iterations/neb0_image05_iter36_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 07:34:55
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 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 0.089 0.609- 55 1.62 35 1.63 45 1.63 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 0.343 0.347 0.537- 39 1.63 43 1.64 35 1.65 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 0.331 0.591 0.617- 39 1.61 99 1.63 51 1.64 94 1.66
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 0.539- 51 1.61 55 1.62 57 1.62 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 0.812 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.67
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.353 0.536- 72 1.57 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 0.656 0.652- 92 1.61 97 1.64 82 1.66 62 1.68
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 0.855 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.541 0.222 0.651- 95 1.59 78 1.63 96 1.65 76 1.67
31 0.568 0.515 0.706- 95 1.65 92 1.67 100 1.67 94 1.73 101 2.17
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 0.302 0.188 0.553- 3 1.63 7 1.65
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.358 0.437 0.595- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.68
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 0.380 0.689 0.565- 14 1.61 10 1.64
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- 14 1.62 3 1.62
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 0.185 0.864 0.519- 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 0.922 0.538 0.679- 29 1.66 24 1.68
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 0.201 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 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.436 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.104 0.652- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 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 1.64 24 1.66
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 0.885 0.979 0.594- 17 1.67 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.68
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 0.666 0.584 0.655- 24 1.61 31 1.67
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.425 0.592 0.676- 10 1.66 31 1.73
95 0.550 0.350 0.693- 30 1.59 31 1.65
96 0.541 0.270 0.583- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.176 0.646 0.629- 114 0.97 10 1.63
100 0.666 0.504 0.764- 115 0.97 31 1.67
101 0.445 0.605 0.774- 116 0.97 117 1.12 31 2.17
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 0.614 0.227 0.560- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.149 0.269 0.674- 98 0.98
114 0.119 0.614 0.661- 99 0.97
115 0.762 0.529 0.763- 100 0.97
116 0.501 0.623 0.807- 101 0.97
117 0.408 0.649 0.733- 101 1.12
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
0.303419080 0.088828500 0.608814480
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343491340 0.347303800 0.536955970
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.330836210 0.591271000 0.617445200
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343687820 0.838758420 0.539297310
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.811706860 0.122601590 0.617150630
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836036500 0.353237140 0.536089590
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.814560060 0.656455250 0.651594550
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838969400 0.855298760 0.545179490
0.964500750 0.387600720 0.650880550
0.540867190 0.222137270 0.650686570
0.568413150 0.515428560 0.706079570
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302323700 0.187840680 0.552604700
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.358141070 0.436995350 0.595463070
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.196206660 0.406647050 0.513785460
0.264636230 0.071637870 0.356300840
0.151011750 0.071717930 0.636988340
0.011309780 0.146078830 0.336132900
0.895908220 0.231123790 0.658410020
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.380301720 0.688956610 0.564544720
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374556360 0.944026490 0.591333270
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184782740 0.863789460 0.519498860
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.921567890 0.538231200 0.678892660
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.784050770 0.200645380 0.556058260
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920407910 0.429161420 0.585927450
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703778580 0.436317330 0.514459170
0.756106810 0.098888730 0.359836870
0.665748920 0.104085430 0.651841300
0.505562790 0.187344010 0.337930610
0.393908750 0.148465020 0.662383500
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834124840 0.718098950 0.585889200
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.885402630 0.978940790 0.593822130
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.691132460 0.907114300 0.519253010
0.773522520 0.623413830 0.359786520
0.666192240 0.584474140 0.655333730
0.517488120 0.682834440 0.334225970
0.425052320 0.591593080 0.676467890
0.549768920 0.350085940 0.692977420
0.541241790 0.269512270 0.583138810
0.829220940 0.778998650 0.698904190
0.121216570 0.366141420 0.673024270
0.175626170 0.646361280 0.629406610
0.666390130 0.504139920 0.764343960
0.444947260 0.605224410 0.773799180
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
0.614237610 0.227306840 0.560317640
0.080676770 0.014519670 0.618984730
0.768871340 0.857490410 0.694915460
0.148579890 0.269228270 0.674481650
0.118773680 0.613815050 0.660618130
0.762352130 0.529457020 0.763447620
0.501276620 0.623172130 0.806915840
0.408006830 0.649386830 0.732649780
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
0.30341908 0.08882850 0.60881448
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34349134 0.34730380 0.53695597
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33083621 0.59127100 0.61744520
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34368782 0.83875842 0.53929731
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81170686 0.12260159 0.61715063
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83603650 0.35323714 0.53608959
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81456006 0.65645525 0.65159455
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83896940 0.85529876 0.54517949
0.96450075 0.38760072 0.65088055
0.54086719 0.22213727 0.65068657
0.56841315 0.51542856 0.70607957
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30232370 0.18784068 0.55260470
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35814107 0.43699535 0.59546307
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19620666 0.40664705 0.51378546
0.26463623 0.07163787 0.35630084
0.15101175 0.07171793 0.63698834
0.01130978 0.14607883 0.33613290
0.89590822 0.23112379 0.65841002
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38030172 0.68895661 0.56454472
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37455636 0.94402649 0.59133327
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18478274 0.86378946 0.51949886
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92156789 0.53823120 0.67889266
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78405077 0.20064538 0.55605826
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92040791 0.42916142 0.58592745
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70377858 0.43631733 0.51445917
0.75610681 0.09888873 0.35983687
0.66574892 0.10408543 0.65184130
0.50556279 0.18734401 0.33793061
0.39390875 0.14846502 0.66238350
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83412484 0.71809895 0.58588920
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88540263 0.97894079 0.59382213
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69113246 0.90711430 0.51925301
0.77352252 0.62341383 0.35978652
0.66619224 0.58447414 0.65533373
0.51748812 0.68283444 0.33422597
0.42505232 0.59159308 0.67646789
0.54976892 0.35008594 0.69297742
0.54124179 0.26951227 0.58313881
0.82922094 0.77899865 0.69890419
0.12121657 0.36614142 0.67302427
0.17562617 0.64636128 0.62940661
0.66639013 0.50413992 0.76434396
0.44494726 0.60522441 0.77379918
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
0.61423761 0.22730684 0.56031764
0.08067677 0.01451967 0.61898473
0.76887134 0.85749041 0.69491546
0.14857989 0.26922827 0.67448165
0.11877368 0.61381505 0.66061813
0.76235213 0.52945702 0.76344762
0.50127662 0.62317213 0.80691584
0.40800683 0.64938683 0.73264978
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95661261 0.86557333 14.26311082
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34708953 3.38423936 12.57963264
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.22377390 5.76153383 14.46530856
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34900410 8.17313045 12.63448480
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.90953139 1.19466913 14.45840747
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14660719 3.44205573 12.55933537
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.93733388 6.39671002 15.26534861
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17518630 8.33430481 12.77229063
9.39840395 3.77690545 15.24862124
5.27038298 2.16457664 15.24407674
5.53879963 5.02250083 16.54180622
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94593888 1.83037969 12.94624608
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48984119 4.25822253 13.95031826
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.91190048 3.96249898 12.03680135
2.57870011 0.69806233 8.34730206
1.47150682 0.69884246 14.92315899
0.11020612 1.42343886 7.87481402
8.73001639 2.25214417 15.42501926
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.70578166 6.71341367 13.22597305
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64979703 9.19889621 13.85356662
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80058215 8.41704091 12.17065305
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98005242 5.24469705 15.90487999
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.64004160 1.95515279 13.02715498
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96874921 4.18188621 13.72692080
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85784369 4.25161569 12.05258481
7.36774671 0.96360343 8.43014304
6.48727052 1.01424174 15.27112939
4.92636561 1.82553998 7.91693019
3.83837291 1.44669066 15.51810868
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12797936 6.99738596 13.72602469
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.62764656 9.53911232 13.91187484
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73461585 8.83921202 12.16489336
7.53745096 6.07474385 8.42896346
6.49159037 5.69530305 15.35294892
5.04256984 6.65375729 7.83013907
4.14184582 5.76467228 15.84807326
5.35712428 3.41134943 16.23485324
5.27403320 2.62621380 13.66158944
8.08019419 7.59081213 16.37370371
1.18117305 3.56779916 15.76739723
1.71135760 6.29835115 14.74553665
6.49351867 4.91250071 17.90680570
4.33570848 5.89750032 18.12831957
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
5.98532783 2.21495059 13.12694237
0.78614026 0.14148431 14.50137618
7.49212838 8.35566095 16.28025702
1.44780999 2.62344642 15.80154026
1.15736875 5.98121027 15.47675015
7.42860311 5.15919863 17.88580654
4.88459979 6.07238865 18.90416609
3.97574911 6.32783308 17.16428460
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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 1361 (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) : 0.4240711E+04 (-0.2386252E+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 = 46153.21881812
-Hartree energ DENC = -76259.67187517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34045636
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00409644
eigenvalues EBANDS = -1926.24013281
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4240.71127935 eV
energy without entropy = 4240.70718291 energy(sigma->0) = 4240.70991387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4667273E+04 (-0.4572067E+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 = 46153.21881812
-Hartree energ DENC = -76259.67187517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34045636
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01278738
eigenvalues EBANDS = -6593.52167298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.56156988 eV
energy without entropy = -426.57435726 energy(sigma->0) = -426.56583234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151077E+03 (-0.5128390E+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 = 46153.21881812
-Hartree energ DENC = -76259.67187517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34045636
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160611
eigenvalues EBANDS = -7108.62824004
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.66931821 eV
energy without entropy = -941.68092432 energy(sigma->0) = -941.67318691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1233132E+02 (-0.1228478E+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 = 46153.21881812
-Hartree energ DENC = -76259.67187517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34045636
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160318
eigenvalues EBANDS = -7120.95956142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.00064252 eV
energy without entropy = -954.01224570 energy(sigma->0) = -954.00451025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4050702E+00 (-0.4045241E+00)
number of electron 560.0000149 magnetization
augmentation part 51.9209791 magnetization
Broyden mixing:
rms(total) = 0.81215E+01 rms(broyden)= 0.81159E+01
rms(prec ) = 0.84336E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.21881812
-Hartree energ DENC = -76259.67187517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.34045636
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160286
eigenvalues EBANDS = -7121.36463126
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.40571268 eV
energy without entropy = -954.41731554 energy(sigma->0) = -954.40958030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1081831E+03 (-0.4703804E+02)
number of electron 560.0000128 magnetization
augmentation part 42.2821207 magnetization
Broyden mixing:
rms(total) = 0.37537E+01 rms(broyden)= 0.37514E+01
rms(prec ) = 0.37867E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.21881812
-Hartree energ DENC = -77573.98445518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.15986044
PAW double counting = 45878.02367801 -45481.43636904
entropy T*S EENTRO = 0.01159689
eigenvalues EBANDS = -5758.93289039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22259015 eV
energy without entropy = -846.23418704 energy(sigma->0) = -846.22645578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4626910E+00 (-0.1456161E+01)
number of electron 560.0000127 magnetization
augmentation part 41.5899786 magnetization
Broyden mixing:
rms(total) = 0.14565E+01 rms(broyden)= 0.14562E+01
rms(prec ) = 0.14848E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
1.2773 1.2773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.21881812
-Hartree energ DENC = -77790.97868034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.27359958
PAW double counting = 65480.90530519 -65084.03471354
entropy T*S EENTRO = 0.01159817
eigenvalues EBANDS = -5552.87299736
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.75989920 eV
energy without entropy = -845.77149737 energy(sigma->0) = -845.76376525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3505078E+00 (-0.9742238E-01)
number of electron 560.0000127 magnetization
augmentation part 41.8069381 magnetization
Broyden mixing:
rms(total) = 0.59433E+00 rms(broyden)= 0.59432E+00
rms(prec ) = 0.61225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5585
1.0862 1.0862 2.5033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.21881812
-Hartree energ DENC = -77896.07491925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.17665212
PAW double counting = 75430.06624987 -75033.24774690
entropy T*S EENTRO = 0.01162214
eigenvalues EBANDS = -5451.27723844
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.40939135 eV
energy without entropy = -845.42101349 energy(sigma->0) = -845.41326540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.6875605E-01 (-0.4286498E-01)
number of electron 560.0000127 magnetization
augmentation part 41.7287725 magnetization
Broyden mixing:
rms(total) = 0.86234E-01 rms(broyden)= 0.86188E-01
rms(prec ) = 0.98887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
2.5186 1.0347 1.0347 1.3882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.21881812
-Hartree energ DENC = -78031.54592618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10344805
PAW double counting = 83288.33966999 -82892.10405421
entropy T*S EENTRO = 0.01165612
eigenvalues EBANDS = -5321.08141820
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.34063530 eV
energy without entropy = -845.35229142 energy(sigma->0) = -845.34452068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3729682E-02 (-0.6730577E-02)
number of electron 560.0000127 magnetization
augmentation part 41.6899547 magnetization
Broyden mixing:
rms(total) = 0.57726E-01 rms(broyden)= 0.57697E-01
rms(prec ) = 0.68372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3925
2.5579 1.6610 1.0231 1.0231 0.6972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.21881812
-Hartree energ DENC = -78058.48004848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63176521
PAW double counting = 82843.56034779 -82447.28238011
entropy T*S EENTRO = 0.01168354
eigenvalues EBANDS = -5294.71426269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33690562 eV
energy without entropy = -845.34858916 energy(sigma->0) = -845.34080013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.5935311E-02 (-0.7024694E-03)
number of electron 560.0000127 magnetization
augmentation part 41.7019695 magnetization
Broyden mixing:
rms(total) = 0.31720E-01 rms(broyden)= 0.31716E-01
rms(prec ) = 0.43329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
2.5032 2.2657 1.0314 1.0314 1.0108 1.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.21881812
-Hartree energ DENC = -78073.63243559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77185025
PAW double counting = 82629.46922168 -82233.10545586
entropy T*S EENTRO = 0.01175017
eigenvalues EBANDS = -5279.78189007
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33097031 eV
energy without entropy = -845.34272048 energy(sigma->0) = -845.33488703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5611352E-02 (-0.6803488E-03)
number of electron 560.0000127 magnetization
augmentation part 41.7021959 magnetization
Broyden mixing:
rms(total) = 0.12287E-01 rms(broyden)= 0.12275E-01
rms(prec ) = 0.23692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
2.9593 2.5095 1.1571 1.1571 0.9313 0.9277 0.9277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.21881812
-Hartree energ DENC = -78095.67969862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92777123
PAW double counting = 82309.82640522 -81913.39332237
entropy T*S EENTRO = 0.01197401
eigenvalues EBANDS = -5257.95447755
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.32535896 eV
energy without entropy = -845.33733297 energy(sigma->0) = -845.32935030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.2839876E-03 (-0.5063565E-03)
number of electron 560.0000127 magnetization
augmentation part 41.7075601 magnetization
Broyden mixing:
rms(total) = 0.14369E-01 rms(broyden)= 0.14362E-01
rms(prec ) = 0.19518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5212
3.1606 2.5410 1.1694 1.1694 1.1675 1.1675 0.8971 0.8971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.21881812
-Hartree energ DENC = -78113.73077844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01967495
PAW double counting = 82219.19703912 -81822.71392055
entropy T*S EENTRO = 0.01236757
eigenvalues EBANDS = -5240.04544673
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.32507497 eV
energy without entropy = -845.33744255 energy(sigma->0) = -845.32919750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3491822E-02 (-0.3742746E-03)
number of electron 560.0000127 magnetization
augmentation part 41.7052766 magnetization
Broyden mixing:
rms(total) = 0.97695E-02 rms(broyden)= 0.97576E-02
rms(prec ) = 0.13078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6104
3.5187 2.4590 2.1746 1.1748 1.1748 1.0562 0.9240 1.0060 1.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.21881812
-Hartree energ DENC = -78125.26259604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05973329
PAW double counting = 82274.22654328 -81877.74761655
entropy T*S EENTRO = 0.01269874
eigenvalues EBANDS = -5228.55331862
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.32856679 eV
energy without entropy = -845.34126553 energy(sigma->0) = -845.33279971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4780527E-02 (-0.1381984E-03)
number of electron 560.0000127 magnetization
augmentation part 41.7040521 magnetization
Broyden mixing:
rms(total) = 0.40674E-02 rms(broyden)= 0.40583E-02
rms(prec ) = 0.59892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7505
5.0673 2.7842 2.4509 1.0919 1.0919 1.1103 1.1103 0.9138 0.9422 0.9422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.21881812
-Hartree energ DENC = -78136.24286992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09247987
PAW double counting = 82365.06208470 -81968.58840486
entropy T*S EENTRO = 0.01319612
eigenvalues EBANDS = -5217.60582233
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33334732 eV
energy without entropy = -845.34654343 energy(sigma->0) = -845.33774602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2410190E-02 (-0.5624395E-04)
number of electron 560.0000127 magnetization
augmentation part 41.7023432 magnetization
Broyden mixing:
rms(total) = 0.37621E-02 rms(broyden)= 0.37585E-02
rms(prec ) = 0.44836E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7400
5.6014 2.7691 2.4725 1.0252 1.0252 1.0820 1.0820 1.1172 1.1172 0.9242
0.9242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.21881812
-Hartree energ DENC = -78141.82691607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10187026
PAW double counting = 82377.87382943 -81981.40495738
entropy T*S EENTRO = 0.01363019
eigenvalues EBANDS = -5212.02920305
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33575751 eV
energy without entropy = -845.34938770 energy(sigma->0) = -845.34030091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1044937E-02 (-0.2598580E-04)
number of electron 560.0000127 magnetization
augmentation part 41.7028979 magnetization
Broyden mixing:
rms(total) = 0.26571E-02 rms(broyden)= 0.26543E-02
rms(prec ) = 0.32050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6796
5.6923 2.7384 2.4535 0.9874 0.9874 1.1887 1.1887 1.1583 1.0329 1.0329
0.8475 0.8475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.21881812
-Hartree energ DENC = -78143.04560569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09807304
PAW double counting = 82368.57182025 -81972.10237351
entropy T*S EENTRO = 0.01386562
eigenvalues EBANDS = -5210.80857127
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33680245 eV
energy without entropy = -845.35066807 energy(sigma->0) = -845.34142432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.7647875E-03 (-0.2795678E-05)
number of electron 560.0000127 magnetization
augmentation part 41.7030144 magnetization
Broyden mixing:
rms(total) = 0.12933E-02 rms(broyden)= 0.12914E-02
rms(prec ) = 0.18652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8797
7.2100 3.1251 2.5397 2.3918 0.9726 0.9726 1.1479 1.1479 1.0366 1.0366
1.0312 0.9120 0.9120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.21881812
-Hartree energ DENC = -78143.67407266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09505512
PAW double counting = 82358.29248295 -81961.82342510
entropy T*S EENTRO = 0.01407726
eigenvalues EBANDS = -5210.17767392
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33756723 eV
energy without entropy = -845.35164449 energy(sigma->0) = -845.34225965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.7889039E-03 (-0.6077628E-05)
number of electron 560.0000127 magnetization
augmentation part 41.7032870 magnetization
Broyden mixing:
rms(total) = 0.10959E-02 rms(broyden)= 0.10889E-02
rms(prec ) = 0.14094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7962
7.2770 3.1334 2.5548 2.3973 0.9541 0.9541 1.1117 1.1117 1.1345 0.9854
0.9854 0.9541 0.7965 0.7965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.21881812
-Hartree energ DENC = -78144.79672421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09097145
PAW double counting = 82354.62653212 -81958.15864814
entropy T*S EENTRO = 0.01456041
eigenvalues EBANDS = -5209.05103688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33835614 eV
energy without entropy = -845.35291654 energy(sigma->0) = -845.34320961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.6574025E-04 (-0.4692842E-05)
number of electron 560.0000127 magnetization
augmentation part 41.7032742 magnetization
Broyden mixing:
rms(total) = 0.97209E-03 rms(broyden)= 0.96864E-03
rms(prec ) = 0.12886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7312
7.3483 3.2153 2.6186 2.4187 0.9803 0.9803 1.1529 1.0593 1.0593 1.0205
1.0205 0.8703 0.8703 0.6765 0.6765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.21881812
-Hartree energ DENC = -78144.95263856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09207177
PAW double counting = 82354.60858754 -81958.14070197
entropy T*S EENTRO = 0.01477558
eigenvalues EBANDS = -5208.89650537
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33842188 eV
energy without entropy = -845.35319746 energy(sigma->0) = -845.34334707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.4244599E-04 (-0.4182525E-06)
number of electron 560.0000127 magnetization
augmentation part 41.7032877 magnetization
Broyden mixing:
rms(total) = 0.92158E-03 rms(broyden)= 0.92064E-03
rms(prec ) = 0.12525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7340
7.4725 3.2086 2.6543 2.4248 1.0882 1.0882 1.0034 1.0034 1.0877 1.0877
1.1395 1.0644 1.0644 0.8876 0.8876 0.5818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.21881812
-Hartree energ DENC = -78145.05782029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09215719
PAW double counting = 82354.29712339 -81957.82902907
entropy T*S EENTRO = 0.01488581
eigenvalues EBANDS = -5208.79177048
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33846432 eV
energy without entropy = -845.35335014 energy(sigma->0) = -845.34342626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2965965E-04 (-0.2551093E-06)
number of electron 560.0000127 magnetization
augmentation part 41.7033127 magnetization
Broyden mixing:
rms(total) = 0.99574E-03 rms(broyden)= 0.99385E-03
rms(prec ) = 0.13459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7033
7.4741 3.2387 1.3572 2.6274 2.4388 0.9217 0.9217 1.0213 1.0213 1.1195
1.1195 1.0862 1.0351 1.0351 0.9097 0.9097 0.7194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.21881812
-Hartree energ DENC = -78145.24068613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09253629
PAW double counting = 82354.67195593 -81958.20339634
entropy T*S EENTRO = 0.01511013
eigenvalues EBANDS = -5208.61000298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33849398 eV
energy without entropy = -845.35360411 energy(sigma->0) = -845.34353069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1905
total energy-change (2. order) : 0.1408748E-04 (-0.2972512E-06)
number of electron 560.0000127 magnetization
augmentation part 41.7032608 magnetization
Broyden mixing:
rms(total) = 0.89477E-03 rms(broyden)= 0.89317E-03
rms(prec ) = 0.11943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7648
7.5946 2.5295 3.3095 2.6239 2.4367 1.2151 1.2151 0.9972 0.9972 1.0932
1.0932 1.0986 1.0986 0.9752 0.9752 0.8949 0.8949 0.7234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.21881812
-Hartree energ DENC = -78145.05173322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09228379
PAW double counting = 82354.17921880 -81957.71094831
entropy T*S EENTRO = 0.01482060
eigenvalues EBANDS = -5208.79811067
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33847990 eV
energy without entropy = -845.35330049 energy(sigma->0) = -845.34342009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) :-0.6289640E-04 (-0.1934131E-05)
number of electron 560.0000127 magnetization
augmentation part 41.7031542 magnetization
Broyden mixing:
rms(total) = 0.96265E-03 rms(broyden)= 0.96063E-03
rms(prec ) = 0.11987E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9017
7.7430 5.0740 3.5066 2.8374 2.4010 1.6316 1.2755 1.2755 1.0990 1.0990
0.9460 0.9460 1.0275 1.0275 0.9719 0.9719 0.7880 0.7558 0.7558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.21881812
-Hartree energ DENC = -78144.96297379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09266927
PAW double counting = 82356.05729244 -81959.58855249
entropy T*S EENTRO = 0.01458914
eigenvalues EBANDS = -5208.88755648
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33854279 eV
energy without entropy = -845.35313194 energy(sigma->0) = -845.34340584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.4811156E-04 (-0.4273607E-05)
number of electron 560.0000127 magnetization
augmentation part 41.7031837 magnetization
Broyden mixing:
rms(total) = 0.11984E-02 rms(broyden)= 0.11896E-02
rms(prec ) = 0.13452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0113
7.7626 7.7848 3.6820 2.8161 2.4076 1.8126 1.2929 1.2929 0.9603 0.9603
1.0145 1.0145 0.9349 0.9349 1.0056 1.0056 0.9750 0.9750 0.8995 0.6942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.21881812
-Hartree energ DENC = -78144.46739921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09187488
PAW double counting = 82356.75446315 -81960.28507585
entropy T*S EENTRO = 0.01396197
eigenvalues EBANDS = -5209.38240497
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33859090 eV
energy without entropy = -845.35255288 energy(sigma->0) = -845.34324489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) :-0.4519054E-04 (-0.1363505E-04)
number of electron 560.0000127 magnetization
augmentation part 41.7032054 magnetization
Broyden mixing:
rms(total) = 0.19056E-02 rms(broyden)= 0.18975E-02
rms(prec ) = 0.20945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8069
8.0059 4.1397 3.7583 2.8260 2.4526 1.2016 1.4443 1.4443 1.3415 0.9044
0.9044 0.9948 0.9948 1.1428 1.0354 1.0354 0.9590 0.8887 0.8777 0.8777
0.7163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.21881812
-Hartree energ DENC = -78143.82112158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09095803
PAW double counting = 82357.78327940 -81961.31349188
entropy T*S EENTRO = 0.01328618
eigenvalues EBANDS = -5210.02753537
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33863609 eV
energy without entropy = -845.35192228 energy(sigma->0) = -845.34306482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.1650256E-04 (-0.9475547E-05)
number of electron 560.0000127 magnetization
augmentation part 41.7032973 magnetization
Broyden mixing:
rms(total) = 0.26779E-02 rms(broyden)= 0.26765E-02
rms(prec ) = 0.28584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7245
8.0135 3.4764 3.6973 1.7839 2.8389 2.4493 1.4217 1.4217 0.8917 0.8917
0.9786 0.9786 1.0709 1.0709 1.2691 1.2289 0.9979 0.8638 0.8638 0.8572
0.7357 0.1385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.21881812
-Hartree energ DENC = -78144.41700128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09138171
PAW double counting = 82357.05540519 -81960.58560105
entropy T*S EENTRO = 0.01385339
eigenvalues EBANDS = -5209.43264667
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33861959 eV
energy without entropy = -845.35247298 energy(sigma->0) = -845.34323739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2625
total energy-change (2. order) : 0.1899971E-05 (-0.2286722E-05)
number of electron 560.0000127 magnetization
augmentation part 41.7032973 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.21881812
-Hartree energ DENC = -78144.47856910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09151562
PAW double counting = 82356.97090588 -81960.50108810
entropy T*S EENTRO = 0.01392639
eigenvalues EBANDS = -5209.37129749
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33861769 eV
energy without entropy = -845.35254408 energy(sigma->0) = -845.34325982
--------------------------------------------------------------------------------------------------------
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 -90.1743 2 -90.2189 3 -89.9791 4 -89.9799 5 -89.9069
6 -90.1948 7 -90.1799 8 -90.0652 9 -90.1658 10 -90.0021
11 -89.9590 12 -90.2538 13 -90.1845 14 -90.1130 15 -90.3146
16 -90.1985 17 -90.9792 18 -89.9946 19 -90.2030 20 -90.1647
21 -90.2407 22 -90.1091 23 -90.0966 24 -90.3530 25 -89.9791
26 -90.3881 27 -90.1626 28 -91.0276 29 -90.5998 30 -90.2843
31 -90.5075 32 -75.4957 33 -76.1512 34 -76.0976 35 -75.8330
36 -76.5078 37 -75.9659 38 -76.0926 39 -75.6936 40 -76.0623
41 -76.0368 42 -76.0684 43 -75.5386 44 -76.0853 45 -76.0735
46 -76.0921 47 -76.5013 48 -75.5203 49 -75.8486 50 -76.0527
51 -75.9943 52 -76.4901 53 -76.0652 54 -76.1070 55 -75.9820
56 -76.0537 57 -76.1208 58 -76.0520 59 -76.1692 60 -76.0188
61 -75.9815 62 -76.3613 63 -75.5274 64 -76.3339 65 -76.0821
66 -76.6900 67 -76.5572 68 -76.2642 69 -76.0602 70 -76.3841
71 -76.0715 72 -76.1638 73 -76.0538 74 -76.3274 75 -76.1562
76 -76.5074 77 -76.1821 78 -76.0309 79 -75.5505 80 -75.9514
81 -76.0437 82 -76.3627 83 -76.5535 84 -76.0812 85 -76.1026
86 -76.7173 87 -76.0530 88 -76.3304 89 -76.0403 90 -76.2460
91 -76.0708 92 -75.7612 93 -76.0887 94 -76.1938 95 -76.0697
96 -76.1985 97 -76.0997 98 -76.1596 99 -75.9115 100 -75.5095
101 -75.9889 102 -38.9837 103 -40.7319 104 -39.0217 105 -40.7069
106 -38.9976 107 -40.7724 108 -39.0291 109 -40.7717 110 -40.2131
111 -40.0720 112 -40.4408 113 -40.0006 114 -40.0368 115 -39.8934
116 -40.2620 117 -38.8941
E-fermi : -1.8572 XC(G=0): -6.1326 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7477 2.00000
3 -21.6115 2.00000
4 -21.5573 2.00000
5 -21.5078 2.00000
6 -21.4133 2.00000
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100 -8.6608 2.00000
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105 -8.2944 2.00000
106 -8.2474 2.00000
107 -8.1365 2.00000
108 -8.0861 2.00000
109 -8.0772 2.00000
110 -8.0579 2.00000
111 -8.0407 2.00000
112 -8.0358 2.00000
113 -7.9767 2.00000
114 -7.9376 2.00000
115 -7.9188 2.00000
116 -7.8950 2.00000
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122 -7.6993 2.00000
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124 -7.6601 2.00000
125 -7.6460 2.00000
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128 -7.5606 2.00000
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148 -5.5568 2.00000
149 -5.5053 2.00000
150 -5.4786 2.00000
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154 -5.3971 2.00000
155 -5.3830 2.00000
156 -5.3395 2.00000
157 -5.3265 2.00000
158 -5.2903 2.00000
159 -5.2742 2.00000
160 -5.2485 2.00000
161 -5.2110 2.00000
162 -5.1943 2.00000
163 -5.1841 2.00000
164 -5.1622 2.00000
165 -5.1485 2.00000
166 -5.0774 2.00000
167 -5.0615 2.00000
168 -5.0165 2.00000
169 -4.9743 2.00000
170 -4.9592 2.00000
171 -4.9389 2.00000
172 -4.9021 2.00000
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180 -4.7077 2.00000
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205 -4.1805 2.00000
206 -4.1721 2.00000
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210 -4.0753 2.00000
211 -4.0657 2.00000
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215 -3.9282 2.00000
216 -3.9110 2.00000
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250 -3.1696 2.00000
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252 -3.1300 2.00000
253 -3.1118 2.00000
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255 -3.0526 2.00000
256 -3.0315 2.00000
257 -3.0266 2.00000
258 -3.0114 2.00000
259 -3.0070 2.00000
260 -2.9891 2.00000
261 -2.9612 2.00000
262 -2.9464 2.00000
263 -2.9271 2.00000
264 -2.8907 2.00000
265 -2.8493 2.00000
266 -2.8095 2.00000
267 -2.7901 2.00000
268 -2.7543 2.00000
269 -2.7416 2.00000
270 -2.7084 2.00000
271 -2.6885 2.00000
272 -2.6319 2.00000
273 -2.6108 2.00000
274 -2.5802 2.00000
275 -2.5415 2.00001
276 -2.5150 2.00003
277 -2.4822 2.00009
278 -2.4525 2.00021
279 -2.2901 2.00907
280 -2.0233 1.99495
281 2.6947 -0.00000
282 3.0851 -0.00000
283 3.6555 0.00000
284 4.0236 0.00000
285 4.3562 0.00000
286 4.3826 0.00000
287 4.4889 0.00000
288 4.6405 0.00000
289 4.7169 0.00000
290 4.8502 0.00000
291 4.9949 0.00000
292 5.0642 0.00000
293 5.0881 0.00000
294 5.2207 0.00000
295 5.2721 0.00000
296 5.3212 0.00000
297 5.3774 0.00000
298 5.4070 0.00000
299 5.5328 0.00000
300 5.5435 0.00000
301 5.5891 0.00000
302 5.6964 0.00000
303 5.7801 0.00000
304 5.8753 0.00000
305 5.9071 0.00000
306 5.9199 0.00000
307 5.9854 0.00000
308 6.0383 0.00000
309 6.0929 0.00000
310 6.1665 0.00000
311 6.2115 0.00000
312 6.2435 0.00000
313 6.2819 0.00000
314 6.3627 0.00000
315 6.3909 0.00000
316 6.4141 0.00000
317 6.4463 0.00000
318 6.4851 0.00000
319 6.5078 0.00000
320 6.5323 0.00000
321 6.6060 0.00000
322 6.6201 0.00000
323 6.6283 0.00000
324 6.6696 0.00000
325 6.6766 0.00000
326 6.7143 0.00000
327 6.7580 0.00000
328 6.7695 0.00000
329 6.8372 0.00000
330 6.8476 0.00000
331 6.8640 0.00000
332 6.9186 0.00000
333 6.9343 0.00000
334 6.9473 0.00000
335 6.9960 0.00000
336 7.0172 0.00000
337 7.0593 0.00000
338 7.0677 0.00000
339 7.1157 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1709 2.00000
2 -21.7055 2.00000
3 -21.6569 2.00000
4 -21.5874 2.00000
5 -21.5068 2.00000
6 -21.4565 2.00000
7 -21.4320 2.00000
8 -21.3507 2.00000
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11 -21.2789 2.00000
12 -21.2544 2.00000
13 -21.2505 2.00000
14 -21.2050 2.00000
15 -21.1601 2.00000
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17 -21.0161 2.00000
18 -20.9882 2.00000
19 -20.8408 2.00000
20 -20.8015 2.00000
21 -20.7909 2.00000
22 -20.7113 2.00000
23 -20.6536 2.00000
24 -20.5993 2.00000
25 -20.5702 2.00000
26 -20.5092 2.00000
27 -20.4995 2.00000
28 -20.4558 2.00000
29 -20.4228 2.00000
30 -20.3416 2.00000
31 -20.2704 2.00000
32 -20.2503 2.00000
33 -20.2246 2.00000
34 -20.2157 2.00000
35 -20.1840 2.00000
36 -20.1420 2.00000
37 -20.1090 2.00000
38 -20.0830 2.00000
39 -20.0200 2.00000
40 -19.9880 2.00000
41 -19.9714 2.00000
42 -19.9566 2.00000
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44 -19.9073 2.00000
45 -19.8789 2.00000
46 -19.8492 2.00000
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48 -19.8147 2.00000
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50 -19.7953 2.00000
51 -19.7840 2.00000
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56 -19.7368 2.00000
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60 -19.6960 2.00000
61 -19.6861 2.00000
62 -19.6794 2.00000
63 -19.6663 2.00000
64 -19.6552 2.00000
65 -19.6161 2.00000
66 -19.5942 2.00000
67 -19.5863 2.00000
68 -19.5357 2.00000
69 -19.3651 2.00000
70 -19.2204 2.00000
71 -11.3608 2.00000
72 -11.2641 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 57646.45661 57500.73738-68994.16366 -25.89937 364.31174 -96.46444
Hartree 67685.94152 67277.83096-56818.40631 24.60265 396.39459 -57.30337
E(xc) -2610.99122 -2609.62376 -2610.58818 0.72974 -0.12956 -0.32898
Local ************************117914.18901 21.61284 -776.32273 124.52418
n-local -802.86888 -794.89434 -782.65348 -10.46517 -4.24452 0.74983
augment 336.37704 331.96342 329.82425 -0.03993 1.40064 1.81633
Kinetic 10543.82509 10474.21821 10433.65386 -1.51277 21.17885 26.29180
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.1945442 -22.6357481 -44.5473228 9.0279854 2.5890177 -0.7146404
in kB -11.6639850 -16.3032082 -32.0848367 6.5023310 1.8647183 -0.5147137
external PRESSURE = -20.0173433 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.955E+01 -.145E+03 -.319E+03 0.231E+01 0.166E+03 0.332E+03 0.723E+01 -.210E+02 -.138E+02 0.120E-02 0.202E-02 0.468E-02
-.312E+02 0.591E+02 0.147E+03 0.364E+02 -.742E+02 -.135E+03 -.524E+01 0.152E+02 -.120E+02 -.365E-03 -.541E-03 -.247E-02
0.835E+01 0.210E+03 -.908E+03 -.150E+02 -.233E+03 0.923E+03 0.680E+01 0.230E+02 -.154E+02 0.143E-02 0.857E-03 0.134E-01
-.145E+02 -.616E+02 0.290E+03 0.179E+02 0.779E+02 -.299E+03 -.336E+01 -.163E+02 0.888E+01 0.105E-02 -.367E-03 -.345E-02
0.766E+02 0.130E+03 -.998E+03 -.886E+02 -.133E+03 0.103E+04 0.118E+02 0.325E+01 -.295E+02 0.525E-02 0.277E-02 0.181E-01
0.707E+02 -.470E+02 0.905E+03 -.928E+02 0.412E+02 -.928E+03 0.222E+02 0.591E+01 0.238E+02 0.303E-03 -.202E-03 -.101E-02
0.459E+02 -.588E+02 -.110E+03 -.570E+02 0.710E+02 0.125E+03 0.110E+02 -.121E+02 -.155E+02 0.189E-02 0.144E-02 -.128E-02
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.139E+02 -.330E-03 0.366E-03 -.148E-02
-.235E+02 0.435E+01 -.491E+03 0.255E+02 -.199E+02 0.480E+03 -.192E+01 0.156E+02 0.103E+02 -.173E-02 -.507E-03 0.935E-02
-.552E+02 0.820E+02 0.856E+03 0.508E+02 -.111E+03 -.840E+03 0.439E+01 0.289E+02 -.167E+02 0.784E-03 0.340E-03 -.223E-02
-.604E+02 -.364E+02 0.813E+02 0.755E+02 0.484E+02 -.941E+02 -.151E+02 -.119E+02 0.128E+02 0.603E-03 -.264E-04 -.158E-02
-.509E+02 0.348E+02 0.359E+03 0.615E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.119E-03 0.253E-03 -.182E-02
-.107E+03 0.582E+02 -.650E+03 0.125E+03 -.654E+02 0.657E+03 -.187E+02 0.730E+01 -.729E+01 -.219E-02 -.200E-02 0.784E-02
0.450E+01 0.491E+02 0.702E+03 -.456E+01 -.641E+02 -.706E+03 0.148E+00 0.150E+02 0.371E+01 0.321E-03 0.481E-03 -.124E-02
0.442E+02 0.630E+02 -.180E+03 -.581E+02 -.766E+02 0.165E+03 0.132E+02 0.140E+02 0.173E+02 -.255E-02 0.270E-03 0.248E-02
0.114E+01 -.921E+02 0.655E+03 -.331E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.406E+01 0.130E-03 0.537E-03 -.791E-03
0.245E+02 0.158E+02 -.388E+03 -.344E+02 -.925E+01 0.400E+03 0.993E+01 -.658E+01 -.122E+02 0.149E-02 -.128E-02 0.430E-02
-.363E+02 0.227E+02 0.127E+03 0.460E+02 -.301E+02 -.113E+03 -.974E+01 0.741E+01 -.145E+02 -.149E-02 0.722E-03 -.248E-02
0.276E+02 -.972E+02 -.630E+03 -.421E+02 0.951E+02 0.610E+03 0.144E+02 0.189E+01 0.197E+02 -.223E-02 -.311E-02 0.216E-01
-.231E+02 -.528E+02 0.302E+03 0.288E+02 0.659E+02 -.313E+03 -.566E+01 -.131E+02 0.112E+02 0.663E-03 0.423E-03 -.259E-02
0.985E+02 -.155E+03 -.804E+03 -.101E+03 0.162E+03 0.811E+03 0.179E+01 -.629E+01 -.711E+01 0.751E-02 -.274E-02 0.217E-01
0.195E+02 0.109E+03 -.934E+03 -.213E+02 -.112E+03 0.950E+03 0.188E+01 0.310E+01 -.161E+02 0.587E-02 0.107E-01 0.224E-01
-.124E+01 0.445E+01 -.484E+03 -.202E+02 0.187E+02 0.476E+03 0.213E+02 -.230E+02 0.753E+01 0.703E-02 0.355E-02 0.121E-01
-.893E+02 -.170E+03 -.947E+03 0.116E+03 0.162E+03 0.975E+03 -.268E+02 0.739E+01 -.271E+02 -.516E-02 -.684E-02 0.101E-01
-.888E+02 0.814E+01 -.924E+03 0.111E+03 0.227E+02 0.934E+03 -.219E+02 -.308E+02 -.103E+02 -.113E-02 0.462E-02 0.162E-01
0.959E+02 -.156E+03 -.716E+03 -.105E+03 0.180E+03 0.691E+03 0.955E+01 -.240E+02 0.248E+02 0.461E-05 0.751E-04 0.143E-01
-.935E+02 0.431E+02 -.925E+03 0.725E+02 -.564E+02 0.952E+03 0.214E+02 0.134E+02 -.265E+02 -.903E-02 0.193E-02 0.432E-02
0.152E+03 -.972E+02 -.840E+03 -.172E+03 0.779E+02 0.835E+03 0.184E+02 0.183E+02 0.292E+01 0.110E-01 -.753E-02 0.221E-02
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.459E-04 0.723E-04 -.422E-03
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.381E-03 -.434E-03 -.623E-04
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.192E-04 0.115E-03 -.279E-03
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.398E-03 -.502E-04 -.438E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.963E-04 0.659E-04 -.338E-03
-.410E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.133E-03 -.390E-03 -.929E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.541E-04 0.496E-04 -.191E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.110E-03 -.573E-04 -.305E-04
-.327E+02 0.405E+02 -.274E+02 0.384E+02 -.438E+02 0.229E+02 -.566E+01 0.322E+01 0.450E+01 0.167E-02 -.316E-03 0.708E-03
0.458E+02 0.546E+02 -.962E+02 -.515E+02 -.591E+02 0.929E+02 0.578E+01 0.461E+01 0.329E+01 -.135E-02 -.896E-03 0.114E-02
0.465E+02 -.779E+02 -.145E+03 -.515E+02 0.847E+02 0.145E+03 0.498E+01 -.669E+01 0.561E+00 0.888E-04 -.159E-02 0.158E-02
-.237E+02 0.751E+02 -.161E+03 0.260E+02 -.827E+02 0.162E+03 -.237E+01 0.771E+01 -.395E+00 -.258E-03 0.112E-02 0.245E-02
0.361E+02 -.400E+01 -.195E+03 -.409E+02 0.131E+01 0.201E+03 0.493E+01 0.257E+01 -.623E+01 -.185E-04 -.133E-03 0.212E-02
-.935E+02 -.190E+02 -.150E+03 0.102E+03 0.211E+02 0.150E+03 -.813E+01 -.210E+01 -.959E-01 -.927E-02 -.244E-02 0.855E-03
-.311E+02 -.319E+02 -.182E+03 0.361E+02 0.339E+02 0.189E+03 -.478E+01 -.113E+01 -.690E+01 -.142E-02 -.269E-02 -.557E-02
0.465E+02 -.646E+02 -.119E+03 -.477E+02 0.662E+02 0.117E+03 0.168E+01 -.164E+01 0.314E+01 0.264E-02 -.295E-02 0.529E-02
-----------------------------------------------------------------------------------------------
-.117E+03 -.813E+02 0.710E+02 0.270E-12 0.384E-12 0.313E-12 0.117E+03 0.814E+02 -.713E+02 0.111E-01 -.845E-02 0.276E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.003151 0.090343 0.170791
3.61639 1.20186 7.19583 -0.063398 -0.049890 0.022174
2.95661 0.86557 14.26311 -0.081908 -0.197194 0.121890
0.95336 3.86737 3.50655 -0.010649 -0.029981 0.068232
0.88511 3.71588 10.83686 -0.024379 0.457799 -0.414060
3.39957 3.60760 5.35624 -0.009104 0.010588 0.010280
3.34709 3.38424 12.57963 0.055070 0.035506 -0.208739
1.23036 6.14443 8.94875 -0.106230 -0.200851 0.300773
3.67381 6.07690 7.18436 -0.022249 0.001842 0.134257
3.22377 5.76153 14.46531 0.179313 -0.141347 0.103584
1.08088 8.72505 3.43409 -0.001294 -0.005420 0.055183
0.83505 8.52989 10.86021 0.302203 -0.175574 0.013714
3.47900 8.48857 5.35309 -0.010920 -0.034764 0.019948
3.34900 8.17313 12.63448 0.008432 0.150462 -0.120966
6.06295 1.68164 9.06016 0.026849 -0.035751 -0.111921
8.44711 0.95776 7.22042 0.075391 -0.016686 -0.011933
7.90953 1.19467 14.45841 0.091559 0.041850 -0.036547
5.78885 3.58967 3.47989 0.043631 -0.031862 0.080393
5.82152 4.13223 10.79981 -0.262398 0.807707 -0.100830
8.22723 3.38064 5.37634 0.025124 0.041654 0.008497
8.14661 3.44206 12.55934 -0.024263 0.025585 -0.037024
6.13485 6.60862 9.02305 -0.059401 -0.057275 0.201461
8.50944 5.88563 7.14719 0.065763 0.034907 0.113045
7.93733 6.39671 15.26535 0.056375 0.045267 -0.032361
5.86005 8.46696 3.45793 0.044697 0.002256 0.099512
5.72428 9.00627 10.85230 0.391465 -0.673098 0.700715
8.32562 8.27961 5.30484 0.004599 0.004988 -0.011671
8.17519 8.33430 12.77229 -0.043544 0.234695 -0.188882
9.39840 3.77691 15.24862 0.036776 -0.149359 -0.051981
5.27038 2.16458 15.24408 -0.245463 -0.268436 -0.194016
5.53880 5.02250 16.54181 0.027581 -0.112521 0.279050
0.67119 0.16173 2.42132 -0.009726 -0.010845 -0.017248
0.76780 0.29346 10.27278 -0.107200 0.015098 -0.089135
2.91128 2.35946 6.28834 0.001896 0.030431 -0.011329
2.94594 1.83038 12.94625 -0.062984 -0.140545 -0.112045
1.47831 2.63152 2.52086 0.011059 0.027296 -0.022934
1.49556 2.70844 9.72226 -0.026688 -0.178120 -0.124760
4.04844 4.78404 6.27610 0.020803 -0.096244 -0.053610
3.48984 4.25822 13.95032 -0.129577 -0.072797 -0.180211
4.50654 3.02370 4.31286 0.049070 -0.020240 -0.035614
4.34341 3.66693 11.26079 -0.478898 -0.657679 1.274883
2.14386 4.25717 4.55451 -0.060898 0.024032 -0.027236
1.91190 3.96250 12.03680 -0.034116 0.034156 -0.047616
2.57870 0.69806 8.34730 0.044150 -0.004766 -0.061927
1.47151 0.69884 14.92316 -0.022403 -0.018624 -0.022553
0.11021 1.42344 7.87481 -0.055502 0.019913 -0.070050
8.73002 2.25214 15.42502 0.018912 0.041002 0.032729
0.46855 5.08377 2.57039 -0.004551 0.000067 -0.010604
0.66453 5.14960 10.10374 -0.253267 0.169789 -0.467830
2.97805 7.24526 6.28421 -0.016883 0.072014 -0.054141
3.70578 6.71341 13.22597 0.099752 -0.092257 -0.031421
1.58928 7.44464 2.49881 0.009369 -0.014989 -0.019170
1.37728 7.59736 9.65529 -0.030599 0.098017 -0.023347
4.08337 9.68223 6.28579 0.019398 -0.052718 -0.025398
3.64980 9.19890 13.85357 0.004492 0.121405 0.069412
4.61780 7.90053 4.34818 0.035250 0.003538 -0.020705
4.25961 8.49336 11.33067 0.201110 -0.000107 -0.148306
2.24916 9.12422 4.50229 -0.044196 0.026091 -0.020343
1.80058 8.41704 12.17065 0.065477 -0.093759 0.039228
2.67365 5.63953 8.39714 0.076015 0.022580 -0.108597
0.25361 6.27231 7.66067 -0.031428 0.059090 -0.117012
8.98005 5.24470 15.90488 0.163209 -0.008211 0.144199
5.41072 9.63904 2.44869 0.005059 -0.010138 -0.027224
5.58200 0.79556 10.34351 0.082209 -0.038667 0.201561
7.93904 1.91280 6.00913 -0.030109 0.046571 -0.007515
7.64004 1.95515 13.02715 -0.036443 -0.004838 0.029927
6.31234 2.32119 2.53686 -0.015707 0.012386 -0.021092
6.39338 3.17739 9.61049 0.082689 -0.078057 0.139133
8.53974 4.34863 6.64330 -0.015194 -0.109883 -0.080890
8.96875 4.18189 13.72692 0.046359 -0.003432 -0.004159
9.47558 3.22251 4.35528 0.075125 -0.024499 -0.045744
9.19630 3.19497 11.41241 1.149172 -0.313240 -1.796369
6.95325 3.96298 4.55802 -0.067510 0.017091 -0.032413
6.85784 4.25162 12.05258 -0.010732 0.005982 -0.035175
7.36775 0.96360 8.43014 -0.067218 0.019253 0.030692
6.48727 1.01424 15.27113 0.148922 -0.049681 0.071129
4.92637 1.82554 7.91693 0.045194 0.008901 0.035784
3.83837 1.44669 15.51811 -0.123893 -0.038678 -0.031980
5.37401 4.77851 2.47698 -0.008933 0.011899 -0.048935
5.70209 5.65574 10.26315 -0.186936 0.085283 -0.374155
8.02405 6.79255 5.89061 -0.035320 0.060667 -0.042994
8.12798 6.99739 13.72602 0.072446 -0.053780 0.024750
6.35244 7.18407 2.51896 0.010696 0.004999 -0.024646
6.29235 8.10836 9.62738 -0.004186 0.094529 -0.104353
8.64195 9.21814 6.59683 0.007363 -0.050269 -0.028994
8.62765 9.53911 13.91187 -0.152329 0.037762 0.113058
9.57290 8.14634 4.28435 0.085187 -0.022508 -0.033428
9.10077 8.08767 11.38626 -0.771199 0.337076 1.801031
7.05564 8.87635 4.48975 -0.083336 0.044485 -0.051543
6.73462 8.83921 12.16489 0.006327 -0.033118 -0.010931
7.53745 6.07474 8.42896 -0.001626 -0.015469 -0.052885
6.49159 5.69530 15.35295 -0.077063 -0.182524 -0.105532
5.04257 6.65376 7.83014 -0.021059 0.016897 -0.092736
4.14185 5.76467 15.84807 -0.700620 0.649877 0.374056
5.35712 3.41135 16.23485 0.156806 0.147329 0.239030
5.27403 2.62621 13.66159 -0.051141 0.131196 -0.154901
8.08019 7.59081 16.37370 0.214446 0.144370 0.163898
1.18117 3.56780 15.76740 -0.071778 -0.001889 -0.017014
1.71136 6.29835 14.74554 0.174948 0.157828 0.050512
6.49352 4.91250 17.90681 0.425347 0.118037 0.203345
4.33571 5.89750 18.12832 -1.229445 -1.002786 -2.245215
0.97890 1.10553 2.51757 0.002313 -0.015894 -0.004413
1.91994 2.91559 1.70414 0.006518 -0.015433 0.008444
0.90863 5.97807 2.57133 0.006639 0.002694 0.001056
2.02044 7.69333 1.66475 -0.001860 -0.011628 0.025565
5.74587 0.83143 2.53578 0.004606 -0.012103 -0.019147
6.68857 2.58671 1.68167 0.002814 -0.010828 0.012099
5.74850 5.70069 2.54215 0.013650 0.012182 0.000986
6.74205 7.43679 1.66582 0.008991 -0.017549 0.021233
5.98533 2.21495 13.12694 0.047333 -0.065734 -0.052037
0.78614 0.14148 14.50138 0.059559 0.055371 0.014939
7.49213 8.35566 16.28026 -0.031170 0.100935 -0.004750
1.44781 2.62345 15.80154 -0.030085 0.074844 -0.020474
1.15737 5.98121 15.47675 0.060895 -0.117925 0.203221
7.42860 5.15920 17.88581 0.211098 0.008982 -0.275066
4.88460 6.07239 18.90417 0.193493 0.870059 -0.313932
3.97575 6.32783 17.16428 0.494865 -0.084992 1.775317
-----------------------------------------------------------------------------------
total drift: 0.077231 0.054373 0.019134
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.3386176920 eV
energy without entropy= -845.3525440795 energy(sigma->0) = -845.34325982
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.987 0.504 2.123
4 0.627 0.982 0.503 2.113
5 0.623 0.995 0.529 2.147
6 0.619 0.975 0.509 2.103
7 0.606 0.930 0.476 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.972 0.497 2.093
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.624 0.989 0.519 2.132
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.471 2.037
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.953 0.478 2.053
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.980 0.518 2.116
28 0.600 0.894 0.434 1.927
29 0.623 0.957 0.474 2.054
30 0.627 0.982 0.503 2.111
31 0.595 0.885 0.438 1.917
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.986 0.006 4.227
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.237 3.005 0.006 4.249
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.238 2.970 0.010 4.218
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.993 0.006 4.234
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.954 0.006 4.200
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.241 2.997 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.004 0.005 4.241
76 1.240 2.953 0.007 4.200
77 1.231 3.005 0.005 4.241
78 1.243 2.974 0.008 4.224
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.972 0.005 4.205
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.945 0.005 4.183
87 1.229 3.009 0.004 4.242
88 1.238 2.957 0.006 4.201
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.211
91 1.231 3.007 0.005 4.244
92 1.240 2.986 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.234 2.975 0.005 4.214
95 1.229 3.003 0.005 4.237
96 1.245 2.987 0.010 4.242
97 1.243 2.959 0.011 4.213
98 1.245 2.955 0.011 4.211
99 1.241 2.968 0.010 4.219
100 1.245 2.956 0.010 4.211
101 1.234 2.942 0.009 4.185
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.154
112 0.154 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.151 0.006 0.000 0.157
115 0.154 0.006 0.000 0.161
116 0.151 0.006 0.000 0.157
117 0.109 0.005 0.000 0.114
--------------------------------------------------
tot 108.04 239.30 16.09 363.43
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1085.726
User time (sec): 880.584
System time (sec): 205.142
Elapsed time (sec): 1085.924
Maximum memory used (kb): 946488.
Average memory used (kb): N/A
Minor page faults: 315488
Major page faults: 0
Voluntary context switches: 23661