iterations/neb0_image05_iter22_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 2025.07.01 02:46:01
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 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
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 1.60 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 0.344 0.348 0.537- 43 1.64 39 1.64 35 1.66 41 1.68
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 0.327 0.594 0.618- 39 1.62 99 1.63 51 1.65 94 1.69
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 0.343 0.839 0.539- 51 1.62 57 1.62 55 1.63 59 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 0.814 0.122 0.617- 66 1.64 47 1.65 76 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 74 1.63 68 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.815 0.655 0.651- 92 1.65 97 1.65 82 1.67 62 1.69
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 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.218 0.651- 95 1.62 78 1.63 96 1.66 76 1.69
31 0.573 0.516 0.708- 92 1.67 95 1.68 100 1.69 94 1.90
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 0.303 0.187 0.552- 3 1.64 7 1.66
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 0.357 0.440 0.596- 10 1.62 7 1.64
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.68
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.60 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 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 0.377 0.688 0.563- 14 1.62 10 1.65
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 0.375 0.944 0.591- 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 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.184 0.865 0.520- 12 1.63 14 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 0.925 0.539 0.679- 29 1.67 24 1.69
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 0.784 0.200 0.556- 21 1.64 17 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 0.920 0.429 0.586- 21 1.61 29 1.63
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 0.703 0.436 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.69
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.63 3 1.64
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 0.834 0.718 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 0.886 0.978 0.594- 17 1.66 28 1.71
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
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 0.664 0.579 0.654- 24 1.65 31 1.67
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.412 0.605 0.681- 10 1.69 31 1.90
95 0.559 0.348 0.694- 30 1.62 31 1.68
96 0.542 0.269 0.583- 110 0.98 30 1.66
97 0.830 0.780 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.169 0.646 0.627- 114 0.97 10 1.63
100 0.680 0.491 0.764- 115 0.97 31 1.69
101 0.440 0.631 0.773- 116 0.96 117 1.01
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 0.615 0.228 0.560- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.768 0.858 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.118 0.614 0.660- 99 0.97
115 0.773 0.526 0.768- 100 0.97
116 0.497 0.611 0.805- 101 0.96
117 0.401 0.651 0.734- 101 1.01
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
0.302539580 0.088003280 0.608728560
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343525280 0.348242350 0.537091030
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.327473540 0.594256060 0.618050990
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343329510 0.839179820 0.539056350
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813814750 0.121722440 0.616735080
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835528800 0.353076200 0.535956890
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.814755910 0.655397610 0.651373270
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838793780 0.856218010 0.544724780
0.964889890 0.387196520 0.650762600
0.542636290 0.218166320 0.650897050
0.572733690 0.515701570 0.708444550
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302618230 0.187206600 0.552246480
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.357359180 0.439622570 0.595757800
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195855340 0.406811640 0.513847850
0.264636230 0.071637870 0.356300840
0.150857990 0.071843910 0.637367660
0.011309780 0.146078830 0.336132900
0.896369240 0.230754890 0.658234960
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.377126500 0.687530490 0.563239760
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374843530 0.943824620 0.591465870
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184401820 0.865062690 0.519652630
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.925391580 0.539301340 0.679048850
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783823970 0.200273500 0.555960310
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920167350 0.428750360 0.585890840
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703383320 0.436130090 0.514430880
0.756106810 0.098888730 0.359836870
0.667658540 0.097241470 0.651025570
0.505562790 0.187344010 0.337930610
0.393062190 0.148037980 0.662388810
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834070330 0.718306370 0.585568480
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886327420 0.978373640 0.593552090
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690758610 0.907182150 0.519165180
0.773522520 0.623413830 0.359786520
0.664496240 0.578572620 0.654115660
0.517488120 0.682834440 0.334225970
0.412325720 0.605192500 0.680764000
0.558738970 0.347591500 0.694071220
0.541800300 0.269468880 0.583280560
0.829820190 0.779598660 0.698907400
0.121294160 0.365885540 0.673029620
0.169150560 0.645686680 0.626678210
0.679543140 0.490801370 0.764182330
0.439829490 0.630789170 0.772514300
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
0.615020700 0.228056650 0.560021940
0.081394150 0.014721050 0.619009490
0.768076550 0.857707110 0.694936490
0.148510120 0.269116240 0.674617270
0.118133410 0.613764780 0.659826090
0.772592940 0.525562710 0.767616800
0.496676800 0.610840000 0.804953080
0.400870050 0.651031390 0.733548370
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
0.30253958 0.08800328 0.60872856
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34352528 0.34824235 0.53709103
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32747354 0.59425606 0.61805099
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34332951 0.83917982 0.53905635
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81381475 0.12172244 0.61673508
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83552880 0.35307620 0.53595689
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81475591 0.65539761 0.65137327
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83879378 0.85621801 0.54472478
0.96488989 0.38719652 0.65076260
0.54263629 0.21816632 0.65089705
0.57273369 0.51570157 0.70844455
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30261823 0.18720660 0.55224648
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35735918 0.43962257 0.59575780
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19585534 0.40681164 0.51384785
0.26463623 0.07163787 0.35630084
0.15085799 0.07184391 0.63736766
0.01130978 0.14607883 0.33613290
0.89636924 0.23075489 0.65823496
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37712650 0.68753049 0.56323976
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37484353 0.94382462 0.59146587
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18440182 0.86506269 0.51965263
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92539158 0.53930134 0.67904885
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78382397 0.20027350 0.55596031
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92016735 0.42875036 0.58589084
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70338332 0.43613009 0.51443088
0.75610681 0.09888873 0.35983687
0.66765854 0.09724147 0.65102557
0.50556279 0.18734401 0.33793061
0.39306219 0.14803798 0.66238881
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83407033 0.71830637 0.58556848
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88632742 0.97837364 0.59355209
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69075861 0.90718215 0.51916518
0.77352252 0.62341383 0.35978652
0.66449624 0.57857262 0.65411566
0.51748812 0.68283444 0.33422597
0.41232572 0.60519250 0.68076400
0.55873897 0.34759150 0.69407122
0.54180030 0.26946888 0.58328056
0.82982019 0.77959866 0.69890740
0.12129416 0.36588554 0.67302962
0.16915056 0.64568668 0.62667821
0.67954314 0.49080137 0.76418233
0.43982949 0.63078917 0.77251430
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
0.61502070 0.22805665 0.56002194
0.08139415 0.01472105 0.61900949
0.76807655 0.85770711 0.69493649
0.14851012 0.26911624 0.67461727
0.11813341 0.61376478 0.65982609
0.77259294 0.52556271 0.76761680
0.49667680 0.61084000 0.80495308
0.40087005 0.65103139 0.73354837
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.94804248 0.85753212 14.26109791
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34742026 3.39338490 12.58279678
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.19100697 5.79062121 14.47950082
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34551261 8.17723670 12.62883967
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.93007134 1.18610241 14.44867210
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14166000 3.44048748 12.55622651
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.93924231 6.38640404 15.26016453
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17347501 8.34326228 12.76163783
9.40219585 3.77296679 15.24585795
5.28762165 2.12588244 15.24900780
5.58090035 5.02516112 16.59721222
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94880887 1.82420102 12.93785381
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48222220 4.28382300 13.95722310
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90847711 3.96410280 12.03826300
2.57870011 0.69806233 8.34730206
1.47000853 0.70007005 14.93204558
0.11020612 1.42343886 7.87481402
8.73450871 2.24854949 15.42091801
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.67484130 6.69951710 13.19540086
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65259531 9.19692912 13.85667313
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79687034 8.42944767 12.17425553
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.01731168 5.25512483 15.90853916
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63783159 1.95152907 13.02486024
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96640511 4.17788071 13.72606311
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85399215 4.24979116 12.05192204
7.36774671 0.96360343 8.43014304
6.50587846 0.94755200 15.25201873
4.92636561 1.82553998 7.91693019
3.83012376 1.44252945 15.51823308
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12744820 6.99940713 13.71851097
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63665801 9.53358583 13.90554843
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73097294 8.83987317 12.16283570
7.53745096 6.07474385 8.42896346
6.47506400 5.63779675 15.32441237
5.04256984 6.65375729 7.83013907
4.01783376 5.89718938 15.94872115
5.44453132 3.38704281 16.26047844
5.27947550 2.62579100 13.66491031
8.08603347 7.59665881 16.37377892
1.18192911 3.56530579 15.76752257
1.64825718 6.29177763 14.68161657
6.62168581 4.78252561 17.90301909
4.28583930 6.14661153 18.09821782
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
5.99295851 2.22225698 13.12001480
0.79313064 0.14344662 14.50195625
7.48438369 8.35777255 16.28074971
1.44713013 2.62235476 15.80471752
1.15112975 5.98072042 15.45819449
7.52839284 5.12125123 17.98348075
4.83977768 5.95222043 18.85818317
3.90620605 6.34385819 17.18533648
--------------------------------------------------------------------------------------------------------
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 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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 1360 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4232270E+04 (-0.2385457E+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 = 46007.82415606
-Hartree energ DENC = -76127.19810950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66525547
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01832028
eigenvalues EBANDS = -1921.09993749
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.26960123 eV
energy without entropy = 4232.25128094 energy(sigma->0) = 4232.26349447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4657216E+04 (-0.4561231E+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 = 46007.82415606
-Hartree energ DENC = -76127.19810950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66525547
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00929750
eigenvalues EBANDS = -6578.30720903
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.94669309 eV
energy without entropy = -424.95599060 energy(sigma->0) = -424.94979226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5156261E+03 (-0.5133169E+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 = 46007.82415606
-Hartree energ DENC = -76127.19810950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66525547
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02509603
eigenvalues EBANDS = -7093.94909610
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.57278163 eV
energy without entropy = -940.59787766 energy(sigma->0) = -940.58114698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1242276E+02 (-0.1237478E+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 = 46007.82415606
-Hartree energ DENC = -76127.19810950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66525547
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02507115
eigenvalues EBANDS = -7106.37183503
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.99554544 eV
energy without entropy = -953.02061659 energy(sigma->0) = -953.00390249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4096321E+00 (-0.4090707E+00)
number of electron 560.0000101 magnetization
augmentation part 51.9026723 magnetization
Broyden mixing:
rms(total) = 0.80867E+01 rms(broyden)= 0.80811E+01
rms(prec ) = 0.84001E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -76127.19810950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.66525547
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02508821
eigenvalues EBANDS = -7106.78148420
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.40517755 eV
energy without entropy = -953.43026577 energy(sigma->0) = -953.41354029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080595E+03 (-0.4709576E+02)
number of electron 560.0000084 magnetization
augmentation part 42.2250666 magnetization
Broyden mixing:
rms(total) = 0.37429E+01 rms(broyden)= 0.37406E+01
rms(prec ) = 0.37756E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1287
1.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -77440.62620213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.44039575
PAW double counting = 45676.88021618 -45280.20535207
entropy T*S EENTRO = 0.02277470
eigenvalues EBANDS = -5745.39883354
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.34567407 eV
energy without entropy = -845.36844877 energy(sigma->0) = -845.35326563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4083896E+00 (-0.1438481E+01)
number of electron 560.0000085 magnetization
augmentation part 41.5565769 magnetization
Broyden mixing:
rms(total) = 0.14542E+01 rms(broyden)= 0.14540E+01
rms(prec ) = 0.14827E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
1.2707 1.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -77653.24628271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.24805135
PAW double counting = 64961.91240962 -64564.86039563
entropy T*S EENTRO = 0.02933765
eigenvalues EBANDS = -5543.56173182
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.93728449 eV
energy without entropy = -844.96662214 energy(sigma->0) = -844.94706370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3566821E+00 (-0.9428554E-01)
number of electron 560.0000085 magnetization
augmentation part 41.7663128 magnetization
Broyden mixing:
rms(total) = 0.60415E+00 rms(broyden)= 0.60408E+00
rms(prec ) = 0.62532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5463
1.0828 1.0828 2.4735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -77758.86919414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.13737132
PAW double counting = 74714.59881804 -74317.59941368
entropy T*S EENTRO = 0.08848615
eigenvalues EBANDS = -5441.47799715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.58060240 eV
energy without entropy = -844.66908856 energy(sigma->0) = -844.61009779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) : 0.1303514E-01 (-0.3076505E-01)
number of electron 560.0000085 magnetization
augmentation part 41.7074191 magnetization
Broyden mixing:
rms(total) = 0.15906E+00 rms(broyden)= 0.15846E+00
rms(prec ) = 0.17481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
2.5141 1.0979 1.0979 0.5895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -77900.06283611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.86455332
PAW double counting = 82286.82774444 -81890.39296229
entropy T*S EENTRO = 0.07524785
eigenvalues EBANDS = -5305.42064153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.56756727 eV
energy without entropy = -844.64281512 energy(sigma->0) = -844.59264988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3820404E-01 (-0.2094865E-01)
number of electron 560.0000083 magnetization
augmentation part 41.6714298 magnetization
Broyden mixing:
rms(total) = 0.13398E+00 rms(broyden)= 0.13380E+00
rms(prec ) = 0.14639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1460
2.5177 1.1021 1.1021 0.5041 0.5041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -77917.10200560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.34748067
PAW double counting = 82330.45577582 -81934.03557431
entropy T*S EENTRO = 0.08444156
eigenvalues EBANDS = -5288.82080842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.52936323 eV
energy without entropy = -844.61380479 energy(sigma->0) = -844.55751042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.1874865E-01 (-0.5696773E-02)
number of electron 560.0000085 magnetization
augmentation part 41.6664231 magnetization
Broyden mixing:
rms(total) = 0.10248E+00 rms(broyden)= 0.10238E+00
rms(prec ) = 0.11654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
2.5452 1.1213 1.1213 0.8267 0.8267 0.4668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -77921.16354361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.40966338
PAW double counting = 82240.33771427 -81843.88492438
entropy T*S EENTRO = 0.09743784
eigenvalues EBANDS = -5284.84828913
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.51061459 eV
energy without entropy = -844.60805242 energy(sigma->0) = -844.54309386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3795
total energy-change (2. order) : 0.1933340E-01 (-0.2123505E-02)
number of electron 560.0000081 magnetization
augmentation part 41.6662764 magnetization
Broyden mixing:
rms(total) = 0.12637E+00 rms(broyden)= 0.12578E+00
rms(prec ) = 0.14538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0901
2.5489 1.0009 1.0009 1.1366 1.1366 0.5826 0.2244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -77933.72165118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.53628030
PAW double counting = 82090.46181931 -81693.94302422
entropy T*S EENTRO = 0.13422684
eigenvalues EBANDS = -5272.50025928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.49128118 eV
energy without entropy = -844.62550802 energy(sigma->0) = -844.53602346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.1572068E-01 (-0.4469662E-02)
number of electron 560.0000084 magnetization
augmentation part 41.6683828 magnetization
Broyden mixing:
rms(total) = 0.76776E-01 rms(broyden)= 0.75730E-01
rms(prec ) = 0.89956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0707
2.5395 1.6354 1.0304 1.0304 0.8268 0.8268 0.4385 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -77937.90605651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.60090873
PAW double counting = 81963.32844700 -81566.77118548
entropy T*S EENTRO = 0.12995853
eigenvalues EBANDS = -5268.39895984
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.47556050 eV
energy without entropy = -844.60551903 energy(sigma->0) = -844.51888001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.1015394E-02 (-0.2974971E-02)
number of electron 560.0000085 magnetization
augmentation part 41.6634529 magnetization
Broyden mixing:
rms(total) = 0.58851E-01 rms(broyden)= 0.58138E-01
rms(prec ) = 0.74505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0253
2.5397 1.6439 0.8451 0.8451 0.9507 0.8990 0.8990 0.3642 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -77951.38105503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.75341939
PAW double counting = 81787.26191294 -81390.67982801
entropy T*S EENTRO = 0.13746775
eigenvalues EBANDS = -5255.10981997
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.47657589 eV
energy without entropy = -844.61404364 energy(sigma->0) = -844.52239847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.7228617E-02 (-0.3562871E-02)
number of electron 560.0000084 magnetization
augmentation part 41.6637084 magnetization
Broyden mixing:
rms(total) = 0.30665E-01 rms(broyden)= 0.30281E-01
rms(prec ) = 0.40308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0417
2.5337 2.0726 1.0000 1.0000 1.0470 1.0470 0.5424 0.5424 0.3825 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -77957.96500603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.79103001
PAW double counting = 81715.99171651 -81319.38363411
entropy T*S EENTRO = 0.13966222
eigenvalues EBANDS = -5248.58444292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.46934728 eV
energy without entropy = -844.60900950 energy(sigma->0) = -844.51590135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.1025139E-02 (-0.1151287E-02)
number of electron 560.0000084 magnetization
augmentation part 41.6631078 magnetization
Broyden mixing:
rms(total) = 0.25213E-01 rms(broyden)= 0.25073E-01
rms(prec ) = 0.35738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0511
2.5239 2.3470 0.9489 0.9489 1.0553 1.0553 0.7906 0.7906 0.5217 0.3256
0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -77967.86635373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87442773
PAW double counting = 81617.73469725 -81221.10177866
entropy T*S EENTRO = 0.14262090
eigenvalues EBANDS = -5238.79326267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.46832214 eV
energy without entropy = -844.61094304 energy(sigma->0) = -844.51586244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) : 0.8763758E-03 (-0.7416302E-03)
number of electron 560.0000084 magnetization
augmentation part 41.6635865 magnetization
Broyden mixing:
rms(total) = 0.12577E-01 rms(broyden)= 0.12351E-01
rms(prec ) = 0.19387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0900
2.5685 2.5685 0.8981 0.8981 1.1891 1.1891 1.0145 1.0145 0.5780 0.5780
0.3299 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -77978.88553481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.93035895
PAW double counting = 81559.88410656 -81163.22702009
entropy T*S EENTRO = 0.14392517
eigenvalues EBANDS = -5227.85460859
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.46744576 eV
energy without entropy = -844.61137093 energy(sigma->0) = -844.51542082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1919516E-02 (-0.3369195E-03)
number of electron 560.0000084 magnetization
augmentation part 41.6643933 magnetization
Broyden mixing:
rms(total) = 0.13309E-01 rms(broyden)= 0.13276E-01
rms(prec ) = 0.17541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1015
3.0633 2.5681 1.3785 0.9575 0.9575 1.0972 0.9741 0.8139 0.8139 0.5566
0.5566 0.3274 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -77987.94498804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.96631862
PAW double counting = 81543.85027518 -81147.18303620
entropy T*S EENTRO = 0.14555285
eigenvalues EBANDS = -5218.84481473
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.46936528 eV
energy without entropy = -844.61491812 energy(sigma->0) = -844.51788289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) :-0.2491569E-02 (-0.2198737E-03)
number of electron 560.0000084 magnetization
augmentation part 41.6645671 magnetization
Broyden mixing:
rms(total) = 0.24778E-01 rms(broyden)= 0.24718E-01
rms(prec ) = 0.29645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0976
3.1070 2.5818 1.2717 1.2717 1.1976 1.1976 0.8770 0.8770 0.7700 0.5672
0.5672 0.5005 0.3262 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -77994.69323962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99172413
PAW double counting = 81533.93277651 -81137.25885545
entropy T*S EENTRO = 0.14563627
eigenvalues EBANDS = -5212.13122574
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.47185684 eV
energy without entropy = -844.61749311 energy(sigma->0) = -844.52040227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) :-0.1194351E-02 (-0.2198604E-03)
number of electron 560.0000084 magnetization
augmentation part 41.6638989 magnetization
Broyden mixing:
rms(total) = 0.59677E-02 rms(broyden)= 0.56004E-02
rms(prec ) = 0.82646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1566
3.1802 2.7260 2.2607 1.3001 1.1028 1.1028 0.9441 0.9441 0.8397 0.8397
0.5463 0.5463 0.2544 0.3243 0.4370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -77998.77487675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00563623
PAW double counting = 81550.23759338 -81153.56716817
entropy T*S EENTRO = 0.14726997
eigenvalues EBANDS = -5208.06283291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.47305120 eV
energy without entropy = -844.62032117 energy(sigma->0) = -844.52214119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3207398E-02 (-0.1336738E-03)
number of electron 560.0000084 magnetization
augmentation part 41.6623384 magnetization
Broyden mixing:
rms(total) = 0.13427E-01 rms(broyden)= 0.13346E-01
rms(prec ) = 0.16043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
3.9071 2.6509 2.5632 1.1317 1.1317 0.8489 0.8489 1.0836 1.0836 1.0399
0.5746 0.5746 0.5687 0.2544 0.3251 0.4750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -78003.50686142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01898363
PAW double counting = 81579.82997700 -81183.16508014
entropy T*S EENTRO = 0.14761711
eigenvalues EBANDS = -5203.34222182
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.47625859 eV
energy without entropy = -844.62387570 energy(sigma->0) = -844.52546430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.1325579E-02 (-0.6719026E-04)
number of electron 560.0000084 magnetization
augmentation part 41.6626884 magnetization
Broyden mixing:
rms(total) = 0.57937E-02 rms(broyden)= 0.57566E-02
rms(prec ) = 0.65683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2397
4.9048 2.5558 2.3252 1.4013 1.4013 1.0536 1.0536 0.8800 0.8800 0.9109
0.9109 0.6130 0.5670 0.5670 0.2544 0.3251 0.4713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -78006.14969472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02177100
PAW double counting = 81586.73833237 -81190.07171135
entropy T*S EENTRO = 0.14738669
eigenvalues EBANDS = -5200.70499521
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.47758417 eV
energy without entropy = -844.62497086 energy(sigma->0) = -844.52671307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.1130739E-02 (-0.7913370E-04)
number of electron 560.0000084 magnetization
augmentation part 41.6631746 magnetization
Broyden mixing:
rms(total) = 0.89979E-02 rms(broyden)= 0.89083E-02
rms(prec ) = 0.10936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
5.5654 2.6709 2.4729 1.3872 1.3872 1.0647 1.0647 1.0024 1.0024 0.8560
0.8560 0.7460 0.7460 0.5631 0.5631 0.2544 0.3250 0.4601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -78007.90640297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02274706
PAW double counting = 81582.36452047 -81185.69592236
entropy T*S EENTRO = 0.14701672
eigenvalues EBANDS = -5198.95200088
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.47871491 eV
energy without entropy = -844.62573163 energy(sigma->0) = -844.52772048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.3861056E-03 (-0.3936442E-04)
number of electron 560.0000084 magnetization
augmentation part 41.6629201 magnetization
Broyden mixing:
rms(total) = 0.17192E-02 rms(broyden)= 0.15822E-02
rms(prec ) = 0.19726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
6.2860 2.7770 2.4310 1.6651 1.6651 0.9936 0.9936 0.8482 0.8482 1.0993
1.0993 0.9477 0.7440 0.7440 0.5672 0.5672 0.2544 0.3250 0.4584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -78008.76070497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02305465
PAW double counting = 81586.45524347 -81189.78872613
entropy T*S EENTRO = 0.14750661
eigenvalues EBANDS = -5198.09680171
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.47910102 eV
energy without entropy = -844.62660763 energy(sigma->0) = -844.52826989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.4760617E-03 (-0.4309683E-05)
number of electron 560.0000084 magnetization
augmentation part 41.6629556 magnetization
Broyden mixing:
rms(total) = 0.87398E-03 rms(broyden)= 0.86680E-03
rms(prec ) = 0.10531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
6.9846 3.0379 2.4586 2.4586 1.1717 1.1717 0.9620 0.9620 0.8664 0.8664
1.0700 0.9719 0.9719 0.7699 0.7699 0.5670 0.5670 0.2544 0.3250 0.4586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -78009.26471098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02134939
PAW double counting = 81585.74470674 -81189.07844875
entropy T*S EENTRO = 0.14736119
eigenvalues EBANDS = -5197.59116172
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.47957708 eV
energy without entropy = -844.62693827 energy(sigma->0) = -844.52869748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.1773517E-03 (-0.2233746E-05)
number of electron 560.0000084 magnetization
augmentation part 41.6629424 magnetization
Broyden mixing:
rms(total) = 0.14453E-02 rms(broyden)= 0.14408E-02
rms(prec ) = 0.16828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4018
7.4013 3.1528 2.5754 2.1916 1.2501 1.2501 1.1794 1.1794 0.9963 0.9963
0.8554 0.8554 1.0615 0.7752 0.7752 0.7707 0.5668 0.5668 0.2544 0.3250
0.4587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -78009.42359229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02096915
PAW double counting = 81585.94776877 -81189.28163247
entropy T*S EENTRO = 0.14720969
eigenvalues EBANDS = -5197.43180432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.47975443 eV
energy without entropy = -844.62696412 energy(sigma->0) = -844.52882433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.6080187E-04 (-0.1217226E-05)
number of electron 560.0000084 magnetization
augmentation part 41.6629643 magnetization
Broyden mixing:
rms(total) = 0.91583E-03 rms(broyden)= 0.91406E-03
rms(prec ) = 0.10131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4113
7.5816 3.3271 2.6094 2.3493 1.7243 0.9830 0.9830 0.8518 0.8518 1.1288
1.1288 0.9322 0.9322 0.9696 0.9696 0.7769 0.7769 0.5672 0.5672 0.2544
0.3250 0.4586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -78009.47899909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02111035
PAW double counting = 81586.75808492 -81190.09195192
entropy T*S EENTRO = 0.14717297
eigenvalues EBANDS = -5197.37655951
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.47981523 eV
energy without entropy = -844.62698820 energy(sigma->0) = -844.52887289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3222979E-04 (-0.3588817E-06)
number of electron 560.0000084 magnetization
augmentation part 41.6629373 magnetization
Broyden mixing:
rms(total) = 0.83057E-03 rms(broyden)= 0.83027E-03
rms(prec ) = 0.92661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
7.7373 3.6786 2.6850 2.4701 1.8623 1.2377 1.2377 0.9922 0.9922 0.8580
0.8580 1.1204 1.1204 0.9922 0.9922 0.7662 0.7662 0.5668 0.5668 0.6423
0.2544 0.3250 0.4586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -78009.47923787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02127544
PAW double counting = 81586.29780180 -81189.63168665
entropy T*S EENTRO = 0.14712002
eigenvalues EBANDS = -5197.37644726
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.47984746 eV
energy without entropy = -844.62696748 energy(sigma->0) = -844.52888747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1703259E-04 (-0.7326702E-06)
number of electron 560.0000084 magnetization
augmentation part 41.6628889 magnetization
Broyden mixing:
rms(total) = 0.38266E-03 rms(broyden)= 0.37142E-03
rms(prec ) = 0.43673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4290
7.8102 3.8270 2.5308 2.3181 2.3181 1.2509 1.2509 1.2614 0.9921 0.9921
0.8539 0.8539 1.0887 1.0887 0.8514 0.8514 0.7053 0.7053 0.2544 0.3250
0.5658 0.5658 0.4586 0.5756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -78009.49414886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02173035
PAW double counting = 81586.08136254 -81189.41534901
entropy T*S EENTRO = 0.14713892
eigenvalues EBANDS = -5197.36192549
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.47986449 eV
energy without entropy = -844.62700341 energy(sigma->0) = -844.52891080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.4841590E-05 (-0.2583178E-06)
number of electron 560.0000084 magnetization
augmentation part 41.6628889 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.82415606
-Hartree energ DENC = -78009.49124685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02179233
PAW double counting = 81586.35691426 -81189.69097996
entropy T*S EENTRO = 0.14714095
eigenvalues EBANDS = -5197.36481711
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.47986934 eV
energy without entropy = -844.62701029 energy(sigma->0) = -844.52891632
--------------------------------------------------------------------------------------------------------
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 -90.1079 2 -90.1159 3 -90.1407 4 -89.9078 5 -89.9623
6 -90.1010 7 -90.3219 8 -90.0316 9 -90.0620 10 -89.9444
11 -89.9067 12 -90.2456 13 -90.0983 14 -90.1176 15 -90.2360
16 -90.0766 17 -91.0261 18 -89.9113 19 -90.1922 20 -90.0673
21 -90.3078 22 -90.0209 23 -89.9903 24 -90.6038 25 -89.9118
26 -90.3629 27 -90.0779 28 -91.0420 29 -90.6799 30 -90.5360
31 -91.1153 32 -75.4606 33 -76.1143 34 -75.9870 35 -76.0577
36 -76.4524 37 -75.9557 38 -75.9772 39 -75.6142 40 -75.9790
41 -76.0795 42 -75.9991 43 -75.7034 44 -75.9806 45 -76.2636
46 -75.9568 47 -76.6143 48 -75.4416 49 -75.9107 50 -75.9378
51 -75.9271 52 -76.4360 53 -76.0507 54 -75.9980 55 -76.1183
56 -75.9853 57 -76.1315 58 -75.9946 59 -76.1743 60 -75.9288
61 -75.8935 62 -76.4236 63 -75.4485 64 -76.2886 65 -75.9470
66 -76.7694 67 -76.4844 68 -76.2188 69 -75.9391 70 -76.4539
71 -75.9971 72 -76.2215 73 -75.9906 74 -76.3760 75 -76.0275
76 -76.5704 77 -76.0735 78 -76.1679 79 -75.4452 80 -75.8889
81 -75.9217 82 -76.3590 83 -76.4872 84 -76.0108 85 -75.9745
86 -76.7886 87 -76.0058 88 -76.3478 89 -76.0024 90 -76.2880
91 -75.9476 92 -76.0439 93 -75.9657 94 -75.9838 95 -76.1367
96 -76.2858 97 -76.1852 98 -76.2326 99 -75.7833 100 -76.0020
101 -76.0965 102 -38.9392 103 -40.6801 104 -38.9512 105 -40.6561
106 -38.9215 107 -40.7070 108 -38.9381 109 -40.7106 110 -40.2295
111 -40.2572 112 -40.4182 113 -40.1018 114 -39.9062 115 -40.3041
116 -40.6690 117 -39.6577
E-fermi : -2.2937 XC(G=0): -6.1412 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2439 2.00000
2 -21.6904 2.00000
3 -21.6300 2.00000
4 -21.5235 2.00000
5 -21.5022 2.00000
6 -21.4180 2.00000
7 -21.3786 2.00000
8 -21.3340 2.00000
9 -21.2986 2.00000
10 -21.2766 2.00000
11 -21.2736 2.00000
12 -21.2508 2.00000
13 -21.2220 2.00000
14 -21.0919 2.00000
15 -21.0906 2.00000
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25 -20.5964 2.00000
26 -20.5089 2.00000
27 -20.4818 2.00000
28 -20.4611 2.00000
29 -20.3971 2.00000
30 -20.3598 2.00000
31 -20.3270 2.00000
32 -20.2955 2.00000
33 -20.2726 2.00000
34 -20.2360 2.00000
35 -20.1842 2.00000
36 -20.1279 2.00000
37 -20.1050 2.00000
38 -20.1023 2.00000
39 -20.0494 2.00000
40 -20.0428 2.00000
41 -20.0007 2.00000
42 -19.9658 2.00000
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44 -19.9035 2.00000
45 -19.8680 2.00000
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47 -19.8027 2.00000
48 -19.7941 2.00000
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50 -19.7457 2.00000
51 -19.7258 2.00000
52 -19.7070 2.00000
53 -19.6981 2.00000
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55 -19.6671 2.00000
56 -19.6615 2.00000
57 -19.6554 2.00000
58 -19.6361 2.00000
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60 -19.6216 2.00000
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67 -19.5393 2.00000
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74 -11.0021 2.00000
75 -10.7611 2.00000
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78 -10.7012 2.00000
79 -10.6637 2.00000
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83 -9.9533 2.00000
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85 -9.8784 2.00000
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90 -9.6511 2.00000
91 -9.5516 2.00000
92 -9.4984 2.00000
93 -9.3179 2.00000
94 -8.9627 2.00000
95 -8.8952 2.00000
96 -8.8818 2.00000
97 -8.7840 2.00000
98 -8.7435 2.00000
99 -8.7147 2.00000
100 -8.6483 2.00000
101 -8.5689 2.00000
102 -8.5191 2.00000
103 -8.4888 2.00000
104 -8.3839 2.00000
105 -8.3286 2.00000
106 -8.2838 2.00000
107 -8.2102 2.00000
108 -8.0996 2.00000
109 -8.0222 2.00000
110 -8.0032 2.00000
111 -8.0012 2.00000
112 -7.9762 2.00000
113 -7.9572 2.00000
114 -7.9118 2.00000
115 -7.8663 2.00000
116 -7.8365 2.00000
117 -7.8180 2.00000
118 -7.8003 2.00000
119 -7.7749 2.00000
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122 -7.6901 2.00000
123 -7.6494 2.00000
124 -7.6246 2.00000
125 -7.6019 2.00000
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139 -6.9350 2.00000
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145 -5.7229 2.00000
146 -5.6707 2.00000
147 -5.6449 2.00000
148 -5.5811 2.00000
149 -5.5279 2.00000
150 -5.4903 2.00000
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152 -5.4186 2.00000
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154 -5.3396 2.00000
155 -5.3252 2.00000
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157 -5.2913 2.00000
158 -5.2729 2.00000
159 -5.2651 2.00000
160 -5.2336 2.00000
161 -5.2076 2.00000
162 -5.1768 2.00000
163 -5.1493 2.00000
164 -5.1152 2.00000
165 -5.1092 2.00000
166 -5.0815 2.00000
167 -5.0300 2.00000
168 -4.9600 2.00000
169 -4.9484 2.00000
170 -4.9198 2.00000
171 -4.8921 2.00000
172 -4.8778 2.00000
173 -4.8594 2.00000
174 -4.8330 2.00000
175 -4.8131 2.00000
176 -4.8067 2.00000
177 -4.7532 2.00000
178 -4.7323 2.00000
179 -4.7142 2.00000
180 -4.6789 2.00000
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182 -4.6531 2.00000
183 -4.6443 2.00000
184 -4.5890 2.00000
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191 -4.4631 2.00000
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194 -4.3956 2.00000
195 -4.3798 2.00000
196 -4.3453 2.00000
197 -4.3313 2.00000
198 -4.3105 2.00000
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200 -4.2521 2.00000
201 -4.2290 2.00000
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205 -4.1430 2.00000
206 -4.1165 2.00000
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208 -4.0893 2.00000
209 -4.0764 2.00000
210 -4.0479 2.00000
211 -4.0279 2.00000
212 -4.0110 2.00000
213 -3.9845 2.00000
214 -3.9418 2.00000
215 -3.9100 2.00000
216 -3.8769 2.00000
217 -3.8653 2.00000
218 -3.8321 2.00000
219 -3.7990 2.00000
220 -3.7766 2.00000
221 -3.7715 2.00000
222 -3.7482 2.00000
223 -3.7338 2.00000
224 -3.6833 2.00000
225 -3.6642 2.00000
226 -3.6564 2.00000
227 -3.6190 2.00000
228 -3.6118 2.00000
229 -3.5856 2.00000
230 -3.5812 2.00000
231 -3.5637 2.00000
232 -3.5515 2.00000
233 -3.5468 2.00000
234 -3.5219 2.00000
235 -3.4689 2.00000
236 -3.4471 2.00000
237 -3.4129 2.00000
238 -3.4001 2.00000
239 -3.3913 2.00000
240 -3.3621 2.00000
241 -3.3558 2.00000
242 -3.3378 2.00000
243 -3.2962 2.00000
244 -3.2786 2.00000
245 -3.2572 2.00000
246 -3.2334 2.00000
247 -3.1874 2.00000
248 -3.1790 2.00000
249 -3.1570 2.00000
250 -3.1386 2.00000
251 -3.1241 2.00000
252 -3.1115 2.00000
253 -3.1084 2.00000
254 -3.0698 2.00000
255 -3.0280 2.00000
256 -2.9875 2.00001
257 -2.9831 2.00001
258 -2.9739 2.00002
259 -2.9536 2.00003
260 -2.9457 2.00004
261 -2.9373 2.00005
262 -2.9262 2.00007
263 -2.8831 2.00025
264 -2.8782 2.00029
265 -2.8585 2.00048
266 -2.8485 2.00062
267 -2.7812 2.00305
268 -2.7333 2.00800
269 -2.6949 2.01567
270 -2.6613 2.02600
271 -2.6337 2.03710
272 -2.5626 2.06718
273 -2.5351 2.07082
274 -2.5278 2.06995
275 -2.5074 2.06173
276 -2.4907 2.04699
277 -2.4479 1.96448
278 -2.4359 1.92741
279 -2.3924 1.73326
280 -2.3832 1.68027
281 2.4708 -0.00000
282 3.1199 0.00000
283 3.3140 0.00000
284 3.7899 0.00000
285 4.2858 0.00000
286 4.3998 0.00000
287 4.4207 0.00000
288 4.4445 0.00000
289 4.6020 0.00000
290 4.6501 0.00000
291 4.8298 0.00000
292 4.9781 0.00000
293 5.1200 0.00000
294 5.1963 0.00000
295 5.2688 0.00000
296 5.3393 0.00000
297 5.3665 0.00000
298 5.4281 0.00000
299 5.4591 0.00000
300 5.4727 0.00000
301 5.5218 0.00000
302 5.5997 0.00000
303 5.7139 0.00000
304 5.7693 0.00000
305 5.8165 0.00000
306 5.8250 0.00000
307 5.9595 0.00000
308 6.0149 0.00000
309 6.0780 0.00000
310 6.1065 0.00000
311 6.2092 0.00000
312 6.2528 0.00000
313 6.2640 0.00000
314 6.2940 0.00000
315 6.3613 0.00000
316 6.3935 0.00000
317 6.4522 0.00000
318 6.4644 0.00000
319 6.4808 0.00000
320 6.5248 0.00000
321 6.5913 0.00000
322 6.6073 0.00000
323 6.6325 0.00000
324 6.6432 0.00000
325 6.6868 0.00000
326 6.7097 0.00000
327 6.7494 0.00000
328 6.7994 0.00000
329 6.8140 0.00000
330 6.8454 0.00000
331 6.8862 0.00000
332 6.9109 0.00000
333 6.9294 0.00000
334 6.9782 0.00000
335 6.9995 0.00000
336 7.0247 0.00000
337 7.0440 0.00000
338 7.0657 0.00000
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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 57525.43621 57481.52574-68999.32629 -43.94128 348.73303 -85.23535
Hartree 67591.71826 67276.58070-56859.24052 10.11963 386.07432 -56.30570
E(xc) -2609.81589 -2608.29677 -2609.18526 0.69545 -0.15190 -0.14818
Local ************************117967.73311 50.95261 -755.75601 117.01721
n-local -803.04342 -797.01739 -783.88173 -10.68154 -4.03695 -0.37655
augment 336.04414 332.06364 329.46653 0.33275 1.68383 1.61163
Kinetic 10535.50071 10471.26628 10427.88924 3.70358 24.09335 22.82389
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.6072292 -30.3266320 -42.9477318 11.1812041 0.6396699 -0.6130565
in kB -17.7231510 -21.8425031 -30.9327446 8.0531687 0.4607169 -0.4415488
external PRESSURE = -23.4994662 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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0.549E+01 -.823E+02 0.643E+03 -.830E+01 0.102E+03 -.638E+03 0.275E+01 -.197E+02 -.510E+01 -.598E-04 -.402E-03 0.786E-03
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0.174E+02 0.205E+03 -.902E+03 -.246E+02 -.229E+03 0.917E+03 0.695E+01 0.245E+02 -.143E+02 0.422E-03 -.857E-03 -.579E-02
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0.450E+01 0.490E+02 0.702E+03 -.457E+01 -.641E+02 -.706E+03 0.158E+00 0.151E+02 0.362E+01 0.421E-03 0.421E-03 0.702E-03
0.448E+02 0.637E+02 -.179E+03 -.584E+02 -.776E+02 0.163E+03 0.129E+02 0.142E+02 0.174E+02 0.107E-03 0.557E-03 -.578E-02
0.116E+01 -.921E+02 0.655E+03 -.333E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.414E+01 -.480E-03 0.456E-03 0.796E-03
0.260E+02 0.171E+02 -.389E+03 -.362E+02 -.107E+02 0.401E+03 0.102E+02 -.637E+01 -.122E+02 -.143E-03 0.115E-02 -.642E-02
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0.389E+02 -.933E+02 -.629E+03 -.522E+02 0.897E+02 0.607E+03 0.136E+02 0.406E+01 0.225E+02 0.393E-02 0.892E-03 -.104E-01
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0.812E+02 -.136E+03 -.802E+03 -.816E+02 0.143E+03 0.812E+03 0.951E+00 -.780E+01 -.118E+02 -.510E-02 0.484E-03 -.900E-02
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0.913E+02 -.149E+03 -.697E+03 -.103E+03 0.172E+03 0.669E+03 0.120E+02 -.224E+02 0.276E+02 -.218E-02 0.347E-03 -.649E-02
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-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.193E-03 0.102E-03 0.107E-02
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.233E-03 -.672E-03 0.770E-03
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-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.202E-03 -.558E-03 0.909E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.205E-04 0.149E-03 0.116E-02
-.312E+02 0.388E+02 -.278E+02 0.367E+02 -.419E+02 0.234E+02 -.556E+01 0.310E+01 0.450E+01 -.359E-03 -.128E-03 -.116E-02
0.455E+02 0.544E+02 -.954E+02 -.514E+02 -.592E+02 0.920E+02 0.578E+01 0.467E+01 0.341E+01 0.284E-03 0.388E-03 -.830E-03
0.472E+02 -.753E+02 -.145E+03 -.521E+02 0.817E+02 0.145E+03 0.497E+01 -.651E+01 0.542E+00 0.242E-03 0.703E-03 -.526E-03
-.247E+02 0.750E+02 -.162E+03 0.271E+02 -.827E+02 0.162E+03 -.238E+01 0.776E+01 -.423E+00 -.780E-04 -.493E-03 -.738E-03
0.311E+02 -.421E+01 -.197E+03 -.355E+02 0.170E+01 0.204E+03 0.440E+01 0.251E+01 -.654E+01 -.494E-03 -.881E-04 -.530E-03
-.889E+02 -.264E+02 -.154E+03 0.966E+02 0.294E+02 0.155E+03 -.779E+01 -.272E+01 -.916E+00 0.366E-02 0.957E-03 0.806E-03
-.334E+02 0.205E+01 -.183E+03 0.384E+02 -.347E+01 0.190E+03 -.491E+01 0.187E+01 -.675E+01 0.556E-03 -.386E-05 0.337E-02
0.512E+02 -.532E+02 -.114E+03 -.543E+02 0.551E+02 0.108E+03 0.252E+01 -.152E+01 0.446E+01 -.165E-02 0.126E-02 -.135E-02
-----------------------------------------------------------------------------------------------
-.103E+03 -.754E+02 0.550E+02 0.320E-12 0.213E-13 0.242E-12 0.103E+03 0.755E+02 -.547E+02 -.618E-02 -.877E-02 -.286E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.026173 0.037174 0.010268
3.61639 1.20186 7.19583 -0.061176 -0.047694 0.013616
2.94804 0.85753 14.26110 0.137488 -0.036923 0.179048
0.95336 3.86737 3.50655 -0.024795 -0.003784 0.084596
0.88511 3.71588 10.83686 -0.103454 0.396708 -0.618631
3.39957 3.60760 5.35624 0.011740 0.009108 0.065322
3.34742 3.39338 12.58280 0.194895 0.239321 0.113602
1.23036 6.14443 8.94875 -0.050644 -0.150614 0.107742
3.67381 6.07690 7.18436 0.007597 0.013052 0.114145
3.19101 5.79062 14.47950 0.321642 -0.168952 0.196506
1.08088 8.72505 3.43409 0.014192 -0.016410 0.078461
0.83505 8.52989 10.86021 0.300424 -0.116256 -0.050916
3.47900 8.48857 5.35309 0.000202 -0.047472 0.097590
3.34551 8.17724 12.62884 -0.023578 -0.063402 -0.111795
6.06295 1.68164 9.06016 0.058381 -0.082210 -0.233685
8.44711 0.95776 7.22042 0.080239 -0.001739 -0.021711
7.93007 1.18610 14.44867 -0.192255 0.003783 0.044819
5.78885 3.58967 3.47989 0.011066 0.002171 0.059517
5.82152 4.13223 10.79981 -0.288205 0.872908 -0.304503
8.22723 3.38064 5.37634 0.030168 0.009829 0.094034
8.14166 3.44049 12.55623 0.049099 0.033966 -0.017954
6.13485 6.60862 9.02305 -0.044698 -0.075285 0.101562
8.50944 5.88563 7.14719 0.018730 0.035468 0.088400
7.93924 6.38640 15.26016 -0.150743 0.105920 0.028386
5.86005 8.46696 3.45793 0.006307 0.010575 0.075879
5.72428 9.00627 10.85230 0.348573 -0.652798 0.498471
8.32562 8.27961 5.30484 0.008278 -0.017254 0.112646
8.17348 8.34326 12.76164 0.004027 -0.071182 -0.001440
9.40220 3.77297 15.24586 0.049239 0.062381 -0.042807
5.28762 2.12588 15.24901 -0.090150 0.263927 0.007639
5.58090 5.02516 16.59721 -0.423834 -0.196809 -0.826907
0.67119 0.16173 2.42132 -0.008667 -0.013771 -0.031077
0.76780 0.29346 10.27278 -0.113789 0.008270 -0.058766
2.91128 2.35946 6.28834 -0.000947 0.037303 -0.018461
2.94881 1.82420 12.93785 -0.055962 0.054131 -0.038767
1.47831 2.63152 2.52086 0.011413 0.008346 -0.039302
1.49556 2.70844 9.72226 -0.030252 -0.095832 -0.020561
4.04844 4.78404 6.27610 0.012862 -0.108361 -0.062485
3.48222 4.28382 13.95722 0.045956 -0.140009 -0.077849
4.50654 3.02370 4.31286 0.059886 -0.022842 -0.046145
4.34341 3.66693 11.26079 -0.590815 -0.682714 1.377804
2.14386 4.25717 4.55451 -0.074660 0.020885 -0.050934
1.90848 3.96410 12.03826 0.010388 -0.057855 0.056070
2.57870 0.69806 8.34730 0.034662 0.000478 -0.025177
1.47001 0.70007 14.93205 0.008200 0.023017 -0.047649
0.11021 1.42344 7.87481 -0.025135 0.027171 -0.027514
8.73451 2.24855 15.42092 -0.022495 -0.007491 0.041199
0.46855 5.08377 2.57039 0.009464 -0.005597 -0.018707
0.66453 5.14960 10.10374 -0.257544 0.124615 -0.368886
2.97805 7.24526 6.28421 -0.022809 0.084097 -0.067635
3.67484 6.69952 13.19540 0.143002 0.063555 0.191455
1.58928 7.44464 2.49881 0.006309 -0.009624 -0.029217
1.37728 7.59736 9.65529 -0.032362 0.102542 0.058255
4.08337 9.68223 6.28579 0.017290 -0.061008 -0.039912
3.65260 9.19693 13.85667 -0.025963 0.071903 0.002427
4.61780 7.90053 4.34818 0.055943 0.008977 -0.040489
4.25961 8.49336 11.33067 0.211104 0.053634 -0.167345
2.24916 9.12422 4.50229 -0.068161 0.025017 -0.050166
1.79687 8.42945 12.17426 0.048351 -0.041160 0.015319
2.67365 5.63953 8.39714 0.033705 0.019561 -0.056806
0.25361 6.27231 7.66067 0.004572 0.046764 -0.059362
9.01731 5.25512 15.90854 -0.333328 0.029655 -0.046094
5.41072 9.63904 2.44869 0.023308 -0.016007 -0.024976
5.58200 0.79556 10.34351 0.071669 -0.049094 0.254121
7.93904 1.91280 6.00913 -0.026784 0.062643 -0.026437
7.63783 1.95153 13.02486 0.024552 0.030250 0.014920
6.31234 2.32119 2.53686 -0.011456 -0.002637 -0.029729
6.39338 3.17739 9.61049 0.072501 -0.047797 0.204601
8.53974 4.34863 6.64330 -0.016074 -0.107740 -0.088073
8.96641 4.17788 13.72606 -0.012743 0.003189 0.039133
9.47558 3.22251 4.35528 0.089118 -0.017004 -0.076628
9.19630 3.19497 11.41241 1.135370 -0.304232 -1.749606
6.95325 3.96298 4.55802 -0.066329 0.019670 -0.048968
6.85399 4.24979 12.05192 0.065471 -0.003892 0.064350
7.36775 0.96360 8.43014 -0.101936 0.029292 0.074360
6.50588 0.94755 15.25202 -0.228672 0.466337 0.100453
4.92637 1.82554 7.91693 0.049380 0.018791 0.061719
3.83012 1.44253 15.51823 0.218538 0.116391 -0.030504
5.37401 4.77851 2.47698 0.011771 0.008167 -0.045176
5.70209 5.65574 10.26315 -0.192798 0.039479 -0.317785
8.02405 6.79255 5.89061 -0.021234 0.078802 -0.067751
8.12745 6.99941 13.71851 -0.050809 -0.113173 0.209783
6.35244 7.18407 2.51896 0.015202 0.005819 -0.027681
6.29235 8.10836 9.62738 -0.016813 0.124790 -0.042995
8.64195 9.21814 6.59683 0.001575 -0.068115 -0.057160
8.63666 9.53359 13.90555 0.015258 0.019120 0.018380
9.57290 8.14634 4.28435 0.095093 -0.006544 -0.072777
9.10077 8.08767 11.38626 -0.750390 0.345567 1.711174
7.05564 8.87635 4.48975 -0.083346 0.048312 -0.073048
6.73097 8.83987 12.16284 0.049626 0.004587 0.063355
7.53745 6.07474 8.42896 -0.008774 -0.012967 -0.019069
6.47506 5.63780 15.32441 0.284131 0.428501 0.363929
5.04257 6.65376 7.83014 -0.023833 0.018305 -0.074840
4.01783 5.89719 15.94872 0.579704 -0.968775 -1.533529
5.44453 3.38704 16.26048 -0.445089 0.158078 -0.087829
5.27948 2.62579 13.66491 -0.046868 -0.080501 0.116188
8.08603 7.59666 16.37378 -0.128677 -0.140295 -0.127248
1.18193 3.56531 15.76752 -0.011468 -0.027509 0.001874
1.64826 6.29178 14.68162 0.229529 0.070836 0.230706
6.62169 4.78253 17.90302 -0.755983 0.516024 0.146842
4.28584 6.14661 18.09822 1.577883 -1.506189 2.078236
0.97890 1.10553 2.51757 0.000018 -0.002350 0.004655
1.91994 2.91559 1.70414 0.007269 -0.012211 0.016844
0.90863 5.97807 2.57133 -0.000210 -0.005505 0.009182
2.02044 7.69333 1.66475 0.001209 -0.011189 0.031095
5.74587 0.83143 2.53578 0.001268 -0.013003 -0.013154
6.68857 2.58671 1.68167 0.000799 -0.006547 0.022360
5.74850 5.70069 2.54215 0.005904 -0.005165 0.006717
6.74205 7.43679 1.66582 0.007494 -0.014230 0.028058
5.99296 2.22226 13.12001 -0.053258 -0.034730 0.050562
0.79313 0.14345 14.50196 -0.090380 -0.051650 -0.025951
7.48438 8.35777 16.28075 0.082038 -0.076299 -0.006826
1.44713 2.62235 15.80472 0.004126 0.024573 -0.012093
1.15113 5.98072 15.45819 -0.016269 -0.000920 0.112171
7.52839 5.12125 17.98348 -0.157026 0.272320 -0.343380
4.83978 5.95222 18.85818 0.033791 0.456061 0.214720
3.90621 6.34386 17.18534 -0.659179 0.429199 -1.422399
-----------------------------------------------------------------------------------
total drift: 0.029451 0.046721 0.038330
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.4798693363 eV
energy without entropy= -844.6270102877 energy(sigma->0) = -844.52891632
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.502 2.119
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.603 0.918 0.465 1.986
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.955 0.474 2.051
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.119
13 0.619 0.974 0.508 2.102
14 0.625 0.990 0.519 2.134
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.044
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.616 0.922 0.446 1.984
25 0.629 0.983 0.501 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.519 2.116
28 0.600 0.896 0.436 1.932
29 0.623 0.955 0.473 2.051
30 0.620 0.949 0.471 2.040
31 0.591 0.818 0.371 1.780
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.972 0.006 4.215
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.234 2.999 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.234 2.975 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.238 3.001 0.006 4.246
44 1.235 2.992 0.006 4.232
45 1.240 2.970 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.237 2.985 0.006 4.228
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.242 2.986 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.232
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.944 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 1.243 2.990 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.996 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.242 2.941 0.006 4.189
77 1.231 3.005 0.005 4.241
78 1.243 2.968 0.007 4.219
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.229 2.966 0.004 4.200
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.950 0.005 4.189
87 1.229 3.008 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.243 2.957 0.006 4.205
93 1.230 3.008 0.005 4.243
94 1.244 2.920 0.005 4.168
95 1.228 2.978 0.004 4.211
96 1.246 2.976 0.010 4.232
97 1.244 2.948 0.011 4.202
98 1.246 2.956 0.011 4.213
99 1.244 2.961 0.011 4.215
100 1.240 2.948 0.009 4.197
101 1.225 2.998 0.008 4.231
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.147 0.006 0.000 0.153
117 0.125 0.008 0.000 0.133
--------------------------------------------------
tot 108.04 239.01 15.93 362.97
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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): 1112.351
User time (sec): 898.484
System time (sec): 213.867
Elapsed time (sec): 1112.916
Maximum memory used (kb): 948708.
Average memory used (kb): N/A
Minor page faults: 354338
Major page faults: 0
Voluntary context switches: 25272