 0.00000
310 6.2203 0.00000
311 6.2468 0.00000
312 6.2839 0.00000
313 6.3426 0.00000
314 6.3668 0.00000
315 6.4123 0.00000
316 6.4543 0.00000
317 6.4681 0.00000
318 6.4956 0.00000
319 6.5521 0.00000
320 6.5618 0.00000
321 6.6077 0.00000
322 6.6148 0.00000
323 6.6469 0.00000
324 6.6804 0.00000
325 6.7006 0.00000
326 6.7504 0.00000
327 6.7865 0.00000
328 6.7985 0.00000
329 6.8626 0.00000
330 6.8809 0.00000
331 6.9144 0.00000
332 6.9305 0.00000
333 6.9395 0.00000
334 6.9973 0.00000
335 7.0309 0.00000
336 7.0453 0.00000
337 7.0816 0.00000
338 7.1000 0.00000
339 7.1929 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2019 2.00000
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------------------------ 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 57497.00058 57415.46413-68882.56277 16.81514 305.61116 -158.09798
Hartree 67586.29085 67189.72452-56742.33181 36.39754 298.99888 -44.13310
E(xc) -2611.06533 -2609.37300 -2610.82259 0.81380 -0.15681 -0.36838
Local ************************117734.24553 -28.98041 -607.09175 158.05733
n-local -803.43743 -795.59430 -779.67492 -8.94805 -0.69755 -4.42136
augment 336.92384 331.36969 328.89210 -0.39107 0.29139 3.21200
Kinetic 10556.54961 10467.19745 10427.41051 -8.43254 3.74003 48.16104
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.0845752 -25.9487118 -41.2467654 7.2744033 0.6953484 2.4095457
in kB -11.5847808 -18.6893426 -29.7076378 5.2393281 0.5008189 1.7354551
external PRESSURE = -19.9939204 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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length of vectors
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0.120E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.414E+01 0.161E-03 0.192E-03 0.278E-02
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0.465E+02 0.541E+02 -.955E+02 -.524E+02 -.588E+02 0.921E+02 0.587E+01 0.466E+01 0.329E+01 0.203E-03 0.196E-03 -.407E-03
0.501E+02 -.749E+02 -.149E+03 -.552E+02 0.812E+02 0.149E+03 0.519E+01 -.634E+01 0.156E+00 0.264E-04 0.115E-03 -.290E-03
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0.261E+02 -.326E+01 -.197E+03 -.302E+02 0.654E+00 0.203E+03 0.412E+01 0.268E+01 -.644E+01 0.117E-03 -.930E-04 -.450E-03
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-.167E+02 -.181E+02 -.196E+03 0.204E+02 0.184E+02 0.204E+03 -.342E+01 -.306E+00 -.788E+01 -.435E-03 0.663E-04 0.523E-03
0.489E+02 -.682E+02 -.204E+03 -.518E+02 0.724E+02 0.211E+03 0.277E+01 -.397E+01 -.713E+01 -.192E-03 -.137E-04 -.338E-03
-----------------------------------------------------------------------------------------------
-.980E+02 -.781E+02 0.558E+02 0.995E-12 -.639E-12 -.259E-11 0.980E+02 0.781E+02 -.557E+02 -.452E-02 -.129E-03 -.495E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.044275 0.023541 0.044248
3.59852 1.21201 7.19910 -0.068328 -0.054643 0.025822
2.94192 0.86516 14.26690 0.047574 0.073430 -0.051834
0.93550 3.87752 3.50982 -0.016587 -0.011156 0.085873
0.86725 3.72603 10.84013 -0.176827 0.302465 -0.700527
3.38170 3.61775 5.35951 0.015172 0.013780 0.070350
3.33749 3.38937 12.57068 -0.083272 -0.136393 0.079195
1.21249 6.15458 8.95201 -0.042167 -0.156163 0.088435
3.65594 6.08705 7.18763 0.020543 0.024002 0.115813
3.07866 5.78927 14.36892 0.076700 0.084730 0.104602
1.06302 8.73520 3.43736 0.017894 -0.009622 0.088761
0.81718 8.54004 10.86348 0.173576 0.014051 -0.084748
3.46113 8.49872 5.35635 -0.001373 -0.048363 0.093971
3.31886 8.20229 12.62169 -0.044621 -0.095263 -0.125088
6.04509 1.69179 9.06343 0.064581 -0.086071 -0.232967
8.42924 0.96791 7.22369 0.073988 -0.003097 -0.005975
7.88006 1.22168 14.48174 0.118604 -0.035526 -0.082810
5.77098 3.59982 3.48316 0.013981 0.022204 0.071537
5.80366 4.14238 10.80307 -0.188435 0.904253 -0.345105
8.20936 3.39079 5.37960 0.034747 -0.000476 0.100337
8.12554 3.45113 12.56140 -0.131826 0.079761 -0.093888
6.11699 6.61877 9.02632 -0.054924 -0.076281 0.112630
8.49158 5.89577 7.15046 -0.009046 0.031168 0.090322
7.92498 6.44668 15.32359 0.119408 0.172666 0.076431
5.84218 8.47711 3.46119 0.000290 0.011387 0.079537
5.70641 9.01642 10.85556 0.342261 -0.668649 0.487541
8.30775 8.28976 5.30811 0.003443 -0.013098 0.118430
8.13978 8.34637 12.78211 0.142518 0.124908 -0.060915
9.38693 3.80238 15.25009 -0.121511 0.015782 -0.035838
5.24176 2.20702 15.29322 -0.058494 -0.086917 -0.221137
5.81703 4.91211 16.84917 0.129488 0.005287 0.149054
0.65333 0.17188 2.42458 -0.010031 -0.011804 -0.031735
0.74994 0.30361 10.27605 -0.127920 0.037623 -0.134611
2.89341 2.36961 6.29161 -0.002545 0.040270 -0.019946
2.95646 1.81218 12.91943 0.047871 -0.015007 0.098313
1.46045 2.64167 2.52413 0.008872 0.008710 -0.041250
1.47769 2.71859 9.72552 -0.037907 -0.100671 -0.069209
4.03057 4.79419 6.27937 0.009643 -0.110214 -0.060565
3.41678 4.27639 13.93319 0.038154 -0.012520 0.017096
4.48867 3.03385 4.31613 0.056004 -0.022090 -0.049176
4.32554 3.67707 11.26406 -0.412604 -0.668862 1.167678
2.12600 4.26732 4.55778 -0.072656 0.019328 -0.052618
1.88920 3.95203 12.04153 -0.066743 -0.005419 -0.048321
2.56083 0.70821 8.35057 0.043590 0.000028 -0.030820
1.45562 0.70826 14.91851 0.027546 0.048504 -0.001586
0.09234 1.43359 7.87808 -0.024401 0.028588 -0.044818
8.73360 2.26929 15.43213 -0.025871 0.059744 -0.007497
0.45069 5.09392 2.57366 0.006319 -0.002671 -0.017926
0.64666 5.15975 10.10701 -0.244977 0.121525 -0.334363
2.96019 7.25541 6.28748 -0.024655 0.083806 -0.068993
3.61690 6.69879 13.12229 0.004674 -0.022820 0.000936
1.57142 7.45479 2.50207 0.002769 -0.011609 -0.032319
1.35941 7.60751 9.65855 -0.018386 0.094236 0.091292
4.06550 9.69238 6.28906 0.018517 -0.062702 -0.041890
3.64170 9.19569 13.86894 -0.007441 0.102001 0.089730
4.59993 7.91068 4.35144 0.058196 0.008099 -0.044220
4.24174 8.50351 11.33393 0.312272 0.211854 -0.337254
2.23129 9.13437 4.50555 -0.069010 0.022128 -0.053689
1.77136 8.46842 12.17932 0.095086 -0.027171 0.063072
2.65578 5.64968 8.40041 0.021665 0.020801 -0.052440
0.23574 6.28246 7.66394 0.010740 0.047069 -0.050358
9.00266 5.29304 15.90077 0.037436 -0.143012 -0.049582
5.39286 9.64919 2.45196 0.026047 -0.018705 -0.026763
5.56414 0.80571 10.34677 0.082572 -0.046880 0.254629
7.92117 1.92295 6.01240 -0.025063 0.062622 -0.026236
7.60119 1.97698 13.04661 -0.016699 -0.097694 0.064780
6.29447 2.33133 2.54012 -0.008585 -0.005253 -0.031202
6.37552 3.18754 9.61375 0.059185 -0.058034 0.200309
8.52188 4.35878 6.64657 -0.008568 -0.108046 -0.089194
8.93715 4.19471 13.73071 0.077895 0.050564 0.122545
9.45771 3.23266 4.35854 0.092165 -0.016440 -0.078535
9.17844 3.20512 11.41567 1.075287 -0.334827 -1.693092
6.93539 3.97313 4.56129 -0.069200 0.019938 -0.051281
6.83976 4.26560 12.05014 0.094307 -0.034982 0.085977
7.34988 0.97375 8.43341 -0.100467 0.029587 0.069275
6.46456 1.06284 15.31194 0.043634 -0.054319 -0.017265
4.90850 1.83569 7.92020 0.043233 0.016727 0.058327
3.79859 1.49423 15.52198 -0.067186 -0.087767 -0.038086
5.35614 4.78866 2.48025 0.012632 0.009599 -0.044866
5.68422 5.66589 10.26642 -0.212857 0.038250 -0.336430
8.00619 6.80270 5.89388 -0.016739 0.077914 -0.069188
8.04934 7.01644 13.76089 -0.025860 -0.107311 0.082253
6.33458 7.19421 2.52223 0.011757 0.003975 -0.028659
6.27448 8.11851 9.63065 -0.018886 0.126298 -0.046887
8.62408 9.22829 6.60010 0.004173 -0.071353 -0.058174
8.56732 9.54705 13.94333 -0.030996 0.101358 -0.006615
9.55504 8.15649 4.28762 0.093105 -0.005968 -0.072353
9.08290 8.09782 11.38952 -1.031679 0.288170 2.139787
7.03777 8.88650 4.49301 -0.084841 0.050312 -0.074910
6.71076 8.84499 12.16695 -0.090940 0.038151 -0.031706
7.51958 6.08489 8.43223 -0.003061 -0.013128 -0.027717
6.47031 5.76109 15.57975 -0.104139 -0.105690 0.062879
5.02470 6.66391 7.83341 -0.033392 0.017409 -0.082120
3.94223 5.90544 15.75662 0.090791 -0.108569 -0.315642
5.36834 3.41301 16.34377 0.124864 0.195019 0.133308
5.25522 2.70950 13.71385 -0.044409 0.009913 0.043672
8.17935 7.66741 16.40137 -0.068533 0.023257 -0.067798
1.16937 3.60874 15.76354 0.027633 -0.025744 0.010468
1.56897 6.33967 14.64250 -0.191471 -0.033151 0.068235
7.06728 4.54886 17.91923 0.002536 0.096289 -0.160980
4.77323 5.64174 17.93798 0.011148 -0.072561 -0.445188
0.96103 1.11568 2.52083 -0.000429 -0.002629 0.004696
1.90207 2.92574 1.70741 0.007140 -0.011967 0.017243
0.89076 5.98822 2.57460 -0.000146 -0.007114 0.009832
2.00258 7.70348 1.66802 0.001181 -0.010287 0.033026
5.72800 0.84158 2.53904 0.001721 -0.012411 -0.013006
6.67070 2.59686 1.68494 0.001601 -0.005885 0.021971
5.73064 5.71084 2.54542 0.006078 -0.005730 0.007125
6.72419 7.44694 1.66909 0.008023 -0.013689 0.029137
5.95026 2.26092 13.18472 0.074413 -0.001877 -0.062485
0.76975 0.15195 14.50248 -0.036559 -0.028498 -0.037398
7.54896 8.40947 16.35631 0.116005 -0.073742 0.028209
1.44778 2.66953 15.79248 0.018455 0.038227 0.003888
1.09335 5.99862 15.42607 0.021686 0.077862 -0.112894
7.83001 5.15406 17.89967 0.011778 -0.112428 -0.029564
5.17532 5.66619 18.81272 0.212713 -0.061345 0.460805
3.60490 6.36200 16.53587 -0.170341 0.223146 0.268868
-----------------------------------------------------------------------------------
total drift: -0.005578 -0.014940 0.055435
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4171779141 eV
energy without entropy= -846.5603457687 energy(sigma->0) = -846.46490053
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.629 0.979 0.496 2.104
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.532 2.154
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.477 2.016
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.994 0.508 2.134
11 0.627 0.983 0.505 2.115
12 0.621 0.985 0.519 2.124
13 0.619 0.974 0.508 2.102
14 0.627 0.996 0.525 2.148
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.618 0.944 0.469 2.031
18 0.629 0.982 0.501 2.112
19 0.623 0.989 0.521 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.935 0.460 2.014
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.503 2.085
27 0.617 0.981 0.519 2.116
28 0.598 0.884 0.425 1.907
29 0.622 0.952 0.471 2.045
30 0.623 0.971 0.493 2.086
31 0.609 0.914 0.445 1.968
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.238 2.968 0.006 4.211
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.008 0.006 4.252
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.220
42 1.234 2.991 0.005 4.230
43 1.239 3.004 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.992 0.006 4.236
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.983 0.007 4.231
56 1.235 2.990 0.006 4.231
57 1.232 3.005 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.952 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.953 0.006 4.200
77 1.231 3.005 0.005 4.241
78 1.242 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.965 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.943 0.005 4.181
87 1.229 3.008 0.004 4.242
88 1.238 2.951 0.005 4.194
89 1.233 2.993 0.005 4.232
90 1.229 2.983 0.004 4.217
91 1.231 3.009 0.005 4.245
92 1.239 2.973 0.006 4.218
93 1.230 3.008 0.005 4.243
94 1.240 2.990 0.010 4.240
95 1.227 3.001 0.004 4.233
96 1.246 2.979 0.011 4.235
97 1.244 2.949 0.011 4.204
98 1.246 2.957 0.011 4.214
99 1.243 2.964 0.010 4.218
100 1.246 2.939 0.010 4.196
101 1.248 2.948 0.011 4.208
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 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.159
116 0.157 0.006 0.000 0.164
117 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 108.13 239.27 16.08 363.48
total amount of memory used by VASP MPI-rank0 426135. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12069. 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): 1053.291
User time (sec): 846.000
System time (sec): 207.292
Elapsed time (sec): 1053.662
Maximum memory used (kb): 949668.
Average memory used (kb): N/A
Minor page faults: 312160
Major page faults: 0
Voluntary context switches: 24938