iterations/neb0_image07_iter80_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 03:34:19
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 70 1.61 74 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 1.61 78 1.63 96 1.66 76 1.67
31 0.597 0.504 0.719- 95 1.65 92 1.66 101 1.67 100 1.68
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 0.688 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- 3 1.63 14 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 0.672- 117 0.97 10 1.64
95 0.551 0.350 0.698- 30 1.61 31 1.65
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 1.68
101 0.490 0.579 0.766- 116 0.96 31 1.67
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 0.803 0.529 0.764- 100 0.97
116 0.531 0.582 0.803- 101 0.96
117 0.370 0.653 0.706- 94 0.97
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
0.301926990 0.088848410 0.609026500
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342514350 0.347888680 0.536564120
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.315981400 0.594131350 0.613307570
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.340603940 0.841729670 0.538727230
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.808691090 0.125345950 0.618134770
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833879260 0.354204430 0.536199990
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.813387210 0.661608100 0.654108340
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835326390 0.856578650 0.545613940
0.963332020 0.390220890 0.650942180
0.537891140 0.226493270 0.652764120
0.597057650 0.504120670 0.719348870
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303346740 0.186004600 0.551460050
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.350638020 0.438871410 0.594687540
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193846270 0.405614860 0.513976490
0.262802610 0.072679470 0.356440280
0.149407610 0.072666530 0.636811790
0.009476160 0.147120430 0.336272340
0.896324290 0.232791330 0.658705270
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.371126670 0.687534200 0.560130730
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373750180 0.943751600 0.591976550
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.181831230 0.869028300 0.519897720
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.923900670 0.543086100 0.678729610
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.780066620 0.202826110 0.556883550
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917174870 0.430413580 0.586089730
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701932560 0.437739870 0.514349420
0.754273190 0.099930330 0.359976310
0.663471360 0.109141210 0.653619450
0.503729170 0.188385610 0.338070050
0.389782690 0.153303300 0.662555970
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825956790 0.720025280 0.587379250
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.879098360 0.979687800 0.595184060
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688610950 0.907691790 0.519316520
0.771688900 0.624455430 0.359925960
0.663832150 0.591139220 0.664997930
0.515654500 0.683876040 0.334365410
0.404590890 0.605882700 0.672443300
0.550784280 0.350348800 0.697659430
0.539356820 0.278123340 0.585362410
0.839372190 0.786898220 0.700097300
0.119959220 0.370345410 0.672850420
0.161081190 0.650577960 0.625011330
0.725115630 0.466825680 0.764821110
0.489852290 0.579016820 0.765722170
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
0.610593820 0.231953470 0.562802790
0.079066220 0.015622630 0.619037570
0.774554300 0.862967990 0.698118470
0.148505500 0.273922540 0.674086750
0.112176270 0.615588140 0.658463420
0.803247680 0.528935000 0.764101960
0.531003030 0.581505270 0.802872710
0.370050890 0.652794450 0.705825150
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
0.30192699 0.08884841 0.60902650
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34251435 0.34788868 0.53656412
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31598140 0.59413135 0.61330757
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34060394 0.84172967 0.53872723
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.80869109 0.12534595 0.61813477
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83387926 0.35420443 0.53619999
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81338721 0.66160810 0.65410834
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83532639 0.85657865 0.54561394
0.96333202 0.39022089 0.65094218
0.53789114 0.22649327 0.65276412
0.59705765 0.50412067 0.71934887
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30334674 0.18600460 0.55146005
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35063802 0.43887141 0.59468754
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19384627 0.40561486 0.51397649
0.26280261 0.07267947 0.35644028
0.14940761 0.07266653 0.63681179
0.00947616 0.14712043 0.33627234
0.89632429 0.23279133 0.65870527
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37112667 0.68753420 0.56013073
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37375018 0.94375160 0.59197655
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18183123 0.86902830 0.51989772
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92390067 0.54308610 0.67872961
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78006662 0.20282611 0.55688355
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91717487 0.43041358 0.58608973
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70193256 0.43773987 0.51434942
0.75427319 0.09993033 0.35997631
0.66347136 0.10914121 0.65361945
0.50372917 0.18838561 0.33807005
0.38978269 0.15330330 0.66255597
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82595679 0.72002528 0.58737925
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.87909836 0.97968780 0.59518406
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68861095 0.90769179 0.51931652
0.77168890 0.62445543 0.35992596
0.66383215 0.59113922 0.66499793
0.51565450 0.68387604 0.33436541
0.40459089 0.60588270 0.67244330
0.55078428 0.35034880 0.69765943
0.53935682 0.27812334 0.58536241
0.83937219 0.78689822 0.70009730
0.11995922 0.37034541 0.67285042
0.16108119 0.65057796 0.62501133
0.72511563 0.46682568 0.76482111
0.48985229 0.57901682 0.76572217
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
0.61059382 0.23195347 0.56280279
0.07906622 0.01562263 0.61903757
0.77455430 0.86296799 0.69811847
0.14850550 0.27392254 0.67408675
0.11217627 0.61558814 0.65846342
0.80324768 0.52893500 0.76410196
0.53100303 0.58150527 0.80287271
0.37005089 0.65279445 0.70582515
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.94207321 0.86576734 14.26807795
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33756943 3.38993862 12.57045250
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.07902388 5.78940600 14.36837349
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.31895378 8.20208326 12.62112915
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.88014476 1.22141105 14.48146359
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12558635 3.45148131 12.56192178
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.92590526 6.44692104 15.32424087
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.13968765 8.34677647 12.78246879
9.38701547 3.80243722 15.25006509
5.24138339 2.20702290 15.29274892
5.81792080 4.91231313 16.85267513
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95590771 1.81248834 12.91942958
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.41672907 4.27650346 13.93214939
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88890009 3.95244099 12.04127674
2.56083273 0.70821201 8.35056882
1.45587556 0.70808592 14.91902284
0.09233874 1.43358855 7.87808077
8.73407071 2.26839321 15.43193628
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.61637703 6.69955326 13.12256350
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64194135 9.19621759 13.86863718
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77182169 8.46808984 12.17999742
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.00278378 5.29200475 15.90106011
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.60121877 1.97640252 13.04648961
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.93724543 4.19408766 13.73072265
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83985548 4.26547737 12.05001362
7.34987933 0.97375311 8.43340980
6.46507724 1.06350688 15.31278732
4.90849823 1.83568967 7.92019695
3.79816726 1.49383641 15.52214925
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04838727 7.01615674 13.76093311
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.56621573 9.54639142 13.94378170
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71004545 8.84483926 12.16638125
7.51958358 6.08489354 8.43223021
6.46859290 5.76024972 15.57935870
5.02470246 6.66390697 7.83340583
3.94246310 5.90391491 15.75378645
5.36701828 3.41391082 16.34454188
5.25566545 2.71012282 13.71368323
8.17911122 7.66778806 16.40165551
1.16892103 3.60876419 15.76332433
1.56962666 6.33943983 14.64256544
7.06575874 4.54889881 17.91798422
4.77327747 5.64212518 17.93909397
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
5.94982157 2.26022884 13.18516367
0.77044655 0.15223191 14.50261410
7.54750496 8.40903624 16.35529612
1.44708511 2.66918888 15.79228867
1.09308147 5.99848782 15.42627030
7.82710243 5.15411190 17.90113621
5.17426345 5.66637343 18.80944493
3.60589429 6.36103802 16.53584575
--------------------------------------------------------------------------------------------------------
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 426134. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12068. 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) : 0.4237924E+04 (-0.2386373E+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 = 46030.53387768
-Hartree energ DENC = -76136.61454183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07288609
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01782181
eigenvalues EBANDS = -1929.11073758
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.92357897 eV
energy without entropy = 4237.94140077 energy(sigma->0) = 4237.92951957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4666945E+04 (-0.4569094E+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 = 46030.53387768
-Hartree energ DENC = -76136.61454183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07288609
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01444483
eigenvalues EBANDS = -6596.08754323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.02096004 eV
energy without entropy = -429.03540487 energy(sigma->0) = -429.02577499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5137907E+03 (-0.5115875E+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 = 46030.53387768
-Hartree energ DENC = -76136.61454183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07288609
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.10608640
eigenvalues EBANDS = -7109.96988473
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.81165998 eV
energy without entropy = -942.91774638 energy(sigma->0) = -942.84702211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222911E+02 (-0.1218389E+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 = 46030.53387768
-Hartree energ DENC = -76136.61454183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07288609
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.11515621
eigenvalues EBANDS = -7122.20806443
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.04076986 eV
energy without entropy = -955.15592608 energy(sigma->0) = -955.07915527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4007252E+00 (-0.4001845E+00)
number of electron 560.0000068 magnetization
augmentation part 51.8940986 magnetization
Broyden mixing:
rms(total) = 0.81214E+01 rms(broyden)= 0.81158E+01
rms(prec ) = 0.84338E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -76136.61454183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07288609
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.11320430
eigenvalues EBANDS = -7122.60683769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.44149503 eV
energy without entropy = -955.55469934 energy(sigma->0) = -955.47922980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1079845E+03 (-0.4708088E+02)
number of electron 560.0000057 magnetization
augmentation part 42.2571170 magnetization
Broyden mixing:
rms(total) = 0.37628E+01 rms(broyden)= 0.37604E+01
rms(prec ) = 0.37966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
1.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -77461.52127360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.90676133
PAW double counting = 45872.01357807 -45475.37892197
entropy T*S EENTRO = 0.10282414
eigenvalues EBANDS = -5749.83104924
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.45703258 eV
energy without entropy = -847.55985672 energy(sigma->0) = -847.49130729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5857238E+00 (-0.1484611E+01)
number of electron 560.0000056 magnetization
augmentation part 41.5705550 magnetization
Broyden mixing:
rms(total) = 0.14768E+01 rms(broyden)= 0.14766E+01
rms(prec ) = 0.15058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
1.2420 1.3268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -77679.99301542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.04311939
PAW double counting = 65434.00457110 -65037.05537586
entropy T*S EENTRO = 0.08648248
eigenvalues EBANDS = -5542.20813910
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87130874 eV
energy without entropy = -846.95779121 energy(sigma->0) = -846.90013623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3425842E+00 (-0.9184676E-01)
number of electron 560.0000058 magnetization
augmentation part 41.7549807 magnetization
Broyden mixing:
rms(total) = 0.59920E+00 rms(broyden)= 0.59909E+00
rms(prec ) = 0.61913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
1.0758 1.0758 2.3507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -77789.25937595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.13875611
PAW double counting = 75852.61196000 -75455.67060357
entropy T*S EENTRO = 0.08931990
eigenvalues EBANDS = -5436.68982970
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52872453 eV
energy without entropy = -846.61804443 energy(sigma->0) = -846.55849783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) : 0.6538516E-01 (-0.7187072E-01)
number of electron 560.0000057 magnetization
augmentation part 41.7403639 magnetization
Broyden mixing:
rms(total) = 0.13681E+00 rms(broyden)= 0.13658E+00
rms(prec ) = 0.15188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3848
2.5306 1.1330 1.1330 0.7426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -77908.64648888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.12464617
PAW double counting = 82750.18913806 -82353.71299419
entropy T*S EENTRO = 0.05900325
eigenvalues EBANDS = -5321.72769245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46333937 eV
energy without entropy = -846.52234262 energy(sigma->0) = -846.48300712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.1993185E-01 (-0.1879294E-01)
number of electron 560.0000058 magnetization
augmentation part 41.6949864 magnetization
Broyden mixing:
rms(total) = 0.15187E+00 rms(broyden)= 0.15146E+00
rms(prec ) = 0.16786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
2.5262 1.1391 1.1391 0.7389 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -77942.38919937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34759813
PAW double counting = 83360.99010075 -82964.61315438
entropy T*S EENTRO = 0.09110988
eigenvalues EBANDS = -5289.12091120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44340752 eV
energy without entropy = -846.53451740 energy(sigma->0) = -846.47377748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) : 0.1586585E-01 (-0.2582001E-02)
number of electron 560.0000057 magnetization
augmentation part 41.6843424 magnetization
Broyden mixing:
rms(total) = 0.10921E+00 rms(broyden)= 0.10900E+00
rms(prec ) = 0.12136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1222
2.5583 1.2377 1.1101 0.7978 0.7978 0.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -77944.67852139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38363412
PAW double counting = 83271.63724750 -82875.25071641
entropy T*S EENTRO = 0.09915062
eigenvalues EBANDS = -5286.86938478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42754167 eV
energy without entropy = -846.52669229 energy(sigma->0) = -846.46059188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4308
total energy-change (2. order) :-0.2863251E-02 (-0.1600408E-01)
number of electron 560.0000059 magnetization
augmentation part 41.6868880 magnetization
Broyden mixing:
rms(total) = 0.12886E+00 rms(broyden)= 0.12830E+00
rms(prec ) = 0.15174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0542
2.5647 1.4523 1.0603 0.7202 0.7202 0.6768 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -77955.43775593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52589654
PAW double counting = 83018.33960367 -82621.89545594
entropy T*S EENTRO = 0.12164405
eigenvalues EBANDS = -5276.33538599
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43040492 eV
energy without entropy = -846.55204897 energy(sigma->0) = -846.47095294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) : 0.2091591E-01 (-0.4607196E-02)
number of electron 560.0000056 magnetization
augmentation part 41.6806696 magnetization
Broyden mixing:
rms(total) = 0.69797E-01 rms(broyden)= 0.69467E-01
rms(prec ) = 0.81783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0399
2.5680 1.7849 0.9683 0.9683 0.7144 0.7144 0.4082 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -77965.70499705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63747820
PAW double counting = 82803.18692719 -82406.71559190
entropy T*S EENTRO = 0.12678899
eigenvalues EBANDS = -5266.19114314
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40948902 eV
energy without entropy = -846.53627801 energy(sigma->0) = -846.45175201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3678
total energy-change (2. order) : 0.2197607E-02 (-0.5478931E-02)
number of electron 560.0000057 magnetization
augmentation part 41.6769620 magnetization
Broyden mixing:
rms(total) = 0.73682E-01 rms(broyden)= 0.73056E-01
rms(prec ) = 0.86841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9973
2.5745 1.8835 0.9965 0.9406 0.9406 0.5935 0.5935 0.2530 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -77975.28881118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73312041
PAW double counting = 82572.57306581 -82176.06586179
entropy T*S EENTRO = 0.12569241
eigenvalues EBANDS = -5256.73554575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40729141 eV
energy without entropy = -846.53298382 energy(sigma->0) = -846.44918888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3651
total energy-change (2. order) : 0.2031090E-02 (-0.2099659E-02)
number of electron 560.0000056 magnetization
augmentation part 41.6777579 magnetization
Broyden mixing:
rms(total) = 0.48247E-01 rms(broyden)= 0.47662E-01
rms(prec ) = 0.57795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9953
2.5272 2.3255 1.0347 1.0347 0.8298 0.6913 0.6913 0.4265 0.1958 0.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -77982.12278603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75492152
PAW double counting = 82505.62672797 -82109.09894351
entropy T*S EENTRO = 0.13505187
eigenvalues EBANDS = -5249.95128082
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40526032 eV
energy without entropy = -846.54031219 energy(sigma->0) = -846.45027761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.2722094E-02 (-0.7672593E-03)
number of electron 560.0000056 magnetization
augmentation part 41.6772855 magnetization
Broyden mixing:
rms(total) = 0.19269E-01 rms(broyden)= 0.19070E-01
rms(prec ) = 0.28045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0395
2.5678 2.5678 1.0713 1.0713 1.0625 1.0625 0.6131 0.6131 0.4129 0.1960
0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -77991.14632344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80713130
PAW double counting = 82361.35471024 -81964.79741727
entropy T*S EENTRO = 0.13531242
eigenvalues EBANDS = -5241.00700015
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40253822 eV
energy without entropy = -846.53785065 energy(sigma->0) = -846.44764237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1573575E-02 (-0.8816024E-03)
number of electron 560.0000056 magnetization
augmentation part 41.6773522 magnetization
Broyden mixing:
rms(total) = 0.47373E-01 rms(broyden)= 0.47178E-01
rms(prec ) = 0.57198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0468
2.6194 2.6194 1.4381 1.0942 0.8668 0.8668 0.8645 0.8645 0.4668 0.4668
0.1971 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -78003.03071598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86872743
PAW double counting = 82311.20496816 -81914.62815153
entropy T*S EENTRO = 0.13698414
eigenvalues EBANDS = -5229.20697269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40411180 eV
energy without entropy = -846.54109594 energy(sigma->0) = -846.44977318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.6422053E-04 (-0.9687257E-03)
number of electron 560.0000056 magnetization
augmentation part 41.6783853 magnetization
Broyden mixing:
rms(total) = 0.16720E-01 rms(broyden)= 0.16229E-01
rms(prec ) = 0.20800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0705
2.9354 2.6127 1.5966 1.1102 1.0439 1.0439 0.8100 0.7448 0.7448 0.4396
0.4396 0.1972 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -78012.38426416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88952298
PAW double counting = 82318.36740858 -81921.77894952
entropy T*S EENTRO = 0.14260488
eigenvalues EBANDS = -5219.89141902
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40404758 eV
energy without entropy = -846.54665246 energy(sigma->0) = -846.45158254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3036621E-02 (-0.2231068E-03)
number of electron 560.0000056 magnetization
augmentation part 41.6786552 magnetization
Broyden mixing:
rms(total) = 0.16538E-01 rms(broyden)= 0.16496E-01
rms(prec ) = 0.20041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1031
3.3292 2.5779 1.6883 1.2264 1.2264 1.1100 0.8877 0.7700 0.7700 0.5184
0.5184 0.4262 0.1972 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -78019.51242403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91582104
PAW double counting = 82320.49521158 -81923.90258267
entropy T*S EENTRO = 0.14384645
eigenvalues EBANDS = -5212.79800524
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40708420 eV
energy without entropy = -846.55093065 energy(sigma->0) = -846.45503302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2328926E-02 (-0.8568125E-04)
number of electron 560.0000056 magnetization
augmentation part 41.6780512 magnetization
Broyden mixing:
rms(total) = 0.99498E-02 rms(broyden)= 0.99364E-02
rms(prec ) = 0.11955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1440
3.6101 2.5519 2.1125 1.3074 1.3074 1.1218 0.9395 0.8300 0.8300 0.6013
0.6013 0.5108 0.4411 0.1972 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -78024.97731299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93613685
PAW double counting = 82335.43576534 -81938.84244549
entropy T*S EENTRO = 0.14444384
eigenvalues EBANDS = -5207.35704935
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40941313 eV
energy without entropy = -846.55385696 energy(sigma->0) = -846.45756107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2293219E-02 (-0.7247643E-04)
number of electron 560.0000056 magnetization
augmentation part 41.6778701 magnetization
Broyden mixing:
rms(total) = 0.47208E-02 rms(broyden)= 0.46548E-02
rms(prec ) = 0.58993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1990
4.3246 2.5833 2.3464 1.3659 1.3659 0.8324 0.8324 0.9496 0.9496 0.9894
0.7561 0.5310 0.5310 0.4327 0.1972 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -78028.48323922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94346971
PAW double counting = 82362.55426871 -81965.96424687
entropy T*S EENTRO = 0.14399600
eigenvalues EBANDS = -5203.85700333
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41170634 eV
energy without entropy = -846.55570234 energy(sigma->0) = -846.45970501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1585245E-02 (-0.1871962E-04)
number of electron 560.0000056 magnetization
augmentation part 41.6778376 magnetization
Broyden mixing:
rms(total) = 0.34049E-02 rms(broyden)= 0.33940E-02
rms(prec ) = 0.41495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
4.8063 2.6623 2.3068 1.5002 1.5002 0.8896 0.8896 1.0800 1.0800 0.9831
0.7712 0.7712 0.5171 0.5171 0.4319 0.1972 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -78031.21721915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94748659
PAW double counting = 82368.99272177 -81972.40364720
entropy T*S EENTRO = 0.14423528
eigenvalues EBANDS = -5201.12791755
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41329159 eV
energy without entropy = -846.55752687 energy(sigma->0) = -846.46137002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.9252459E-03 (-0.1054048E-04)
number of electron 560.0000056 magnetization
augmentation part 41.6776546 magnetization
Broyden mixing:
rms(total) = 0.22853E-02 rms(broyden)= 0.22797E-02
rms(prec ) = 0.27451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
5.6105 2.7224 2.2946 2.1594 1.1428 1.1428 0.8954 0.8954 0.8979 0.8979
0.9546 0.8978 0.6868 0.5278 0.5278 0.4328 0.1972 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -78032.53617014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94813116
PAW double counting = 82368.30982496 -81971.72203360
entropy T*S EENTRO = 0.14446083
eigenvalues EBANDS = -5199.80947872
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41421684 eV
energy without entropy = -846.55867767 energy(sigma->0) = -846.46237045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) :-0.5624629E-03 (-0.4104827E-05)
number of electron 560.0000056 magnetization
augmentation part 41.6776193 magnetization
Broyden mixing:
rms(total) = 0.23792E-02 rms(broyden)= 0.23696E-02
rms(prec ) = 0.29022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3478
6.3993 2.7738 2.2943 2.2943 1.3617 1.3617 1.0286 1.0286 1.0409 1.0409
0.8362 0.8362 0.7169 0.7169 0.5257 0.5257 0.4326 0.1972 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -78033.40615025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94844421
PAW double counting = 82368.69732971 -81972.10996943
entropy T*S EENTRO = 0.14445657
eigenvalues EBANDS = -5198.93993878
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41477930 eV
energy without entropy = -846.55923587 energy(sigma->0) = -846.46293149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.3355742E-03 (-0.5018173E-05)
number of electron 560.0000056 magnetization
augmentation part 41.6775281 magnetization
Broyden mixing:
rms(total) = 0.10612E-02 rms(broyden)= 0.10398E-02
rms(prec ) = 0.12980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
6.9677 3.0305 2.5259 1.8150 1.8150 1.5114 1.0193 1.0193 0.9705 0.9705
0.9012 0.9012 0.7618 0.7618 0.6773 0.5279 0.5279 0.4326 0.1972 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -78033.93762791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94919529
PAW double counting = 82368.18415648 -81971.59689448
entropy T*S EENTRO = 0.14429570
eigenvalues EBANDS = -5198.40928862
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41511487 eV
energy without entropy = -846.55941057 energy(sigma->0) = -846.46321344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1493563E-03 (-0.1775809E-05)
number of electron 560.0000056 magnetization
augmentation part 41.6775880 magnetization
Broyden mixing:
rms(total) = 0.10216E-02 rms(broyden)= 0.10195E-02
rms(prec ) = 0.11734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3976
7.3767 3.2580 2.5154 1.9003 1.9003 1.5980 1.0260 1.0260 1.0527 1.0527
0.9202 0.9202 0.7977 0.7977 0.6634 0.6634 0.5275 0.5275 0.4326 0.1972
0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -78034.06108951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94871135
PAW double counting = 82368.59604554 -81972.00890299
entropy T*S EENTRO = 0.14422299
eigenvalues EBANDS = -5198.28530029
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41526423 eV
energy without entropy = -846.55948722 energy(sigma->0) = -846.46333856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.6853422E-04 (-0.5658593E-06)
number of electron 560.0000056 magnetization
augmentation part 41.6775762 magnetization
Broyden mixing:
rms(total) = 0.76201E-03 rms(broyden)= 0.76118E-03
rms(prec ) = 0.90863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4360
7.6386 3.2690 2.5989 2.3569 2.3569 1.1364 1.1364 1.2723 1.0497 1.0497
1.0408 0.9103 0.9103 0.8256 0.8256 0.6658 0.6658 0.5280 0.5280 0.4326
0.1972 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -78034.18537745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94918173
PAW double counting = 82368.23220407 -81971.64515657
entropy T*S EENTRO = 0.14422561
eigenvalues EBANDS = -5198.16145882
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41533276 eV
energy without entropy = -846.55955837 energy(sigma->0) = -846.46340797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3493464E-04 (-0.7166948E-06)
number of electron 560.0000056 magnetization
augmentation part 41.6775691 magnetization
Broyden mixing:
rms(total) = 0.44722E-03 rms(broyden)= 0.43857E-03
rms(prec ) = 0.51281E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
8.0406 3.9854 2.6731 2.3739 2.3739 1.3549 1.0540 1.0540 1.1860 1.1860
0.9900 0.9900 0.8626 0.8626 0.8614 0.7946 0.7946 0.6276 0.5280 0.5280
0.4326 0.1972 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -78034.22203975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94966705
PAW double counting = 82367.71247252 -81971.12529628
entropy T*S EENTRO = 0.14425236
eigenvalues EBANDS = -5198.12547229
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41536770 eV
energy without entropy = -846.55962006 energy(sigma->0) = -846.46345182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1387367E-04 (-0.1976480E-06)
number of electron 560.0000056 magnetization
augmentation part 41.6775674 magnetization
Broyden mixing:
rms(total) = 0.33434E-03 rms(broyden)= 0.33421E-03
rms(prec ) = 0.36662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4584
8.0522 4.0324 2.7605 2.3543 2.3543 1.4114 1.4114 1.0999 1.0999 1.1332
1.0245 0.9717 0.9717 0.8640 0.8640 0.1972 0.1972 0.7392 0.7392 0.4326
0.5282 0.5282 0.6175 0.6175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -78034.23149666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94957262
PAW double counting = 82367.32259131 -81970.73529790
entropy T*S EENTRO = 0.14421268
eigenvalues EBANDS = -5198.11601230
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41538157 eV
energy without entropy = -846.55959425 energy(sigma->0) = -846.46345246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1862878E-05 (-0.1075997E-06)
number of electron 560.0000056 magnetization
augmentation part 41.6775674 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46030.53387768
-Hartree energ DENC = -78034.22673716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94949184
PAW double counting = 82367.38387821 -81970.79653461
entropy T*S EENTRO = 0.14420275
eigenvalues EBANDS = -5198.12073314
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41538343 eV
energy without entropy = -846.55958619 energy(sigma->0) = -846.46345102
--------------------------------------------------------------------------------------------------------
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 -90.0956 2 -90.1166 3 -90.1710 4 -89.9151 5 -89.9464
6 -90.1056 7 -90.2443 8 -90.0489 9 -90.0659 10 -89.6985
11 -89.9148 12 -90.2210 13 -90.1032 14 -90.0772 15 -90.2312
16 -90.0776 17 -91.0149 18 -89.9184 19 -90.1928 20 -90.0724
21 -90.2734 22 -90.0143 23 -89.9964 24 -90.5354 25 -89.9198
26 -90.3527 27 -90.0849 28 -91.1098 29 -90.6684 30 -90.4786
31 -90.3224 32 -75.4688 33 -76.0806 34 -75.9895 35 -75.9963
36 -76.4602 37 -75.9476 38 -75.9810 39 -75.6153 40 -75.9852
41 -76.1475 42 -76.0054 43 -75.6986 44 -75.9796 45 -76.2361
46 -75.9564 47 -76.5219 48 -75.4511 49 -75.9379 50 -75.9416
51 -75.9122 52 -76.4470 53 -76.0748 54 -76.0007 55 -76.1401
56 -75.9917 57 -76.1187 58 -76.0013 59 -76.1734 60 -75.9394
61 -75.9074 62 -76.3902 63 -75.4572 64 -76.2809 65 -75.9497
66 -76.7339 67 -76.4917 68 -76.2114 69 -75.9446 70 -76.4251
71 -76.0034 72 -76.2173 73 -75.9969 74 -76.3334 75 -76.0242
76 -76.5567 77 -76.0729 78 -76.2152 79 -75.4540 80 -75.8761
81 -75.9286 82 -76.4009 83 -76.4972 84 -75.9983 85 -75.9816
86 -76.7046 87 -76.0140 88 -76.3202 89 -76.0100 90 -76.2810
91 -75.9468 92 -75.9746 93 -75.9624 94 -76.0220 95 -76.2883
96 -76.3163 97 -76.1472 98 -76.2402 99 -75.7344 100 -75.7114
101 -76.0548 102 -38.9471 103 -40.6886 104 -38.9605 105 -40.6685
106 -38.9291 107 -40.7136 108 -38.9465 109 -40.7212 110 -40.2898
111 -40.2324 112 -40.4106 113 -40.1049 114 -39.8557 115 -39.9874
116 -40.4112 117 -40.1545
E-fermi : -2.3011 XC(G=0): -6.1296 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2206 2.00000
2 -21.6909 2.00000
3 -21.6549 2.00000
4 -21.5366 2.00000
5 -21.5077 2.00000
6 -21.3974 2.00000
7 -21.3829 2.00000
8 -21.3412 2.00000
9 -21.3083 2.00000
10 -21.2838 2.00000
11 -21.2729 2.00000
12 -21.2535 2.00000
13 -21.2108 2.00000
14 -21.1004 2.00000
15 -21.0851 2.00000
16 -20.9724 2.00000
17 -20.9465 2.00000
18 -20.9222 2.00000
19 -20.8666 2.00000
20 -20.8196 2.00000
21 -20.7722 2.00000
22 -20.7642 2.00000
23 -20.7427 2.00000
24 -20.7024 2.00000
25 -20.6172 2.00000
26 -20.5425 2.00000
27 -20.4721 2.00000
28 -20.4204 2.00000
29 -20.3696 2.00000
30 -20.3300 2.00000
31 -20.3031 2.00000
32 -20.2767 2.00000
33 -20.2698 2.00000
34 -20.2165 2.00000
35 -20.1927 2.00000
36 -20.1221 2.00000
37 -20.1115 2.00000
38 -20.0823 2.00000
39 -20.0526 2.00000
40 -20.0485 2.00000
41 -20.0357 2.00000
42 -19.9700 2.00000
43 -19.9515 2.00000
44 -19.9122 2.00000
45 -19.8958 2.00000
46 -19.8425 2.00000
47 -19.8388 2.00000
48 -19.8093 2.00000
49 -19.7650 2.00000
50 -19.7461 2.00000
51 -19.7356 2.00000
52 -19.7297 2.00000
53 -19.7077 2.00000
54 -19.6851 2.00000
55 -19.6707 2.00000
56 -19.6677 2.00000
57 -19.6641 2.00000
58 -19.6558 2.00000
59 -19.6372 2.00000
60 -19.6331 2.00000
61 -19.6282 2.00000
62 -19.6166 2.00000
63 -19.6134 2.00000
64 -19.5990 2.00000
65 -19.5823 2.00000
66 -19.5674 2.00000
67 -19.5589 2.00000
68 -19.5483 2.00000
69 -19.5393 2.00000
70 -19.4040 2.00000
71 -11.5381 2.00000
72 -11.1149 2.00000
73 -11.0361 2.00000
74 -10.8006 2.00000
75 -10.7641 2.00000
76 -10.7261 2.00000
77 -10.7114 2.00000
78 -10.6739 2.00000
79 -10.6251 2.00000
80 -10.5578 2.00000
81 -10.3541 2.00000
82 -9.9607 2.00000
83 -9.9450 2.00000
84 -9.9261 2.00000
85 -9.7980 2.00000
86 -9.7776 2.00000
87 -9.7487 2.00000
88 -9.7385 2.00000
89 -9.6851 2.00000
90 -9.6001 2.00000
91 -9.5566 2.00000
92 -9.2970 2.00000
93 -9.0328 2.00000
94 -8.8999 2.00000
95 -8.8846 2.00000
96 -8.7912 2.00000
97 -8.7479 2.00000
98 -8.7387 2.00000
99 -8.6983 2.00000
100 -8.6365 2.00000
101 -8.5654 2.00000
102 -8.5097 2.00000
103 -8.4583 2.00000
104 -8.3424 2.00000
105 -8.2860 2.00000
106 -8.2628 2.00000
107 -8.1787 2.00000
108 -8.1231 2.00000
109 -8.0205 2.00000
110 -8.0095 2.00000
111 -8.0036 2.00000
112 -7.9802 2.00000
113 -7.9104 2.00000
114 -7.8894 2.00000
115 -7.8733 2.00000
116 -7.8317 2.00000
117 -7.8167 2.00000
118 -7.7987 2.00000
119 -7.7575 2.00000
120 -7.7227 2.00000
121 -7.6957 2.00000
122 -7.6662 2.00000
123 -7.6560 2.00000
124 -7.6076 2.00000
125 -7.5836 2.00000
126 -7.5408 2.00000
127 -7.5176 2.00000
128 -7.4921 2.00000
129 -7.4652 2.00000
130 -7.4553 2.00000
131 -7.4029 2.00000
132 -7.3874 2.00000
133 -7.3442 2.00000
134 -7.3361 2.00000
135 -7.3271 2.00000
136 -7.2550 2.00000
137 -7.2073 2.00000
138 -7.1803 2.00000
139 -7.0212 2.00000
140 -6.9503 2.00000
141 -6.7514 2.00000
142 -6.3780 2.00000
143 -6.0622 2.00000
144 -5.8496 2.00000
145 -5.7311 2.00000
146 -5.7003 2.00000
147 -5.6532 2.00000
148 -5.5932 2.00000
149 -5.5198 2.00000
150 -5.4887 2.00000
151 -5.4460 2.00000
152 -5.4144 2.00000
153 -5.3827 2.00000
154 -5.3482 2.00000
155 -5.3294 2.00000
156 -5.2918 2.00000
157 -5.2854 2.00000
158 -5.2705 2.00000
159 -5.2427 2.00000
160 -5.2331 2.00000
161 -5.2258 2.00000
162 -5.1810 2.00000
163 -5.1491 2.00000
164 -5.1274 2.00000
165 -5.1089 2.00000
166 -5.1024 2.00000
167 -5.0859 2.00000
168 -5.0125 2.00000
169 -4.9925 2.00000
170 -4.9582 2.00000
171 -4.9244 2.00000
172 -4.9099 2.00000
173 -4.8871 2.00000
174 -4.8531 2.00000
175 -4.8266 2.00000
176 -4.8192 2.00000
177 -4.7923 2.00000
178 -4.7607 2.00000
179 -4.7114 2.00000
180 -4.7075 2.00000
181 -4.6763 2.00000
182 -4.6501 2.00000
183 -4.6456 2.00000
184 -4.6219 2.00000
185 -4.5874 2.00000
186 -4.5648 2.00000
187 -4.5595 2.00000
188 -4.5388 2.00000
189 -4.5375 2.00000
190 -4.5188 2.00000
191 -4.4969 2.00000
192 -4.4517 2.00000
193 -4.4298 2.00000
194 -4.4196 2.00000
195 -4.3998 2.00000
196 -4.3947 2.00000
197 -4.3499 2.00000
198 -4.3384 2.00000
199 -4.3220 2.00000
200 -4.2751 2.00000
201 -4.2498 2.00000
202 -4.2283 2.00000
203 -4.1940 2.00000
204 -4.1661 2.00000
205 -4.1452 2.00000
206 -4.1435 2.00000
207 -4.1122 2.00000
208 -4.0894 2.00000
209 -4.0825 2.00000
210 -4.0671 2.00000
211 -4.0487 2.00000
212 -4.0272 2.00000
213 -3.9859 2.00000
214 -3.9440 2.00000
215 -3.9055 2.00000
216 -3.8767 2.00000
217 -3.8694 2.00000
218 -3.8058 2.00000
219 -3.8012 2.00000
220 -3.7751 2.00000
221 -3.7732 2.00000
222 -3.7569 2.00000
223 -3.7366 2.00000
224 -3.6956 2.00000
225 -3.6730 2.00000
226 -3.6459 2.00000
227 -3.6280 2.00000
228 -3.6151 2.00000
229 -3.5993 2.00000
230 -3.5862 2.00000
231 -3.5608 2.00000
232 -3.5514 2.00000
233 -3.5381 2.00000
234 -3.5308 2.00000
235 -3.4852 2.00000
236 -3.4426 2.00000
237 -3.4190 2.00000
238 -3.4088 2.00000
239 -3.3971 2.00000
240 -3.3665 2.00000
241 -3.3615 2.00000
242 -3.3354 2.00000
243 -3.2943 2.00000
244 -3.2834 2.00000
245 -3.2681 2.00000
246 -3.2246 2.00000
247 -3.2092 2.00000
248 -3.1819 2.00000
249 -3.1610 2.00000
250 -3.1496 2.00000
251 -3.1245 2.00000
252 -3.1141 2.00000
253 -3.0832 2.00000
254 -3.0704 2.00000
255 -3.0472 2.00000
256 -3.0148 2.00001
257 -2.9934 2.00001
258 -2.9606 2.00003
259 -2.9574 2.00004
260 -2.9498 2.00004
261 -2.9384 2.00006
262 -2.9043 2.00017
263 -2.8813 2.00032
264 -2.8687 2.00045
265 -2.8510 2.00071
266 -2.8289 2.00122
267 -2.7666 2.00483
268 -2.7386 2.00833
269 -2.7080 2.01427
270 -2.6608 2.02899
271 -2.6563 2.03075
272 -2.5922 2.05918
273 -2.5508 2.07075
274 -2.5416 2.07076
275 -2.5075 2.05630
276 -2.4915 2.03885
277 -2.4558 1.96600
278 -2.4501 1.94927
279 -2.4057 1.76526
280 -2.3911 1.68288
281 2.6468 -0.00000
282 3.1220 0.00000
283 3.6707 0.00000
284 4.0473 0.00000
285 4.3830 0.00000
286 4.4080 0.00000
287 4.4762 0.00000
288 4.5711 0.00000
289 4.6341 0.00000
290 4.8506 0.00000
291 4.9443 0.00000
292 5.0665 0.00000
293 5.1179 0.00000
294 5.2989 0.00000
295 5.3039 0.00000
296 5.3845 0.00000
297 5.4122 0.00000
298 5.4485 0.00000
299 5.5247 0.00000
300 5.5477 0.00000
301 5.5994 0.00000
302 5.7122 0.00000
303 5.7745 0.00000
304 5.8423 0.00000
305 5.8532 0.00000
306 5.9465 0.00000
307 6.0143 0.00000
308 6.0871 0.00000
309 6.1575 0.00000
310 6.2227 0.00000
311 6.2508 0.00000
312 6.2835 0.00000
313 6.3432 0.00000
314 6.3703 0.00000
315 6.4136 0.00000
316 6.4545 0.00000
317 6.4710 0.00000
318 6.4960 0.00000
319 6.5520 0.00000
320 6.5627 0.00000
321 6.6092 0.00000
322 6.6170 0.00000
323 6.6489 0.00000
324 6.6811 0.00000
325 6.7005 0.00000
326 6.7520 0.00000
327 6.7870 0.00000
328 6.7988 0.00000
329 6.8637 0.00000
330 6.8820 0.00000
331 6.9143 0.00000
332 6.9308 0.00000
333 6.9410 0.00000
334 6.9973 0.00000
335 7.0306 0.00000
336 7.0449 0.00000
337 7.0831 0.00000
338 7.1015 0.00000
339 7.1934 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2009 2.00000
2 -21.7529 2.00000
3 -21.5975 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 57496.42922 57413.93409-68880.01803 16.40453 306.13720 -156.03638
Hartree 67585.80115 67189.39315-56741.08416 36.38457 299.06771 -43.71863
E(xc) -2611.09656 -2609.39733 -2610.85624 0.81623 -0.15749 -0.37280
Local ************************117730.66591 -28.53914 -607.66834 155.96394
n-local -803.42291 -795.68583 -779.58035 -8.99684 -0.65770 -4.32264
augment 336.92612 331.38142 328.88053 -0.39395 0.28984 3.19280
Kinetic 10556.73213 10467.41630 10427.41550 -8.44283 3.70519 47.99953
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.8918995 -26.0261492 -40.9796347 7.2325657 0.7164143 2.7058196
in kB -11.4460077 -18.7451163 -29.5152392 5.2091950 0.5159914 1.9488439
external PRESSURE = -19.9021211 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.151E+02 0.214E+03 -.902E+03 -.211E+02 -.237E+03 0.918E+03 0.609E+01 0.224E+02 -.159E+02 0.101E-03 -.500E-03 -.149E-02
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0.777E+02 0.125E+03 -.990E+03 -.905E+02 -.127E+03 0.102E+04 0.128E+02 0.233E+01 -.285E+02 -.229E-03 -.311E-03 -.778E-03
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0.487E+02 0.626E+02 -.184E+03 -.630E+02 -.760E+02 0.169E+03 0.133E+02 0.137E+02 0.172E+02 -.292E-03 0.215E-03 -.203E-02
0.120E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.414E+01 -.803E-03 0.807E-04 0.922E-04
0.252E+02 0.150E+02 -.390E+03 -.354E+02 -.857E+01 0.402E+03 0.102E+02 -.640E+01 -.120E+02 0.174E-04 0.124E-03 -.211E-02
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0.615E+02 -.119E+03 -.649E+03 -.797E+02 0.121E+03 0.631E+03 0.182E+02 -.232E+01 0.188E+02 0.230E-03 0.114E-02 -.310E-02
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0.541E+02 0.985E+02 -.912E+03 -.608E+02 -.102E+03 0.925E+03 0.682E+01 0.321E+01 -.131E+02 -.178E-02 -.207E-02 -.178E-02
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0.839E+02 -.155E+03 -.694E+03 -.964E+02 0.180E+03 0.669E+03 0.123E+02 -.246E+02 0.252E+02 -.283E-03 0.173E-03 -.125E-02
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-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.696E-04 0.235E-03 0.346E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.150E-03 -.348E-03 0.358E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 -.998E-04 -.624E-04 0.441E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.258E-03 -.482E-03 0.427E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.613E-04 0.154E-03 0.453E-03
-.311E+02 0.422E+02 -.299E+02 0.366E+02 -.457E+02 0.254E+02 -.549E+01 0.350E+01 0.444E+01 0.355E-04 -.697E-04 -.380E-03
0.465E+02 0.542E+02 -.954E+02 -.524E+02 -.589E+02 0.920E+02 0.588E+01 0.466E+01 0.330E+01 -.498E-04 0.588E-05 -.232E-03
0.502E+02 -.748E+02 -.149E+03 -.553E+02 0.811E+02 0.149E+03 0.519E+01 -.633E+01 0.166E+00 -.119E-04 0.211E-03 -.153E-03
-.259E+02 0.755E+02 -.160E+03 0.284E+02 -.832E+02 0.160E+03 -.248E+01 0.773E+01 -.356E+00 0.331E-05 -.672E-04 -.432E-04
0.261E+02 -.332E+01 -.197E+03 -.302E+02 0.729E+00 0.203E+03 0.412E+01 0.267E+01 -.643E+01 -.294E-04 -.200E-04 -.948E-04
-.794E+02 -.495E+02 -.151E+03 0.860E+02 0.544E+02 0.151E+03 -.660E+01 -.498E+01 -.832E-02 0.146E-02 0.958E-03 0.145E-03
-.170E+02 -.182E+02 -.196E+03 0.207E+02 0.184E+02 0.205E+03 -.348E+01 -.309E+00 -.800E+01 -.289E-03 0.173E-03 0.803E-03
0.487E+02 -.680E+02 -.204E+03 -.516E+02 0.721E+02 0.211E+03 0.273E+01 -.393E+01 -.708E+01 -.290E-03 0.216E-03 0.223E-04
-----------------------------------------------------------------------------------------------
-.976E+02 -.779E+02 0.564E+02 -.213E-13 -.398E-12 0.682E-12 0.976E+02 0.779E+02 -.563E+02 -.182E-02 -.184E-03 -.877E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.043952 0.023121 0.043940
3.59852 1.21201 7.19910 -0.067572 -0.054604 0.026240
2.94207 0.86577 14.26808 0.042405 0.044366 -0.104611
0.93550 3.87752 3.50982 -0.016502 -0.011220 0.085559
0.86725 3.72603 10.84013 -0.190007 0.299828 -0.708374
3.38170 3.61775 5.35951 0.015086 0.013815 0.070749
3.33757 3.38994 12.57045 -0.092084 -0.155691 0.064452
1.21249 6.15458 8.95201 -0.042016 -0.156382 0.088306
3.65594 6.08705 7.18763 0.021721 0.024432 0.115736
3.07902 5.78941 14.36837 0.060816 0.078981 0.090515
1.06302 8.73520 3.43736 0.018106 -0.009815 0.088512
0.81718 8.54004 10.86348 0.184729 0.012892 -0.065551
3.46113 8.49872 5.35635 -0.001424 -0.048267 0.094555
3.31895 8.20208 12.62113 -0.037959 -0.063503 -0.094660
6.04509 1.69179 9.06343 0.064233 -0.087125 -0.230935
8.42924 0.96791 7.22369 0.072939 -0.003122 -0.005107
7.88014 1.22141 14.48146 0.110404 -0.024751 -0.066588
5.77098 3.59982 3.48316 0.014122 0.021735 0.071565
5.80366 4.14238 10.80307 -0.184247 0.904338 -0.346283
8.20936 3.39079 5.37960 0.034654 -0.000797 0.100343
8.12559 3.45148 12.56192 -0.140564 0.049983 -0.118767
6.11699 6.61877 9.02632 -0.054974 -0.073590 0.114062
8.49158 5.89577 7.15046 -0.010422 0.031223 0.090768
7.92591 6.44692 15.32424 0.036395 0.125878 0.074143
5.84218 8.47711 3.46119 0.000382 0.010860 0.079491
5.70641 9.01642 10.85556 0.334685 -0.667841 0.477002
8.30775 8.28976 5.30811 0.003374 -0.013087 0.118717
8.13969 8.34678 12.78247 0.122998 0.106900 -0.074215
9.38702 3.80244 15.25007 -0.137658 -0.012174 -0.035465
5.24138 2.20702 15.29275 -0.041789 -0.039526 -0.162928
5.81792 4.91231 16.85268 0.089733 -0.015728 0.022708
0.65333 0.17188 2.42458 -0.010126 -0.011857 -0.031701
0.74994 0.30361 10.27605 -0.126952 0.036531 -0.133335
2.89341 2.36961 6.29161 -0.002659 0.040337 -0.020040
2.95591 1.81249 12.91943 0.051997 -0.011028 0.108807
1.46045 2.64167 2.52413 0.008768 0.008782 -0.041111
1.47769 2.71859 9.72552 -0.037301 -0.100267 -0.069110
4.03057 4.79419 6.27937 0.009443 -0.110381 -0.060591
3.41673 4.27650 13.93215 0.038668 -0.007172 0.024648
4.48867 3.03385 4.31613 0.055963 -0.022243 -0.049177
4.32554 3.67707 11.26406 -0.411318 -0.667130 1.162166
2.12600 4.26732 4.55778 -0.072769 0.019416 -0.052563
1.88890 3.95244 12.04128 -0.052321 -0.007086 -0.039507
2.56083 0.70821 8.35057 0.043219 0.000013 -0.030727
1.45588 0.70809 14.91902 0.029571 0.058890 0.008945
0.09234 1.43359 7.87808 -0.023956 0.028717 -0.044719
8.73407 2.26839 15.43194 -0.017381 0.074799 -0.010033
0.45069 5.09392 2.57366 0.006541 -0.002722 -0.017529
0.64666 5.15975 10.10701 -0.244902 0.122850 -0.336040
2.96019 7.25541 6.28748 -0.024796 0.083746 -0.069025
3.61638 6.69955 13.12256 0.015798 -0.038686 -0.009854
1.57142 7.45479 2.50207 0.002646 -0.011448 -0.032240
1.35941 7.60751 9.65855 -0.017905 0.094638 0.091897
4.06550 9.69238 6.28906 0.018332 -0.062795 -0.042000
3.64194 9.19622 13.86864 -0.013080 0.104970 0.082769
4.59993 7.91068 4.35144 0.058179 0.007942 -0.044269
4.24174 8.50351 11.33393 0.317137 0.212644 -0.350395
2.23129 9.13437 4.50555 -0.069123 0.022198 -0.053649
1.77182 8.46809 12.18000 0.058062 -0.021690 0.031708
2.65578 5.64968 8.40041 0.021238 0.020580 -0.052014
0.23574 6.28246 7.66394 0.011243 0.047225 -0.050332
9.00278 5.29200 15.90106 0.029538 -0.113610 -0.047880
5.39286 9.64919 2.45196 0.025826 -0.018783 -0.026918
5.56414 0.80571 10.34677 0.081779 -0.044980 0.252324
7.92117 1.92295 6.01240 -0.025128 0.062710 -0.026487
7.60122 1.97640 13.04649 -0.012680 -0.080718 0.055456
6.29447 2.33133 2.54012 -0.008688 -0.005225 -0.031007
6.37552 3.18754 9.61375 0.058103 -0.057831 0.200036
8.52188 4.35878 6.64657 -0.008391 -0.108187 -0.089010
8.93725 4.19409 13.73072 0.086439 0.064063 0.132569
9.45771 3.23266 4.35854 0.092077 -0.016542 -0.078392
9.17844 3.20512 11.41567 1.068133 -0.332504 -1.684485
6.93539 3.97313 4.56129 -0.069191 0.020135 -0.051104
6.83986 4.26548 12.05001 0.092598 -0.033482 0.087077
7.34988 0.97375 8.43341 -0.099893 0.029613 0.068455
6.46508 1.06351 15.31279 0.031610 -0.053256 -0.024887
4.90850 1.83569 7.92020 0.042661 0.016767 0.057616
3.79817 1.49384 15.52215 -0.041358 -0.069384 -0.020017
5.35614 4.78866 2.48025 0.012407 0.009449 -0.044881
5.68422 5.66589 10.26642 -0.213517 0.037065 -0.335996
8.00619 6.80270 5.89388 -0.016742 0.077817 -0.069312
8.04839 7.01616 13.76093 -0.017680 -0.099998 0.082067
6.33458 7.19421 2.52223 0.011669 0.004122 -0.028480
6.27448 8.11851 9.63065 -0.019533 0.124246 -0.050153
8.62408 9.22829 6.60010 0.004299 -0.071483 -0.058244
8.56622 9.54639 13.94378 -0.022082 0.101705 -0.007608
9.55504 8.15649 4.28762 0.093003 -0.006022 -0.072295
9.08290 8.09782 11.38952 -1.033738 0.291190 2.145593
7.03777 8.88650 4.49301 -0.084841 0.050508 -0.074780
6.71005 8.84484 12.16638 -0.059870 0.033061 -0.008768
7.51958 6.08489 8.43223 -0.002316 -0.013666 -0.028314
6.46859 5.76025 15.57936 -0.031919 -0.077289 0.081745
5.02470 6.66391 7.83341 -0.034179 0.016869 -0.082716
3.94246 5.90391 15.75379 0.067155 -0.040354 -0.161216
5.36702 3.41391 16.34454 0.120531 0.159832 0.108616
5.25567 2.71012 13.71368 -0.060035 0.010262 0.053310
8.17911 7.66779 16.40166 -0.071003 0.031810 -0.064724
1.16892 3.60876 15.76332 0.050240 -0.044061 0.015292
1.56963 6.33944 14.64257 -0.221625 -0.036943 0.085675
7.06576 4.54890 17.91798 0.032998 0.055183 -0.103145
4.77328 5.64213 17.93909 -0.098906 -0.069889 -0.652836
0.96103 1.11568 2.52083 -0.000449 -0.002555 0.004681
1.90207 2.92574 1.70741 0.007079 -0.012030 0.017237
0.89076 5.98822 2.57460 -0.000221 -0.007211 0.009792
2.00258 7.70348 1.66802 0.001135 -0.010352 0.033018
5.72800 0.84158 2.53904 0.001753 -0.012062 -0.012979
6.67070 2.59686 1.68494 0.001575 -0.005908 0.021882
5.73064 5.71084 2.54542 0.006161 -0.005310 0.007147
6.72419 7.44694 1.66909 0.007983 -0.013729 0.029062
5.94982 2.26023 13.18516 0.086496 -0.007800 -0.074256
0.77045 0.15223 14.50261 -0.047643 -0.038163 -0.043585
7.54750 8.40904 16.35530 0.122916 -0.079731 0.030506
1.44709 2.66919 15.79229 0.015542 0.050896 0.004137
1.09308 5.99849 15.42627 0.038223 0.084192 -0.133146
7.82710 5.15411 17.90114 0.052964 -0.085446 -0.025883
5.17426 5.66637 18.80944 0.300400 -0.047962 0.680601
3.60589 6.36104 16.53585 -0.129493 0.170072 0.174746
-----------------------------------------------------------------------------------
total drift: -0.000807 -0.012389 0.055374
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4153834347 eV
energy without entropy= -846.5595861851 energy(sigma->0) = -846.46345102
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.105
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.607 0.933 0.477 2.017
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.995 0.510 2.137
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.627 0.997 0.526 2.149
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.618 0.944 0.470 2.032
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 0.636 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 0.934 0.459 2.011
25 0.629 0.983 0.501 2.112
26 0.615 0.967 0.503 2.085
27 0.617 0.981 0.519 2.116
28 0.598 0.883 0.425 1.906
29 0.622 0.953 0.471 2.046
30 0.623 0.970 0.492 2.084
31 0.609 0.915 0.446 1.971
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 2.981 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 4.220
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
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 2.993 0.006 4.237
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 2.953 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 3.006 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 2.944 0.005 4.182
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 2.972 0.006 4.217
93 1.230 3.008 0.005 4.243
94 1.240 2.990 0.010 4.239
95 1.227 3.000 0.004 4.232
96 1.246 2.979 0.011 4.236
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 4.217
100 1.246 2.942 0.010 4.199
101 1.248 2.951 0.012 4.211
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 0.149 0.006 0.000 0.156
115 0.153 0.006 0.000 0.159
116 0.159 0.006 0.000 0.165
117 0.152 0.006 0.000 0.159
--------------------------------------------------
tot 108.13 239.27 16.08 363.49
total amount of memory used by VASP MPI-rank0 426134. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12068. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1094.173
User time (sec): 885.713
System time (sec): 208.460
Elapsed time (sec): 1094.570
Maximum memory used (kb): 949452.
Average memory used (kb): N/A
Minor page faults: 339837
Major page faults: 0
Voluntary context switches: 25247