iterations/neb0_image05_iter74_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 00:10:23
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 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.345 0.536- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.334 0.591 0.616- 39 1.61 51 1.63 94 1.63 99 1.64
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 0.539- 57 1.61 51 1.62 59 1.63 55 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.355 0.536- 72 1.58 74 1.60 70 1.62 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.659 0.652- 92 1.62 97 1.64 82 1.67 62 1.70
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.857 0.545- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.965 0.388 0.651- 70 1.62 98 1.62 62 1.67 47 1.67
30 0.538 0.225 0.651- 95 1.62 78 1.63 96 1.65 76 1.68
31 0.568 0.519 0.705- 95 1.66 92 1.67 100 1.70 94 1.72 101 2.07
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.300 0.185 0.551- 3 1.64 7 1.65
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.353 0.435 0.595- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.406 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.071 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.381 0.687 0.563- 14 1.62 10 1.63
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.62 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.61 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.862 0.520- 14 1.63 12 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.924 0.539 0.680- 29 1.67 24 1.70
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.783 0.203 0.557- 17 1.64 21 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.921 0.430 0.586- 21 1.62 29 1.62
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.58 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.437 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.664 0.108 0.653- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.390 0.151 0.662- 30 1.63 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.720 0.586- 28 1.65 24 1.67
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.881 0.980 0.595- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.69
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.670 0.583 0.654- 24 1.62 31 1.67
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.430 0.597 0.673- 10 1.63 31 1.72
95 0.551 0.351 0.695- 30 1.62 31 1.66
96 0.538 0.271 0.583- 110 0.99 30 1.65
97 0.835 0.783 0.700- 112 0.97 24 1.64
98 0.121 0.368 0.673- 113 0.98 29 1.62
99 0.181 0.650 0.631- 114 0.98 10 1.64
100 0.674 0.525 0.763- 115 0.98 31 1.70
101 0.440 0.580 0.771- 116 0.98 117 0.99 31 2.07
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.612 0.227 0.561- 96 0.99
111 0.078 0.014 0.619- 45 0.98
112 0.773 0.861 0.695- 97 0.97
113 0.149 0.272 0.674- 98 0.98
114 0.129 0.610 0.663- 99 0.98
115 0.772 0.528 0.754- 100 0.98
116 0.503 0.625 0.798- 101 0.98
117 0.383 0.644 0.749- 101 0.99
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)
0.125458640 0.129440610 0.386015120
0.371127790 0.123339160 0.307150860
0.301472730 0.087392330 0.608061140
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342851230 0.345073050 0.536061190
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.334347300 0.591248050 0.616176470
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343519520 0.838811790 0.538761340
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.810047060 0.124831920 0.617823760
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835896730 0.354616360 0.535991190
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.817259550 0.659178680 0.652416170
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838529750 0.857161320 0.545096010
0.964561620 0.388394390 0.650802990
0.537533940 0.224899790 0.650794880
0.567841890 0.518698150 0.705330080
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300351730 0.184994750 0.551115810
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.352876730 0.434781580 0.594833750
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195734860 0.406067590 0.513710640
0.264636230 0.071637870 0.356300840
0.149831860 0.070899630 0.636819610
0.011309780 0.146078830 0.336132900
0.896506340 0.232400740 0.658952920
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.381255990 0.687107470 0.562624650
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.373974630 0.943554530 0.591655780
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184715610 0.861877930 0.519547240
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.923598040 0.538601580 0.680139190
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.782728780 0.202778410 0.556808080
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921466370 0.430149560 0.586175220
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.704245440 0.437272310 0.514462550
0.756106810 0.098888730 0.359836870
0.664395160 0.108466940 0.653092090
0.505562790 0.187344010 0.337930610
0.389897340 0.151210050 0.661698290
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.835195040 0.719563900 0.586343430
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.880610530 0.979836690 0.595119380
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690533000 0.906701640 0.519233990
0.773522520 0.623413830 0.359786520
0.670096170 0.582751370 0.654441930
0.517488120 0.682834440 0.334225970
0.430008260 0.597309360 0.673453640
0.550553090 0.351125350 0.695205910
0.538151920 0.270855150 0.582848640
0.834570790 0.782799490 0.699647410
0.120888120 0.368077290 0.673303450
0.181079230 0.650119560 0.631394020
0.674091890 0.524748100 0.762855020
0.439883400 0.580045350 0.771305260
0.100458740 0.113454070 0.107461230
0.197031780 0.299209550 0.072740640
0.093246940 0.613493230 0.109756190
0.207345730 0.789519700 0.071059290
0.589663470 0.085324850 0.108238540
0.686406930 0.265457860 0.071781510
0.589933780 0.585027150 0.108510550
0.691895640 0.763191920 0.071104820
0.612443060 0.226893210 0.560702020
0.078218300 0.014469710 0.618901800
0.773257600 0.860953990 0.695193730
0.148806280 0.271608690 0.673877020
0.128896130 0.610105460 0.662795050
0.772374980 0.528233470 0.754211960
0.503018200 0.625194400 0.797717600
0.383048320 0.644041550 0.748558190
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)
0.12545864 0.12944061 0.38601512
0.37112779 0.12333916 0.30715086
0.30147273 0.08739233 0.60806114
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34285123 0.34507305 0.53606119
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33434730 0.59124805 0.61617647
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34351952 0.83881179 0.53876134
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81004706 0.12483192 0.61782376
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83589673 0.35461636 0.53599119
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81725955 0.65917868 0.65241617
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83852975 0.85716132 0.54509601
0.96456162 0.38839439 0.65080299
0.53753394 0.22489979 0.65079488
0.56784189 0.51869815 0.70533008
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30035173 0.18499475 0.55111581
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35287673 0.43478158 0.59483375
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19573486 0.40606759 0.51371064
0.26463623 0.07163787 0.35630084
0.14983186 0.07089963 0.63681961
0.01130978 0.14607883 0.33613290
0.89650634 0.23240074 0.65895292
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38125599 0.68710747 0.56262465
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37397463 0.94355453 0.59165578
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18471561 0.86187793 0.51954724
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92359804 0.53860158 0.68013919
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78272878 0.20277841 0.55680808
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92146637 0.43014956 0.58617522
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70424544 0.43727231 0.51446255
0.75610681 0.09888873 0.35983687
0.66439516 0.10846694 0.65309209
0.50556279 0.18734401 0.33793061
0.38989734 0.15121005 0.66169829
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83519504 0.71956390 0.58634343
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88061053 0.97983669 0.59511938
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69053300 0.90670164 0.51923399
0.77352252 0.62341383 0.35978652
0.67009617 0.58275137 0.65444193
0.51748812 0.68283444 0.33422597
0.43000826 0.59730936 0.67345364
0.55055309 0.35112535 0.69520591
0.53815192 0.27085515 0.58284864
0.83457079 0.78279949 0.69964741
0.12088812 0.36807729 0.67330345
0.18107923 0.65011956 0.63139402
0.67409189 0.52474810 0.76285502
0.43988340 0.58004535 0.77130526
0.10045874 0.11345407 0.10746123
0.19703178 0.29920955 0.07274064
0.09324694 0.61349323 0.10975619
0.20734573 0.78951970 0.07105929
0.58966347 0.08532485 0.10823854
0.68640693 0.26545786 0.07178151
0.58993378 0.58502715 0.10851055
0.69189564 0.76319192 0.07110482
0.61244306 0.22689321 0.56070202
0.07821830 0.01446971 0.61890180
0.77325760 0.86095399 0.69519373
0.14880628 0.27160869 0.67387702
0.12889613 0.61010546 0.66279505
0.77237498 0.52823347 0.75421196
0.50301820 0.62519440 0.79771760
0.38304832 0.64404155 0.74855819
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.93764675 0.85157883 14.24546181
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34085210 3.36250222 12.55867002
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.25798708 5.76131020 14.43558516
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34736413 8.17365050 12.62192827
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.89335777 1.21640217 14.47417735
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14524522 3.45549529 12.55703008
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.96363858 6.42324800 15.28459726
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17090221 8.35245419 12.77033489
9.39899708 3.78463922 15.24680419
5.23790272 2.19149552 15.24661419
5.53323309 5.05436076 16.52424741
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.92672337 1.80264804 12.91136484
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.43854378 4.23665085 13.93557475
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90730311 3.95685254 12.03504849
2.57870011 0.69806233 8.34730206
1.46000959 0.69086868 14.91920604
0.11020612 1.42343886 7.87481402
8.73584466 2.26458718 15.43773814
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.71508037 6.69539506 13.18099026
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64412847 9.19429728 13.86112228
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79992801 8.39841435 12.17178648
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.99983485 5.24830615 15.93408330
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.62715971 1.97593772 13.04472152
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97906318 4.19151496 13.73272548
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.86239293 4.26092132 12.05266399
7.36774671 0.96360343 8.43014304
6.47407905 1.05693657 15.30043250
4.92636561 1.82553998 7.91693019
3.79928445 1.47343911 15.50205579
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13840773 7.01166090 13.73666625
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.58095080 9.54784226 13.94226640
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.72877452 8.83519092 12.16444776
7.53745096 6.07474385 8.42896346
6.52963151 5.67851583 15.33205611
5.04256984 6.65375729 7.83013907
4.19013809 5.82037354 15.77745637
5.36476549 3.42147777 16.28706159
5.24392452 2.63929926 13.65479143
8.13232484 7.62784873 16.39111563
1.17797253 3.58666290 15.77393777
1.76449396 6.33497303 14.79209705
6.56856709 5.11331341 17.87192329
4.28636461 5.65214750 18.06989281
0.97890211 1.10553276 2.51756731
1.91994071 2.91559360 1.70414444
0.90862802 5.97807435 2.57133290
2.02044314 7.69333260 1.66475431
5.74586954 0.83143264 2.53577788
6.68856878 2.58670633 1.68167425
5.74850353 5.70069176 2.54215044
6.74205252 7.43678629 1.66582097
5.96784116 2.21092004 13.13594750
0.76218415 0.14099748 14.49943332
7.53486950 8.38941118 16.28677624
1.45001601 2.64664199 15.78737518
1.25600514 5.94506284 15.52775034
7.52626897 5.14727597 17.66943645
4.90157031 6.09209430 18.68867266
3.73254541 6.27574696 17.53698174
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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 1358 (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 : 2901
total energy-change (2. order) : 0.4227200E+04 (-0.2387607E+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 = 46177.08222051
-Hartree energ DENC = -76285.47383763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23533958
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00861175
eigenvalues EBANDS = -1937.71186022
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.20039039 eV
energy without entropy = 4227.19177864 energy(sigma->0) = 4227.19751981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4655735E+04 (-0.4559432E+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 = 46177.08222051
-Hartree energ DENC = -76285.47383763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23533958
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01974038
eigenvalues EBANDS = -6593.45800920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.53462996 eV
energy without entropy = -428.55437034 energy(sigma->0) = -428.54121009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139386E+03 (-0.5116849E+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 = 46177.08222051
-Hartree energ DENC = -76285.47383763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23533958
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05156307
eigenvalues EBANDS = -7107.42839605
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.47319412 eV
energy without entropy = -942.52475719 energy(sigma->0) = -942.49038181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1231268E+02 (-0.1226606E+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 = 46177.08222051
-Hartree energ DENC = -76285.47383763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23533958
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05351179
eigenvalues EBANDS = -7119.74302367
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.78587302 eV
energy without entropy = -954.83938481 energy(sigma->0) = -954.80371029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4054948E+00 (-0.4049636E+00)
number of electron 559.9999965 magnetization
augmentation part 51.8847631 magnetization
Broyden mixing:
rms(total) = 0.81120E+01 rms(broyden)= 0.81064E+01
rms(prec ) = 0.84241E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -76285.47383763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23533958
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05258126
eigenvalues EBANDS = -7120.14758793
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.19136781 eV
energy without entropy = -955.24394907 energy(sigma->0) = -955.20889490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079974E+03 (-0.4697424E+02)
number of electron 559.9999970 magnetization
augmentation part 42.2523461 magnetization
Broyden mixing:
rms(total) = 0.37471E+01 rms(broyden)= 0.37447E+01
rms(prec ) = 0.37805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -77603.59498984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.96903817
PAW double counting = 45836.20035579 -45439.52733876
entropy T*S EENTRO = 0.06663836
eigenvalues EBANDS = -5754.10711179
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19401656 eV
energy without entropy = -847.26065492 energy(sigma->0) = -847.21622935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.5209146E+00 (-0.1470784E+01)
number of electron 559.9999972 magnetization
augmentation part 41.5611230 magnetization
Broyden mixing:
rms(total) = 0.14639E+01 rms(broyden)= 0.14636E+01
rms(prec ) = 0.14942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
1.2745 1.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -77821.17892420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.10477322
PAW double counting = 65353.49898038 -64956.50195483
entropy T*S EENTRO = 0.09635267
eigenvalues EBANDS = -5547.49172070
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67310194 eV
energy without entropy = -846.76945461 energy(sigma->0) = -846.70521950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.3272872E+00 (-0.1712326E+00)
number of electron 559.9999969 magnetization
augmentation part 41.7847165 magnetization
Broyden mixing:
rms(total) = 0.61683E+00 rms(broyden)= 0.61669E+00
rms(prec ) = 0.63631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4593
1.0535 1.0535 2.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -77935.69990202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.97601600
PAW double counting = 75231.71150086 -74834.74112011
entropy T*S EENTRO = 0.03861874
eigenvalues EBANDS = -5436.43031969
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34581471 eV
energy without entropy = -846.38443345 energy(sigma->0) = -846.35868762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.1464820E+00 (-0.5805872E-01)
number of electron 559.9999968 magnetization
augmentation part 41.7184296 magnetization
Broyden mixing:
rms(total) = 0.14502E+00 rms(broyden)= 0.14478E+00
rms(prec ) = 0.16399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4246
2.4582 1.2159 1.0121 1.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -78053.58890161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.02883555
PAW double counting = 82085.80118788 -81689.33345546
entropy T*S EENTRO = 0.10638183
eigenvalues EBANDS = -5323.01277236
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19933267 eV
energy without entropy = -846.30571449 energy(sigma->0) = -846.23479328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) :-0.3602130E-01 (-0.3392025E-01)
number of electron 559.9999970 magnetization
augmentation part 41.6829201 magnetization
Broyden mixing:
rms(total) = 0.14017E+00 rms(broyden)= 0.13959E+00
rms(prec ) = 0.16269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2430
2.5314 1.2084 1.0886 0.8024 0.5845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -78088.78071916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26383144
PAW double counting = 82737.85066475 -82341.41265345
entropy T*S EENTRO = 0.09040538
eigenvalues EBANDS = -5289.04627444
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23535397 eV
energy without entropy = -846.32575935 energy(sigma->0) = -846.26548910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) : 0.6115834E-01 (-0.5699850E-02)
number of electron 559.9999970 magnetization
augmentation part 41.6802601 magnetization
Broyden mixing:
rms(total) = 0.90591E-01 rms(broyden)= 0.90508E-01
rms(prec ) = 0.10419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
2.5393 1.2607 1.0763 0.7755 0.6257 0.6257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -78101.08492393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49428581
PAW double counting = 82849.46504280 -82453.01018349
entropy T*S EENTRO = 0.11717172
eigenvalues EBANDS = -5276.95498005
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17419563 eV
energy without entropy = -846.29136735 energy(sigma->0) = -846.21325287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.2667106E-02 (-0.6102700E-02)
number of electron 559.9999968 magnetization
augmentation part 41.6750322 magnetization
Broyden mixing:
rms(total) = 0.70176E-01 rms(broyden)= 0.69679E-01
rms(prec ) = 0.83038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2010
2.5425 1.8447 0.9999 0.9999 0.9616 0.5293 0.5293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -78110.40984847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57153350
PAW double counting = 82735.04227024 -82338.55853439
entropy T*S EENTRO = 0.12173730
eigenvalues EBANDS = -5267.73807821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17152852 eV
energy without entropy = -846.29326582 energy(sigma->0) = -846.21210762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.5190708E-02 (-0.3413367E-02)
number of electron 559.9999970 magnetization
augmentation part 41.6769365 magnetization
Broyden mixing:
rms(total) = 0.62563E-01 rms(broyden)= 0.62080E-01
rms(prec ) = 0.81475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2309
2.6818 2.5422 1.0451 1.0451 0.7952 0.7952 0.4714 0.4714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -78126.64268645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71428134
PAW double counting = 82379.27331063 -81982.70520419
entropy T*S EENTRO = 0.12417752
eigenvalues EBANDS = -5251.72960817
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16633781 eV
energy without entropy = -846.29051533 energy(sigma->0) = -846.20773032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.5471383E-02 (-0.3531361E-02)
number of electron 559.9999970 magnetization
augmentation part 41.6785535 magnetization
Broyden mixing:
rms(total) = 0.57296E-01 rms(broyden)= 0.56779E-01
rms(prec ) = 0.66553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1184
2.6074 2.4128 1.0655 1.0655 0.9575 0.6844 0.4877 0.4877 0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -78143.22093581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82695156
PAW double counting = 82140.37285855 -81743.74735476
entropy T*S EENTRO = 0.12396835
eigenvalues EBANDS = -5235.31574583
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16086643 eV
energy without entropy = -846.28483479 energy(sigma->0) = -846.20218922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.2471014E-02 (-0.1736260E-02)
number of electron 559.9999968 magnetization
augmentation part 41.6788172 magnetization
Broyden mixing:
rms(total) = 0.17932E-01 rms(broyden)= 0.17076E-01
rms(prec ) = 0.25443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1035
2.7144 2.5787 1.0663 1.0663 0.8919 0.8919 0.5540 0.5540 0.3590 0.3590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -78145.34084766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82361145
PAW double counting = 82177.86652634 -81781.24452041
entropy T*S EENTRO = 0.12818807
eigenvalues EBANDS = -5233.19074471
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15839542 eV
energy without entropy = -846.28658349 energy(sigma->0) = -846.20112477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1746576E-02 (-0.3655407E-03)
number of electron 559.9999969 magnetization
augmentation part 41.6772026 magnetization
Broyden mixing:
rms(total) = 0.25619E-01 rms(broyden)= 0.25514E-01
rms(prec ) = 0.33828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0809
2.7005 2.5562 1.1110 1.1110 0.8974 0.8974 0.8966 0.4975 0.4975 0.4332
0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -78154.31861078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87305510
PAW double counting = 82131.83879897 -81735.20377205
entropy T*S EENTRO = 0.12868154
eigenvalues EBANDS = -5224.27768629
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16014199 eV
energy without entropy = -846.28882354 energy(sigma->0) = -846.20303584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) :-0.6054356E-03 (-0.1211167E-03)
number of electron 559.9999969 magnetization
augmentation part 41.6773630 magnetization
Broyden mixing:
rms(total) = 0.17403E-01 rms(broyden)= 0.17218E-01
rms(prec ) = 0.23171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1250
2.7287 2.4592 2.0999 0.9920 0.9920 1.0393 1.0393 0.5277 0.5277 0.4124
0.4124 0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -78159.75255359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89056372
PAW double counting = 82161.28442224 -81764.64812876
entropy T*S EENTRO = 0.13005160
eigenvalues EBANDS = -5218.86449414
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16074743 eV
energy without entropy = -846.29079903 energy(sigma->0) = -846.20409796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3563031E-02 (-0.3514027E-03)
number of electron 559.9999969 magnetization
augmentation part 41.6770551 magnetization
Broyden mixing:
rms(total) = 0.18689E-01 rms(broyden)= 0.18591E-01
rms(prec ) = 0.24552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1212
3.0929 2.6069 2.1033 1.0603 1.0208 1.0208 0.7280 0.7280 0.5704 0.4933
0.4933 0.3807 0.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -78171.36088194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92638157
PAW double counting = 82205.62098975 -81808.98279136
entropy T*S EENTRO = 0.13382672
eigenvalues EBANDS = -5207.30122671
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16431046 eV
energy without entropy = -846.29813718 energy(sigma->0) = -846.20891937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1703015E-02 (-0.2016538E-03)
number of electron 559.9999969 magnetization
augmentation part 41.6762334 magnetization
Broyden mixing:
rms(total) = 0.87922E-02 rms(broyden)= 0.87369E-02
rms(prec ) = 0.11214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
3.2971 2.5510 2.1894 0.8783 0.8783 1.0291 1.0291 1.0656 0.8652 0.4987
0.4987 0.4097 0.4097 0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -78177.49820298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94611383
PAW double counting = 82193.72991963 -81797.08961672
entropy T*S EENTRO = 0.13448139
eigenvalues EBANDS = -5201.18810013
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16601347 eV
energy without entropy = -846.30049486 energy(sigma->0) = -846.21084060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1832958E-02 (-0.8052803E-04)
number of electron 559.9999969 magnetization
augmentation part 41.6765825 magnetization
Broyden mixing:
rms(total) = 0.61554E-02 rms(broyden)= 0.61465E-02
rms(prec ) = 0.83520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2047
4.2870 2.6086 2.2218 1.1332 1.1332 1.0794 1.0794 1.0425 0.7001 0.7001
0.4944 0.4944 0.4111 0.4111 0.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -78180.85524190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95057702
PAW double counting = 82202.15572421 -81805.51542816
entropy T*S EENTRO = 0.13505972
eigenvalues EBANDS = -5197.83792884
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16784643 eV
energy without entropy = -846.30290616 energy(sigma->0) = -846.21286634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.2192501E-02 (-0.4750108E-04)
number of electron 559.9999968 magnetization
augmentation part 41.6764218 magnetization
Broyden mixing:
rms(total) = 0.84835E-02 rms(broyden)= 0.84023E-02
rms(prec ) = 0.10696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2397
4.7913 2.6281 2.2887 1.3561 1.3561 0.8597 0.8597 1.0032 1.0032 0.9382
0.6251 0.5009 0.5009 0.4251 0.4251 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -78185.71972491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95977063
PAW double counting = 82203.46593078 -81806.82503700
entropy T*S EENTRO = 0.13578939
eigenvalues EBANDS = -5192.98615932
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17003893 eV
energy without entropy = -846.30582832 energy(sigma->0) = -846.21530206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1160591E-02 (-0.2297407E-04)
number of electron 559.9999968 magnetization
augmentation part 41.6764319 magnetization
Broyden mixing:
rms(total) = 0.55417E-02 rms(broyden)= 0.55375E-02
rms(prec ) = 0.65687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2980
5.7915 2.6843 2.4629 1.3845 1.3845 0.9938 0.9938 1.0531 1.0531 0.7858
0.7858 0.4993 0.4993 0.5786 0.4209 0.4209 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -78187.75853408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96140484
PAW double counting = 82210.97490404 -81814.33620872
entropy T*S EENTRO = 0.13623180
eigenvalues EBANDS = -5190.94838890
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17119952 eV
energy without entropy = -846.30743132 energy(sigma->0) = -846.21661012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.8202342E-03 (-0.1668945E-04)
number of electron 559.9999969 magnetization
augmentation part 41.6761351 magnetization
Broyden mixing:
rms(total) = 0.19793E-02 rms(broyden)= 0.19374E-02
rms(prec ) = 0.22879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3032
6.1358 2.6517 2.5192 1.9264 1.0572 1.0572 1.1152 1.1152 0.9609 0.7801
0.7801 0.6227 0.6227 0.4997 0.4997 0.4200 0.4200 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -78189.00350651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96188002
PAW double counting = 82218.82821379 -81822.19153294
entropy T*S EENTRO = 0.13619467
eigenvalues EBANDS = -5189.70266030
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17201976 eV
energy without entropy = -846.30821443 energy(sigma->0) = -846.21741798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.3002030E-03 (-0.6836034E-05)
number of electron 559.9999969 magnetization
augmentation part 41.6764419 magnetization
Broyden mixing:
rms(total) = 0.35312E-02 rms(broyden)= 0.35102E-02
rms(prec ) = 0.43494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2918
6.2153 2.8189 2.5392 1.4947 1.4947 1.0823 1.0823 0.9935 0.9935 0.9399
0.9399 0.6742 0.6742 0.4985 0.4985 0.4830 0.4232 0.4232 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -78189.18754335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96008852
PAW double counting = 82219.21214864 -81822.57520929
entropy T*S EENTRO = 0.13607158
eigenvalues EBANDS = -5189.51726756
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17231996 eV
energy without entropy = -846.30839154 energy(sigma->0) = -846.21767715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.1801345E-03 (-0.2021528E-05)
number of electron 559.9999969 magnetization
augmentation part 41.6764085 magnetization
Broyden mixing:
rms(total) = 0.28036E-02 rms(broyden)= 0.28032E-02
rms(prec ) = 0.34308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3601
6.8745 2.9279 2.5680 1.8989 1.8989 1.0403 1.0403 1.0898 1.0439 1.0439
0.8257 0.8257 0.7475 0.7475 0.4994 0.4994 0.5131 0.4216 0.4216 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -78189.25902652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95894830
PAW double counting = 82220.80965404 -81824.17296235
entropy T*S EENTRO = 0.13598279
eigenvalues EBANDS = -5189.44448787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17250010 eV
energy without entropy = -846.30848289 energy(sigma->0) = -846.21782769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2194690E-03 (-0.1890550E-05)
number of electron 559.9999969 magnetization
augmentation part 41.6763957 magnetization
Broyden mixing:
rms(total) = 0.10788E-02 rms(broyden)= 0.10648E-02
rms(prec ) = 0.12279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3738
7.1737 3.0985 2.5412 1.9103 1.9103 1.1164 1.1164 1.1307 1.1307 0.9801
0.9801 0.8199 0.8199 0.7386 0.7386 0.4993 0.4993 0.5291 0.4215 0.4215
0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -78189.48613709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95908565
PAW double counting = 82220.44550331 -81823.80877115
entropy T*S EENTRO = 0.13588335
eigenvalues EBANDS = -5189.21767514
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17271956 eV
energy without entropy = -846.30860292 energy(sigma->0) = -846.21801402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.8725464E-04 (-0.1003336E-05)
number of electron 559.9999969 magnetization
augmentation part 41.6763337 magnetization
Broyden mixing:
rms(total) = 0.39262E-03 rms(broyden)= 0.37891E-03
rms(prec ) = 0.46232E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
7.4655 3.2991 2.5236 2.2294 1.5111 1.5111 1.1345 1.1345 1.1378 1.1378
1.0747 0.8967 0.7914 0.7914 0.7151 0.7151 0.4993 0.4993 0.5242 0.4215
0.4215 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -78189.64849120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95966875
PAW double counting = 82219.42279453 -81822.78621581
entropy T*S EENTRO = 0.13591930
eigenvalues EBANDS = -5189.05587389
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17280682 eV
energy without entropy = -846.30872612 energy(sigma->0) = -846.21811325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.4904450E-04 (-0.4884269E-06)
number of electron 559.9999969 magnetization
augmentation part 41.6763432 magnetization
Broyden mixing:
rms(total) = 0.49262E-03 rms(broyden)= 0.48991E-03
rms(prec ) = 0.60058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4380
7.6803 3.7621 2.6528 2.6528 1.6050 1.6050 1.1272 1.1272 1.0695 1.0695
1.0908 1.0908 0.9027 0.7918 0.7918 0.7061 0.7061 0.4993 0.4993 0.5256
0.4215 0.4215 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -78189.71162587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95973770
PAW double counting = 82218.47456075 -81821.83793405
entropy T*S EENTRO = 0.13591570
eigenvalues EBANDS = -5188.99290159
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17285586 eV
energy without entropy = -846.30877156 energy(sigma->0) = -846.21816110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2390776E-04 (-0.2288770E-06)
number of electron 559.9999969 magnetization
augmentation part 41.6763290 magnetization
Broyden mixing:
rms(total) = 0.20892E-03 rms(broyden)= 0.20609E-03
rms(prec ) = 0.23729E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4626
7.8518 4.0637 2.7754 2.6023 1.8540 1.3128 1.3128 1.2053 1.2053 1.3712
1.0829 1.0829 0.8015 0.8015 0.7915 0.7915 0.7759 0.7759 0.4993 0.4993
0.2745 0.4215 0.4215 0.5277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -78189.71702054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95999362
PAW double counting = 82217.74590300 -81821.10917824
entropy T*S EENTRO = 0.13587454
eigenvalues EBANDS = -5188.98784366
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17287977 eV
energy without entropy = -846.30875431 energy(sigma->0) = -846.21817129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.5961250E-05 (-0.1311798E-06)
number of electron 559.9999969 magnetization
augmentation part 41.6763290 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.08222051
-Hartree energ DENC = -78189.69842228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95993880
PAW double counting = 82217.87497646 -81821.23817175
entropy T*S EENTRO = 0.13582622
eigenvalues EBANDS = -5189.00642468
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17288573 eV
energy without entropy = -846.30871195 energy(sigma->0) = -846.21816114
--------------------------------------------------------------------------------------------------------
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 -90.0897 2 -90.0888 3 -90.0806 4 -89.8340 5 -89.8786
6 -90.0439 7 -90.2233 8 -89.9638 9 -90.0152 10 -89.8141
11 -89.8356 12 -90.2581 13 -90.0419 14 -90.1610 15 -90.2368
16 -90.0442 17 -91.0329 18 -89.8379 19 -90.2214 20 -89.9992
21 -90.3114 22 -90.0007 23 -89.9249 24 -90.4419 25 -89.8391
26 -90.3836 27 -90.0117 28 -91.0965 29 -90.6073 30 -90.4495
31 -90.5273 32 -75.3808 33 -76.1277 34 -75.9466 35 -75.9534
36 -76.3825 37 -75.9069 38 -75.9285 39 -75.6588 40 -75.9085
41 -76.1076 42 -75.9294 43 -75.5758 44 -75.9652 45 -76.1716
46 -75.9396 47 -76.5640 48 -75.3589 49 -75.8181 50 -75.8908
51 -75.9855 52 -76.3723 53 -75.9967 54 -75.9600 55 -76.1063
56 -75.9129 57 -76.1627 58 -75.9259 59 -76.2276 60 -75.8704
61 -75.8046 62 -76.4102 63 -75.3686 64 -76.3074 65 -75.8968
66 -76.7750 67 -76.4138 68 -76.2244 69 -75.8664 70 -76.4441
71 -75.9182 72 -76.1959 73 -75.9140 74 -76.3771 75 -76.0223
76 -76.5549 77 -76.0648 78 -76.1348 79 -75.3632 80 -75.8868
81 -75.8574 82 -76.3261 83 -76.4180 84 -76.0120 85 -75.9257
86 -76.7844 87 -75.9265 88 -76.3700 89 -75.9243 90 -76.3176
91 -75.9013 92 -75.7847 93 -75.9349 94 -75.7762 95 -76.1372
96 -76.3696 97 -76.1839 98 -76.2223 99 -75.8727 100 -75.4906
101 -77.6766 102 -38.8652 103 -40.6156 104 -38.8761 105 -40.6004
106 -38.8472 107 -40.6399 108 -38.8621 109 -40.6466 110 -40.2513
111 -40.1213 112 -40.4719 113 -40.1059 114 -39.9755 115 -39.7027
116 -41.1016 117 -40.8757
E-fermi : -2.2145 XC(G=0): -6.1288 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4049 2.00000
2 -22.2379 2.00000
3 -21.6825 2.00000
4 -21.6370 2.00000
5 -21.5147 2.00000
6 -21.4616 2.00000
7 -21.3900 2.00000
8 -21.3521 2.00000
9 -21.2670 2.00000
10 -21.2549 2.00000
11 -21.2283 2.00000
12 -21.2046 2.00000
13 -21.1983 2.00000
14 -21.1540 2.00000
15 -21.0231 2.00000
16 -20.9685 2.00000
17 -20.9457 2.00000
18 -20.9137 2.00000
19 -20.8791 2.00000
20 -20.7968 2.00000
21 -20.7262 2.00000
22 -20.7155 2.00000
23 -20.6997 2.00000
24 -20.6687 2.00000
25 -20.6127 2.00000
26 -20.5665 2.00000
27 -20.4749 2.00000
28 -20.4251 2.00000
29 -20.3792 2.00000
30 -20.3406 2.00000
31 -20.3006 2.00000
32 -20.2249 2.00000
33 -20.2187 2.00000
34 -20.2159 2.00000
35 -20.1476 2.00000
36 -20.1087 2.00000
37 -20.1074 2.00000
38 -20.0483 2.00000
39 -20.0332 2.00000
40 -19.9791 2.00000
41 -19.9648 2.00000
42 -19.9431 2.00000
43 -19.8980 2.00000
44 -19.8876 2.00000
45 -19.8504 2.00000
46 -19.8173 2.00000
47 -19.8060 2.00000
48 -19.7833 2.00000
49 -19.7366 2.00000
50 -19.7256 2.00000
51 -19.7115 2.00000
52 -19.6830 2.00000
53 -19.6747 2.00000
54 -19.6540 2.00000
55 -19.6282 2.00000
56 -19.6124 2.00000
57 -19.6063 2.00000
58 -19.5965 2.00000
59 -19.5681 2.00000
60 -19.5588 2.00000
61 -19.5489 2.00000
62 -19.5434 2.00000
63 -19.5383 2.00000
64 -19.5282 2.00000
65 -19.5180 2.00000
66 -19.4888 2.00000
67 -19.4722 2.00000
68 -19.4542 2.00000
69 -19.3778 2.00000
70 -19.1882 2.00000
71 -11.5244 2.00000
72 -11.1049 2.00000
73 -10.9907 2.00000
74 -10.8004 2.00000
75 -10.7224 2.00000
76 -10.7126 2.00000
77 -10.6795 2.00000
78 -10.6258 2.00000
79 -10.5993 2.00000
80 -10.5632 2.00000
81 -10.4067 2.00000
82 -10.3063 2.00000
83 -9.8902 2.00000
84 -9.8830 2.00000
85 -9.8664 2.00000
86 -9.7730 2.00000
87 -9.7657 2.00000
88 -9.7152 2.00000
89 -9.6581 2.00000
90 -9.6470 2.00000
91 -9.4978 2.00000
92 -9.4910 2.00000
93 -9.2965 2.00000
94 -8.9350 2.00000
95 -8.8788 2.00000
96 -8.8227 2.00000
97 -8.7503 2.00000
98 -8.7175 2.00000
99 -8.6501 2.00000
100 -8.6378 2.00000
101 -8.5492 2.00000
102 -8.5165 2.00000
103 -8.4491 2.00000
104 -8.3477 2.00000
105 -8.3275 2.00000
106 -8.2720 2.00000
107 -8.1716 2.00000
108 -8.1188 2.00000
109 -8.0449 2.00000
110 -7.9586 2.00000
111 -7.9371 2.00000
112 -7.9309 2.00000
113 -7.8994 2.00000
114 -7.8779 2.00000
115 -7.8295 2.00000
116 -7.7987 2.00000
117 -7.7781 2.00000
118 -7.7604 2.00000
119 -7.7454 2.00000
120 -7.7141 2.00000
121 -7.7011 2.00000
122 -7.6588 2.00000
123 -7.6366 2.00000
124 -7.6156 2.00000
125 -7.5735 2.00000
126 -7.5424 2.00000
127 -7.4963 2.00000
128 -7.4837 2.00000
129 -7.4603 2.00000
130 -7.4030 2.00000
131 -7.3727 2.00000
132 -7.3469 2.00000
133 -7.3027 2.00000
134 -7.2846 2.00000
135 -7.2558 2.00000
136 -7.1830 2.00000
137 -7.1154 2.00000
138 -7.0980 2.00000
139 -6.9840 2.00000
140 -6.9006 2.00000
141 -6.7560 2.00000
142 -6.4368 2.00000
143 -6.1721 2.00000
144 -6.0449 2.00000
145 -5.8210 2.00000
146 -5.6718 2.00000
147 -5.6534 2.00000
148 -5.5759 2.00000
149 -5.5422 2.00000
150 -5.5202 2.00000
151 -5.4920 2.00000
152 -5.4504 2.00000
153 -5.4000 2.00000
154 -5.3519 2.00000
155 -5.3107 2.00000
156 -5.2900 2.00000
157 -5.2793 2.00000
158 -5.2724 2.00000
159 -5.2502 2.00000
160 -5.2291 2.00000
161 -5.1858 2.00000
162 -5.1817 2.00000
163 -5.1531 2.00000
164 -5.1349 2.00000
165 -5.0898 2.00000
166 -5.0576 2.00000
167 -5.0363 2.00000
168 -5.0026 2.00000
169 -4.9541 2.00000
170 -4.9016 2.00000
171 -4.8916 2.00000
172 -4.8826 2.00000
173 -4.8430 2.00000
174 -4.8376 2.00000
175 -4.8062 2.00000
176 -4.7882 2.00000
177 -4.7740 2.00000
178 -4.7586 2.00000
179 -4.7143 2.00000
180 -4.6699 2.00000
181 -4.6673 2.00000
182 -4.6464 2.00000
183 -4.6305 2.00000
184 -4.6132 2.00000
185 -4.5904 2.00000
186 -4.5442 2.00000
187 -4.5341 2.00000
188 -4.5058 2.00000
189 -4.4955 2.00000
190 -4.4757 2.00000
191 -4.4655 2.00000
192 -4.4594 2.00000
193 -4.4295 2.00000
194 -4.3937 2.00000
195 -4.3778 2.00000
196 -4.3441 2.00000
197 -4.3378 2.00000
198 -4.3260 2.00000
199 -4.2629 2.00000
200 -4.2532 2.00000
201 -4.2406 2.00000
202 -4.2163 2.00000
203 -4.1781 2.00000
204 -4.1567 2.00000
205 -4.1264 2.00000
206 -4.1138 2.00000
207 -4.0899 2.00000
208 -4.0739 2.00000
209 -4.0588 2.00000
210 -4.0376 2.00000
211 -4.0265 2.00000
212 -3.9881 2.00000
213 -3.9671 2.00000
214 -3.9336 2.00000
215 -3.9174 2.00000
216 -3.8596 2.00000
217 -3.8510 2.00000
218 -3.8234 2.00000
219 -3.7914 2.00000
220 -3.7600 2.00000
221 -3.7510 2.00000
222 -3.7335 2.00000
223 -3.7204 2.00000
224 -3.6851 2.00000
225 -3.6683 2.00000
226 -3.6373 2.00000
227 -3.6183 2.00000
228 -3.5930 2.00000
229 -3.5777 2.00000
230 -3.5641 2.00000
231 -3.5564 2.00000
232 -3.5343 2.00000
233 -3.5156 2.00000
234 -3.5002 2.00000
235 -3.4795 2.00000
236 -3.4599 2.00000
237 -3.4245 2.00000
238 -3.3673 2.00000
239 -3.3610 2.00000
240 -3.3505 2.00000
241 -3.3200 2.00000
242 -3.3175 2.00000
243 -3.2869 2.00000
244 -3.2674 2.00000
245 -3.2133 2.00000
246 -3.2104 2.00000
247 -3.2023 2.00000
248 -3.1694 2.00000
249 -3.1313 2.00000
250 -3.1197 2.00000
251 -3.0964 2.00000
252 -3.0822 2.00000
253 -3.0729 2.00000
254 -3.0639 2.00000
255 -3.0169 2.00000
256 -2.9883 2.00000
257 -2.9755 2.00000
258 -2.9308 2.00001
259 -2.9233 2.00001
260 -2.9089 2.00001
261 -2.8926 2.00002
262 -2.8731 2.00003
263 -2.8608 2.00005
264 -2.8280 2.00013
265 -2.8113 2.00020
266 -2.7912 2.00035
267 -2.7403 2.00128
268 -2.6961 2.00346
269 -2.6622 2.00688
270 -2.6309 2.01217
271 -2.5966 2.02113
272 -2.5278 2.04926
273 -2.4695 2.07020
274 -2.4545 2.07072
275 -2.4364 2.06616
276 -2.4311 2.06346
277 -2.3748 1.98072
278 -2.3553 1.92251
279 -2.3115 1.72311
280 -2.3105 1.71765
281 2.6098 -0.00000
282 3.1779 0.00000
283 3.5430 0.00000
284 3.9199 0.00000
285 4.4286 0.00000
286 4.4620 0.00000
287 4.4818 0.00000
288 4.5570 0.00000
289 4.6474 0.00000
290 4.8409 0.00000
291 4.8633 0.00000
292 5.0500 0.00000
293 5.1741 0.00000
294 5.2335 0.00000
295 5.3253 0.00000
296 5.3686 0.00000
297 5.4051 0.00000
298 5.4670 0.00000
299 5.5245 0.00000
300 5.5619 0.00000
301 5.5977 0.00000
302 5.6725 0.00000
303 5.7445 0.00000
304 5.8576 0.00000
305 5.8630 0.00000
306 5.9139 0.00000
307 5.9554 0.00000
308 5.9856 0.00000
309 6.0841 0.00000
310 6.1254 0.00000
311 6.2405 0.00000
312 6.2881 0.00000
313 6.3530 0.00000
314 6.3896 0.00000
315 6.4067 0.00000
316 6.4560 0.00000
317 6.4636 0.00000
318 6.4924 0.00000
319 6.5377 0.00000
320 6.5540 0.00000
321 6.6066 0.00000
322 6.6490 0.00000
323 6.6592 0.00000
324 6.6807 0.00000
325 6.7031 0.00000
326 6.7510 0.00000
327 6.7947 0.00000
328 6.8176 0.00000
329 6.8401 0.00000
330 6.8947 0.00000
331 6.9068 0.00000
332 6.9334 0.00000
333 6.9675 0.00000
334 6.9918 0.00000
335 7.0579 0.00000
336 7.0705 0.00000
337 7.0972 0.00000
338 7.1150 0.00000
339 7.1322 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4041 2.00000
2 -22.2216 2.00000
3 -21.7388 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 57751.70275 57491.95901-69066.76790 -2.69141 338.86140 -129.58654
Hartree 67776.69840 67289.56027-56876.54083 50.99059 370.97661 -71.08626
E(xc) -2610.70955 -2609.30632 -2610.79614 0.68846 -0.17978 -0.46181
Local ************************118032.40144 -32.95210 -726.17646 169.13566
n-local -801.63775 -796.80628 -782.63776 -10.08614 -3.82489 1.06932
augment 335.56623 331.55021 330.42485 0.23028 1.36979 1.82052
Kinetic 10534.26627 10467.50558 10448.60219 2.41609 19.29087 28.05266
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4027018 -25.8036022 -41.7169658 8.5957829 0.3175383 -1.0564654
in kB -13.2543920 -18.5848287 -30.0462957 6.1910407 0.2287043 -0.7609104
external PRESSURE = -20.6285055 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.104E+02 0.208E+03 -.911E+03 -.165E+02 -.230E+03 0.928E+03 0.609E+01 0.221E+02 -.164E+02 0.315E-03 0.266E-03 0.139E-03
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0.739E+02 0.127E+03 -.994E+03 -.866E+02 -.129E+03 0.102E+04 0.127E+02 0.268E+01 -.288E+02 0.305E-03 0.486E-03 0.292E-03
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0.453E+02 0.617E+02 -.183E+03 -.593E+02 -.759E+02 0.167E+03 0.132E+02 0.146E+02 0.173E+02 -.653E-03 0.410E-03 0.170E-03
0.113E+01 -.921E+02 0.655E+03 -.330E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.411E+01 -.646E-04 0.330E-03 0.899E-03
0.232E+02 0.146E+02 -.390E+03 -.336E+02 -.855E+01 0.402E+03 0.104E+02 -.598E+01 -.122E+02 -.172E-04 0.157E-03 -.101E-03
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0.277E+02 -.910E+02 -.623E+03 -.409E+02 0.870E+02 0.603E+03 0.134E+02 0.390E+01 0.198E+02 -.775E-04 -.925E-04 0.487E-03
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0.824E+02 -.174E+03 -.805E+03 -.843E+02 0.187E+03 0.817E+03 0.183E+01 -.123E+02 -.116E+02 0.554E-03 -.295E-03 0.632E-03
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-.410E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.255E-04 -.694E-04 -.765E-04
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-.418E+02 -.148E+02 0.212E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.440E-04 0.396E-04 -.405E-04
-.328E+02 0.416E+02 -.297E+02 0.382E+02 -.447E+02 0.256E+02 -.553E+01 0.324E+01 0.422E+01 0.624E-04 0.896E-06 -.128E-04
0.461E+02 0.535E+02 -.959E+02 -.517E+02 -.578E+02 0.928E+02 0.578E+01 0.447E+01 0.321E+01 -.795E-04 0.189E-04 0.149E-04
0.472E+02 -.767E+02 -.145E+03 -.521E+02 0.832E+02 0.144E+03 0.495E+01 -.654E+01 0.642E+00 0.826E-05 -.829E-04 -.345E-05
-.243E+02 0.759E+02 -.159E+03 0.268E+02 -.837E+02 0.159E+03 -.245E+01 0.779E+01 -.229E+00 -.535E-04 0.903E-04 0.131E-03
0.343E+02 0.159E+01 -.196E+03 -.386E+02 -.471E+01 0.202E+03 0.445E+01 0.313E+01 -.614E+01 -.353E-05 -.407E-04 0.483E-04
-.910E+02 -.442E+00 -.143E+03 0.986E+02 0.703E+00 0.141E+03 -.793E+01 -.287E+00 0.140E+01 -.306E-03 -.110E-03 0.899E-04
-.337E+02 -.557E+02 -.176E+03 0.391E+02 0.593E+02 0.182E+03 -.541E+01 -.343E+01 -.536E+01 0.106E-03 -.205E-03 -.131E-03
0.692E+02 -.747E+02 -.111E+03 -.735E+02 0.794E+02 0.106E+03 0.458E+01 -.473E+01 0.449E+01 0.849E-04 -.188E-03 -.261E-04
-----------------------------------------------------------------------------------------------
-.109E+03 -.843E+02 0.784E+02 0.995E-13 0.554E-12 0.375E-11 0.109E+03 0.843E+02 -.784E+02 0.286E-02 -.130E-02 0.288E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.008542 0.101084 -0.007054
3.61639 1.20186 7.19583 -0.076028 -0.049721 -0.033446
2.93765 0.85158 14.24546 -0.102193 0.176039 0.236758
0.95336 3.86737 3.50655 -0.040870 0.008498 0.079903
0.88511 3.71588 10.83686 -0.117003 0.439663 -0.703709
3.39957 3.60760 5.35624 0.011342 0.019445 0.022914
3.34085 3.36250 12.55867 0.007917 0.138488 0.088478
1.23036 6.14443 8.94875 -0.093370 -0.187450 0.101994
3.67381 6.07690 7.18436 -0.023661 0.001743 0.107307
3.25799 5.76131 14.43559 0.059670 -0.161614 0.249357
1.08088 8.72505 3.43409 -0.002645 -0.004240 0.079474
0.83505 8.52989 10.86021 0.339157 -0.217159 -0.139075
3.47900 8.48857 5.35309 -0.001650 -0.057309 0.050027
3.34736 8.17365 12.62193 0.152115 -0.141190 0.240736
6.06295 1.68164 9.06016 0.065462 -0.074539 -0.272396
8.44711 0.95776 7.22042 0.084187 -0.012309 -0.087984
7.89336 1.21640 14.47418 0.014876 0.126223 0.133024
5.78885 3.58967 3.47989 0.014761 0.017628 0.052317
5.82152 4.13223 10.79981 -0.178610 0.909595 -0.218674
8.22723 3.38064 5.37634 0.037507 0.039160 0.071150
8.14525 3.45550 12.55703 0.276393 -0.002726 0.212513
6.13485 6.60862 9.02305 -0.019625 -0.098312 0.044698
8.50944 5.88563 7.14719 0.066513 0.029971 0.072283
7.96364 6.42325 15.28460 0.089751 -0.080827 -0.111669
5.86005 8.46696 3.45793 0.010030 0.023643 0.074767
5.72428 9.00627 10.85230 0.360992 -0.674954 0.461758
8.32562 8.27961 5.30484 0.007821 -0.027433 0.073301
8.17090 8.35245 12.77033 0.006514 -0.140582 0.080067
9.39900 3.78464 15.24680 0.071169 -0.007041 0.189982
5.23790 2.19150 15.24661 -0.101765 0.009514 0.206722
5.53323 5.05436 16.52425 0.008991 0.067928 0.074190
0.67119 0.16173 2.42132 -0.003381 -0.013967 -0.033104
0.76780 0.29346 10.27278 -0.098152 -0.038246 0.023006
2.91128 2.35946 6.28834 0.002443 0.020884 0.004651
2.92672 1.80265 12.91136 0.011634 -0.122667 -0.052238
1.47831 2.63152 2.52086 0.015692 0.003312 -0.043677
1.49556 2.70844 9.72226 -0.033114 -0.155231 -0.064647
4.04844 4.78404 6.27610 0.018168 -0.102520 -0.051372
3.43854 4.23665 13.93557 0.044498 -0.001636 -0.018491
4.50654 3.02370 4.31286 0.050326 -0.026860 -0.031793
4.34341 3.66693 11.26079 -0.439138 -0.691942 1.169043
2.14386 4.25717 4.55451 -0.064211 0.017771 -0.037899
1.90730 3.95685 12.03505 -0.056815 -0.012436 -0.074806
2.57870 0.69806 8.34730 0.031982 -0.005643 -0.012262
1.46001 0.69087 14.91921 -0.235251 -0.123716 -0.144473
0.11021 1.42344 7.87481 -0.024177 0.018370 -0.007811
8.73584 2.26459 15.43774 -0.074285 -0.079845 -0.040241
0.46855 5.08377 2.57039 0.016737 -0.003320 -0.018188
0.66453 5.14960 10.10374 -0.267427 0.132458 -0.379738
2.97805 7.24526 6.28421 -0.017825 0.083003 -0.056350
3.71508 6.69540 13.18099 0.030085 0.233542 -0.213185
1.58928 7.44464 2.49881 0.011622 -0.013788 -0.036873
1.37728 7.59736 9.65529 -0.047458 0.146205 0.060537
4.08337 9.68223 6.28579 0.019837 -0.044623 -0.015801
3.64413 9.19430 13.86112 0.076455 -0.275571 -0.198687
4.61780 7.90053 4.34818 0.046227 0.008377 -0.026570
4.25961 8.49336 11.33067 0.293070 0.146159 -0.304257
2.24916 9.12422 4.50229 -0.057894 0.025769 -0.036549
1.79993 8.39841 12.17179 -0.101115 0.049515 -0.002013
2.67365 5.63953 8.39714 0.055581 0.023225 -0.058641
0.25361 6.27231 7.66067 -0.002721 0.052418 -0.059124
8.99983 5.24831 15.93408 -0.093758 0.175725 -0.005217
5.41072 9.63904 2.44869 0.023849 -0.015860 -0.027415
5.58200 0.79556 10.34351 0.071794 -0.059972 0.283300
7.93904 1.91280 6.00913 -0.027492 0.042246 0.000305
7.62716 1.97594 13.04472 -0.045885 0.028674 -0.019988
6.31234 2.32119 2.53686 -0.010709 -0.007203 -0.032928
6.39338 3.17739 9.61049 0.074016 -0.041994 0.236127
8.53974 4.34863 6.64330 -0.024632 -0.112970 -0.085080
8.97906 4.19151 13.73273 -0.134445 -0.039808 -0.352187
9.47558 3.22251 4.35528 0.088288 -0.023654 -0.070805
9.19630 3.19497 11.41241 1.021564 -0.330038 -1.651398
6.95325 3.96298 4.55802 -0.067994 0.014963 -0.042914
6.86239 4.26092 12.05266 -0.234282 0.085426 -0.126811
7.36775 0.96360 8.43014 -0.116478 0.031521 0.100469
6.47408 1.05694 15.30043 0.013931 0.004556 -0.067666
4.92637 1.82554 7.91693 0.065605 0.018664 0.087034
3.79928 1.47344 15.50206 0.034348 0.005893 -0.059196
5.37401 4.77851 2.47698 0.012474 0.008506 -0.043017
5.70209 5.65574 10.26315 -0.211839 0.024628 -0.303505
8.02405 6.79255 5.89061 -0.028632 0.079744 -0.058354
8.13841 7.01166 13.73667 0.130930 0.119118 -0.046165
6.35244 7.18407 2.51896 0.015779 0.003091 -0.032966
6.29235 8.10836 9.62738 -0.025120 0.148907 -0.017538
8.64195 9.21814 6.59683 0.001868 -0.047032 -0.029385
8.58095 9.54784 13.94227 0.041965 0.003510 -0.051773
9.57290 8.14634 4.28435 0.095698 -0.007857 -0.065235
9.10077 8.08767 11.38626 -0.863796 0.453901 1.931290
7.05564 8.87635 4.48975 -0.082790 0.048367 -0.064091
6.72877 8.83519 12.16445 0.001143 0.042031 0.019541
7.53745 6.07474 8.42896 -0.045474 -0.003122 0.011508
6.52963 5.67852 15.33206 0.124946 -0.108984 -0.182279
5.04257 6.65376 7.83014 -0.010264 0.026442 -0.054940
4.19014 5.82037 15.77746 -0.123723 0.143610 0.086376
5.36477 3.42148 16.28706 0.097312 -0.049843 -0.149789
5.24392 2.63930 13.65479 0.176113 -0.048029 -0.187759
8.13232 7.62785 16.39112 -0.042456 -0.013592 -0.082513
1.17797 3.58666 15.77394 0.018045 0.013293 -0.007042
1.76449 6.33497 14.79210 -0.022701 -0.020371 0.132073
6.56857 5.11331 17.87192 -0.061496 0.279024 -0.341553
4.28636 5.65215 18.06989 -0.167016 -0.394215 -0.018601
0.97890 1.10553 2.51757 -0.001115 -0.008157 0.005865
1.91994 2.91559 1.70414 0.005497 -0.010198 0.022441
0.90863 5.97807 2.57133 -0.004266 -0.015532 0.011684
2.02044 7.69333 1.66475 -0.000829 -0.009682 0.039924
5.74587 0.83143 2.53578 0.000764 -0.018877 -0.012068
6.68857 2.58671 1.68167 -0.000089 -0.003960 0.026269
5.74850 5.70069 2.54215 0.005145 -0.012925 0.007648
6.74205 7.43679 1.66582 0.007424 -0.014347 0.033725
5.96784 2.21092 13.13595 -0.107064 0.115795 0.072163
0.76218 0.14100 14.49943 0.178357 0.140012 0.098243
7.53487 8.38941 16.28678 0.097836 -0.032062 0.014466
1.45002 2.64664 15.78738 0.076296 -0.044153 0.007749
1.25601 5.94506 15.52775 0.106165 0.000648 -0.029398
7.52627 5.14728 17.66944 -0.312817 -0.026170 -0.007044
4.90157 6.09209 18.68867 -0.076017 0.108576 0.034896
3.73255 6.27575 17.53698 0.235429 -0.066478 0.395364
-----------------------------------------------------------------------------------
total drift: 0.056283 0.033313 0.046111
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1728857330 eV
energy without entropy= -846.3087119509 energy(sigma->0) = -846.21816114
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.988 0.504 2.124
4 0.627 0.982 0.504 2.113
5 0.625 0.999 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.606 0.931 0.478 2.015
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.983 0.507 2.116
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.117
13 0.619 0.974 0.508 2.102
14 0.624 0.989 0.518 2.131
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.040
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.517 2.123
20 0.617 0.981 0.520 2.118
21 0.636 1.030 0.555 2.221
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.620 0.940 0.463 2.024
25 0.629 0.982 0.501 2.112
26 0.615 0.966 0.502 2.084
27 0.617 0.980 0.518 2.116
28 0.599 0.888 0.429 1.916
29 0.625 0.964 0.481 2.069
30 0.624 0.966 0.486 2.076
31 0.591 0.877 0.432 1.901
32 1.238 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.988 0.006 4.228
35 1.237 2.977 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.004 0.006 4.247
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.239 3.007 0.006 4.252
44 1.235 2.992 0.006 4.232
45 1.239 2.967 0.010 4.216
46 1.230 3.006 0.005 4.240
47 1.237 2.961 0.006 4.203
48 1.238 2.973 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.234 2.988 0.006 4.228
51 1.236 2.990 0.006 4.232
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.233
60 1.235 2.990 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.241 2.945 0.006 4.192
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 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.232 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 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 1.232 3.005 0.005 4.242
76 1.240 2.952 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.243 2.971 0.007 4.221
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.229 2.966 0.004 4.200
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.185
87 1.229 3.009 0.004 4.242
88 1.239 2.954 0.006 4.198
89 1.233 2.994 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.242 2.976 0.006 4.224
93 1.230 3.008 0.005 4.243
94 1.238 2.970 0.005 4.212
95 1.230 2.987 0.005 4.222
96 1.245 2.979 0.010 4.235
97 1.245 2.950 0.011 4.205
98 1.246 2.958 0.011 4.215
99 1.243 2.958 0.010 4.211
100 1.244 2.943 0.010 4.197
101 1.249 2.956 0.014 4.220
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.139 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 0.146 0.006 0.000 0.152
111 0.146 0.006 0.000 0.152
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.155
114 0.150 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.150 0.006 0.000 0.156
117 0.145 0.006 0.000 0.151
--------------------------------------------------
tot 108.09 239.21 16.07 363.37
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 1084.151
User time (sec): 862.168
System time (sec): 221.983
Elapsed time (sec): 1084.874
Maximum memory used (kb): 950488.
Average memory used (kb): N/A
Minor page faults: 330728
Major page faults: 0
Voluntary context switches: 26072