iterations/neb0_image05_iter55_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 14:37:50
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 0.302 0.088 0.609- 55 1.63 45 1.64 35 1.64 78 1.65
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.346 0.536- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.591 0.617- 39 1.61 94 1.63 99 1.63 51 1.64
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.838 0.539- 51 1.61 57 1.62 55 1.62 59 1.64
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 0.811 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.354 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 0.814 0.657 0.652- 92 1.61 97 1.64 82 1.67 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.539 0.223 0.650- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.566 0.515 0.707- 95 1.65 92 1.66 100 1.72 94 1.76 101 2.01
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 0.301 0.186 0.552- 3 1.64 7 1.65
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.356 0.436 0.594- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.150 0.072 0.637- 111 0.98 3 1.64
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.382 0.688 0.564- 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 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.862 0.520- 12 1.63 14 1.64
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 0.680- 29 1.67 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.783 0.202 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 0.921 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 0.437 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.107 0.653- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.149 0.662- 30 1.63 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.719 0.586- 28 1.65 24 1.67
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.882 0.979 0.595- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.69
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.666 0.583 0.656- 24 1.61 31 1.66
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.423 0.597 0.675- 10 1.63 31 1.76
95 0.550 0.350 0.694- 30 1.61 31 1.65
96 0.541 0.270 0.582- 110 0.98 30 1.65
97 0.832 0.781 0.699- 112 0.97 24 1.64
98 0.121 0.367 0.673- 113 0.98 29 1.62
99 0.178 0.649 0.631- 114 0.97 10 1.63
100 0.672 0.510 0.765- 115 0.97 31 1.72
101 0.443 0.582 0.770- 116 0.96 117 0.99 31 2.01
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.614 0.226 0.560- 96 0.98
111 0.080 0.014 0.619- 45 0.98
112 0.770 0.858 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.123 0.612 0.662- 99 0.97
115 0.769 0.531 0.760- 100 0.97
116 0.495 0.634 0.797- 101 0.96
117 0.405 0.652 0.743- 101 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.125458640 0.129440610 0.386015120
0.371127790 0.123339160 0.307150860
0.301970270 0.087984110 0.608614670
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342706470 0.346086590 0.536211530
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.331904810 0.590785650 0.617101320
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344284810 0.838042290 0.539370540
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.811118380 0.124023520 0.617460620
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836094380 0.353795930 0.535930670
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.814334610 0.657320550 0.652307370
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838655510 0.856308060 0.545115730
0.964469030 0.387986070 0.650769520
0.538772870 0.223217300 0.650292690
0.565952160 0.515488000 0.706518780
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.301103310 0.185842700 0.551722700
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.355806240 0.436211450 0.594464270
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195784060 0.406589340 0.513511250
0.264636230 0.071637870 0.356300840
0.149525450 0.071772870 0.637344430
0.011309780 0.146078830 0.336132900
0.896459570 0.231368550 0.658780540
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.382209140 0.688436970 0.564156240
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.375379160 0.943984520 0.591302370
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184922620 0.862162150 0.519547870
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922036620 0.538469440 0.679594630
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783332380 0.201639040 0.556188530
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920983420 0.428965830 0.585789590
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703726710 0.436714170 0.514375320
0.756106810 0.098888730 0.359836870
0.665502180 0.106933000 0.652575570
0.505562790 0.187344010 0.337930610
0.392155530 0.148742580 0.662433630
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.835007080 0.718822500 0.586253990
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.882398690 0.978911060 0.594577850
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690597850 0.907086150 0.519181100
0.773522520 0.623413830 0.359786520
0.666494160 0.583340800 0.656499500
0.517488120 0.682834440 0.334225970
0.422851630 0.596629240 0.675435650
0.550177500 0.349631780 0.694058070
0.540516270 0.270125930 0.582498900
0.832125210 0.781134860 0.699370050
0.120753820 0.366734210 0.673050400
0.178291930 0.649110360 0.630756610
0.672407170 0.510494850 0.765045700
0.443253320 0.582303330 0.769561010
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
0.614074050 0.226265090 0.560239390
0.080129360 0.014466650 0.618838930
0.770049510 0.858492490 0.694952130
0.148418350 0.270058360 0.674237120
0.123022200 0.611887530 0.661748490
0.769494640 0.530559780 0.759579950
0.494571630 0.634034560 0.797447880
0.404706420 0.651624810 0.743449990
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
0.30197027 0.08798411 0.60861467
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34270647 0.34608659 0.53621153
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33190481 0.59078565 0.61710132
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34428481 0.83804229 0.53937054
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81111838 0.12402352 0.61746062
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83609438 0.35379593 0.53593067
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81433461 0.65732055 0.65230737
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83865551 0.85630806 0.54511573
0.96446903 0.38798607 0.65076952
0.53877287 0.22321730 0.65029269
0.56595216 0.51548800 0.70651878
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30110331 0.18584270 0.55172270
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35580624 0.43621145 0.59446427
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19578406 0.40658934 0.51351125
0.26463623 0.07163787 0.35630084
0.14952545 0.07177287 0.63734443
0.01130978 0.14607883 0.33613290
0.89645957 0.23136855 0.65878054
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38220914 0.68843697 0.56415624
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37537916 0.94398452 0.59130237
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18492262 0.86216215 0.51954787
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92203662 0.53846944 0.67959463
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78333238 0.20163904 0.55618853
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92098342 0.42896583 0.58578959
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70372671 0.43671417 0.51437532
0.75610681 0.09888873 0.35983687
0.66550218 0.10693300 0.65257557
0.50556279 0.18734401 0.33793061
0.39215553 0.14874258 0.66243363
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83500708 0.71882250 0.58625399
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88239869 0.97891106 0.59457785
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69059785 0.90708615 0.51918110
0.77352252 0.62341383 0.35978652
0.66649416 0.58334080 0.65649950
0.51748812 0.68283444 0.33422597
0.42285163 0.59662924 0.67543565
0.55017750 0.34963178 0.69405807
0.54051627 0.27012593 0.58249890
0.83212521 0.78113486 0.69937005
0.12075382 0.36673421 0.67305040
0.17829193 0.64911036 0.63075661
0.67240717 0.51049485 0.76504570
0.44325332 0.58230333 0.76956101
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
0.61407405 0.22626509 0.56023939
0.08012936 0.01446665 0.61883893
0.77004951 0.85849249 0.69495213
0.14841835 0.27005836 0.67423712
0.12302220 0.61188753 0.66174849
0.76949464 0.53055978 0.75957995
0.49457163 0.63403456 0.79744788
0.40470642 0.65162481 0.74344999
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.94249494 0.85734532 14.25842973
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.33944151 3.37237848 12.56219214
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.23418668 5.75680443 14.45725225
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35482136 8.16615225 12.63620041
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.90379705 1.20852487 14.46566982
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14717119 3.44750076 12.55561224
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.93513703 6.40514178 15.28204833
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17212766 8.34413976 12.77079689
9.39809486 3.78066042 15.24602007
5.24997525 2.17510080 15.23484905
5.51481895 5.02308003 16.55209589
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.93404701 1.81091074 12.92558286
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.46708986 4.25058396 13.92691869
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90778253 3.96193664 12.03037724
2.57870011 0.69806233 8.34730206
1.45702383 0.69937781 14.93150136
0.11020612 1.42343886 7.87481402
8.73538892 2.25452919 15.43369968
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.72436817 6.70835014 13.21687186
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65781466 9.19848724 13.85284271
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80194518 8.40118388 12.17180124
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98461988 5.24701853 15.92132552
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63304138 1.96483533 13.03020690
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97435716 4.17998032 13.72369106
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85733825 4.25548262 12.05062040
7.36774671 0.96360343 8.43014304
6.48486620 1.04198937 15.28833163
4.92636561 1.82553998 7.91693019
3.82128897 1.44939530 15.51928310
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13657619 7.00443646 13.73457088
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.59837520 9.53882262 13.92957960
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.72940644 8.83893771 12.16320867
7.53745096 6.07474385 8.42896346
6.49453237 5.68425942 15.38026021
5.04256984 6.65375729 7.83013907
4.12040160 5.81374624 15.82389027
5.36110562 3.40692395 16.26017037
5.26696350 2.63219350 13.64659783
8.10849433 7.61162804 16.38461773
1.17666386 3.57357550 15.76800940
1.73733362 6.32513906 14.77716402
6.55215063 4.97442518 17.92324584
4.31920219 5.67414998 18.02902908
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
5.98373405 2.20479944 13.12510915
0.78080613 0.14096767 14.49796042
7.50360884 8.36542554 16.28111612
1.44623590 2.63153508 15.79581149
1.19876768 5.96242790 15.50323186
7.49820201 5.16994428 17.79519600
4.81926423 6.17823564 18.68235375
3.94358886 6.34964067 17.41730846
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1362 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) : 0.4228431E+04 (-0.2387689E+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 = 46139.34034963
-Hartree energ DENC = -76245.56999063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.36023844
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01280436
eigenvalues EBANDS = -1938.77255379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.43076442 eV
energy without entropy = 4228.41796006 energy(sigma->0) = 4228.42649630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4656805E+04 (-0.4561265E+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 = 46139.34034963
-Hartree energ DENC = -76245.56999063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.36023844
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01793289
eigenvalues EBANDS = -6595.58233637
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.37388964 eV
energy without entropy = -428.39182253 energy(sigma->0) = -428.37986727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139619E+03 (-0.5116969E+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 = 46139.34034963
-Hartree energ DENC = -76245.56999063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.36023844
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01911304
eigenvalues EBANDS = -7109.54539208
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.33576521 eV
energy without entropy = -942.35487824 energy(sigma->0) = -942.34213622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1230852E+02 (-0.1226150E+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 = 46139.34034963
-Hartree energ DENC = -76245.56999063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.36023844
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01826394
eigenvalues EBANDS = -7121.85306090
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.64428311 eV
energy without entropy = -954.66254705 energy(sigma->0) = -954.65037109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4042421E+00 (-0.4036999E+00)
number of electron 560.0000013 magnetization
augmentation part 51.8917314 magnetization
Broyden mixing:
rms(total) = 0.81130E+01 rms(broyden)= 0.81074E+01
rms(prec ) = 0.84253E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -76245.56999063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.36023844
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01804968
eigenvalues EBANDS = -7122.25708877
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.04852525 eV
energy without entropy = -955.06657493 energy(sigma->0) = -955.05454181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080747E+03 (-0.4698390E+02)
number of electron 560.0000014 magnetization
augmentation part 42.2578572 magnetization
Broyden mixing:
rms(total) = 0.37475E+01 rms(broyden)= 0.37452E+01
rms(prec ) = 0.37809E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -77562.74078060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.12331567
PAW double counting = 45837.05989715 -45440.38807713
entropy T*S EENTRO = 0.01919761
eigenvalues EBANDS = -5757.10493640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97386308 eV
energy without entropy = -846.99306069 energy(sigma->0) = -846.98026228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.5180371E+00 (-0.1463074E+01)
number of electron 560.0000013 magnetization
augmentation part 41.5675209 magnetization
Broyden mixing:
rms(total) = 0.14575E+01 rms(broyden)= 0.14572E+01
rms(prec ) = 0.14867E+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 = 46139.34034963
-Hartree energ DENC = -77784.46768471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.26816936
PAW double counting = 65371.52236947 -64974.52292303
entropy T*S EENTRO = 0.03093759
eigenvalues EBANDS = -5546.34421528
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45582598 eV
energy without entropy = -846.48676356 energy(sigma->0) = -846.46613851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3725871E+00 (-0.1032192E+00)
number of electron 560.0000015 magnetization
augmentation part 41.7878048 magnetization
Broyden mixing:
rms(total) = 0.60067E+00 rms(broyden)= 0.60059E+00
rms(prec ) = 0.61980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
1.0790 1.0790 2.4331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -77895.77759622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.18206832
PAW double counting = 75273.88556748 -74876.92185656
entropy T*S EENTRO = 0.02804193
eigenvalues EBANDS = -5438.53698441
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.08323886 eV
energy without entropy = -846.11128079 energy(sigma->0) = -846.09258617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.9499174E-01 (-0.5577247E-01)
number of electron 560.0000013 magnetization
augmentation part 41.7078460 magnetization
Broyden mixing:
rms(total) = 0.10455E+00 rms(broyden)= 0.10440E+00
rms(prec ) = 0.11982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
2.5278 1.1168 1.1168 0.8008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78028.54867793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87040158
PAW double counting = 82767.34412097 -82370.92721711
entropy T*S EENTRO = 0.01710719
eigenvalues EBANDS = -5310.80150243
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98824712 eV
energy without entropy = -846.00535431 energy(sigma->0) = -845.99394951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.2224862E-01 (-0.8393635E-02)
number of electron 560.0000012 magnetization
augmentation part 41.6845622 magnetization
Broyden mixing:
rms(total) = 0.10816E+00 rms(broyden)= 0.10793E+00
rms(prec ) = 0.12392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2509
2.5423 1.1197 1.1197 0.7363 0.7363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78054.94666659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52915146
PAW double counting = 82915.91649020 -82519.48879906
entropy T*S EENTRO = 0.04368259
eigenvalues EBANDS = -5285.07737771
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96599850 eV
energy without entropy = -846.00968109 energy(sigma->0) = -845.98055936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.6551582E-02 (-0.4685815E-02)
number of electron 560.0000015 magnetization
augmentation part 41.6857418 magnetization
Broyden mixing:
rms(total) = 0.10418E+00 rms(broyden)= 0.10320E+00
rms(prec ) = 0.11689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2127
2.5469 1.5940 1.0256 1.0256 0.5422 0.5422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78065.95085109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61870197
PAW double counting = 82818.06370804 -82421.59872561
entropy T*S EENTRO = 0.06572356
eigenvalues EBANDS = -5274.21552440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95944692 eV
energy without entropy = -846.02517047 energy(sigma->0) = -845.98135477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3741
total energy-change (2. order) : 0.1507535E-01 (-0.2869370E-02)
number of electron 560.0000011 magnetization
augmentation part 41.6798983 magnetization
Broyden mixing:
rms(total) = 0.81907E-01 rms(broyden)= 0.80893E-01
rms(prec ) = 0.96168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1947
2.5437 1.9333 1.0254 1.0254 0.7064 0.7064 0.4226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78081.85414299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81952638
PAW double counting = 82513.16773155 -82116.64733422
entropy T*S EENTRO = 0.07097255
eigenvalues EBANDS = -5258.55864547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94437157 eV
energy without entropy = -846.01534412 energy(sigma->0) = -845.96802908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.1682532E-01 (-0.1232172E-02)
number of electron 560.0000011 magnetization
augmentation part 41.6787683 magnetization
Broyden mixing:
rms(total) = 0.82410E-01 rms(broyden)= 0.81785E-01
rms(prec ) = 0.10034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0472
2.5440 1.9387 1.0267 1.0267 0.6951 0.6951 0.4197 0.0312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78095.62136848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90339641
PAW double counting = 82338.32768374 -81941.75924383
entropy T*S EENTRO = 0.11124174
eigenvalues EBANDS = -5244.94677644
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92754625 eV
energy without entropy = -846.03878798 energy(sigma->0) = -845.96462682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) : 0.1908665E-02 (-0.8407656E-03)
number of electron 560.0000011 magnetization
augmentation part 41.6785148 magnetization
Broyden mixing:
rms(total) = 0.71748E-01 rms(broyden)= 0.71738E-01
rms(prec ) = 0.90245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9815
2.5456 1.9608 1.0306 1.0306 0.7407 0.7407 0.3973 0.1936 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78095.37020442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90399421
PAW double counting = 82338.56468762 -81941.99593609
entropy T*S EENTRO = 0.11159414
eigenvalues EBANDS = -5245.19729366
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92563758 eV
energy without entropy = -846.03723173 energy(sigma->0) = -845.96283563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.1627446E-02 (-0.3593014E-04)
number of electron 560.0000011 magnetization
augmentation part 41.6787024 magnetization
Broyden mixing:
rms(total) = 0.72312E-01 rms(broyden)= 0.72309E-01
rms(prec ) = 0.90689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9503
2.5445 1.9201 1.0287 1.0287 0.7427 0.7427 0.4222 0.4222 0.3734 0.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78095.65915821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90488869
PAW double counting = 82339.68750440 -81943.11765605
entropy T*S EENTRO = 0.11334933
eigenvalues EBANDS = -5244.91045893
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92401013 eV
energy without entropy = -846.03735947 energy(sigma->0) = -845.96179324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) : 0.3700947E-02 (-0.6614548E-04)
number of electron 560.0000011 magnetization
augmentation part 41.6790826 magnetization
Broyden mixing:
rms(total) = 0.71250E-01 rms(broyden)= 0.71248E-01
rms(prec ) = 0.88812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0264
2.5716 2.0704 0.9809 0.9809 1.0337 1.0337 0.8346 0.5291 0.5291 0.3632
0.3632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78095.86962183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90248405
PAW double counting = 82347.59349164 -81951.02381752
entropy T*S EENTRO = 0.11823856
eigenvalues EBANDS = -5244.69860469
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.92030919 eV
energy without entropy = -846.03854775 energy(sigma->0) = -845.95972204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) : 0.6467653E-02 (-0.4485036E-02)
number of electron 560.0000012 magnetization
augmentation part 41.6819891 magnetization
Broyden mixing:
rms(total) = 0.79733E-01 rms(broyden)= 0.79468E-01
rms(prec ) = 0.91226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9857
2.5713 2.1059 1.0134 1.0134 1.0363 1.0363 0.6992 0.6992 0.4836 0.4291
0.3702 0.3702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78105.50248568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96507426
PAW double counting = 82288.05318065 -81891.45942927
entropy T*S EENTRO = 0.12932539
eigenvalues EBANDS = -5235.15702750
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91384153 eV
energy without entropy = -846.04316692 energy(sigma->0) = -845.95695000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3449163E-02 (-0.1331833E-02)
number of electron 560.0000014 magnetization
augmentation part 41.6817487 magnetization
Broyden mixing:
rms(total) = 0.69143E-01 rms(broyden)= 0.69035E-01
rms(prec ) = 0.80366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9532
2.5637 2.1549 0.9039 0.9039 1.0387 1.0387 0.6526 0.6526 0.6585 0.4276
0.4276 0.4841 0.4841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78110.27150966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98151257
PAW double counting = 82277.86760609 -81881.26392517
entropy T*S EENTRO = 0.13138664
eigenvalues EBANDS = -5230.41298345
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91039237 eV
energy without entropy = -846.04177901 energy(sigma->0) = -845.95418792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) : 0.2816695E-02 (-0.1769974E-02)
number of electron 560.0000013 magnetization
augmentation part 41.6826245 magnetization
Broyden mixing:
rms(total) = 0.50427E-01 rms(broyden)= 0.50315E-01
rms(prec ) = 0.58858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9880
2.5990 2.4043 1.0664 1.0664 1.0767 1.0767 0.9249 0.6926 0.6926 0.3918
0.3918 0.5112 0.5112 0.4261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78113.95690988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98715545
PAW double counting = 82255.21312587 -81858.59738643
entropy T*S EENTRO = 0.13163174
eigenvalues EBANDS = -5226.74271304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90757568 eV
energy without entropy = -846.03920742 energy(sigma->0) = -845.95145292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4137
total energy-change (2. order) :-0.9128630E-02 (-0.6243540E-02)
number of electron 560.0000012 magnetization
augmentation part 41.6825509 magnetization
Broyden mixing:
rms(total) = 0.61195E-01 rms(broyden)= 0.60947E-01
rms(prec ) = 0.77228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9710
2.7110 2.4638 0.9486 0.9486 1.2330 1.0758 1.0758 0.7454 0.7454 0.3931
0.3931 0.5026 0.5026 0.4127 0.4127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78123.01663856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03542808
PAW double counting = 82187.32723771 -81790.69022974
entropy T*S EENTRO = 0.12104293
eigenvalues EBANDS = -5217.75106534
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91670431 eV
energy without entropy = -846.03774723 energy(sigma->0) = -845.95705195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.9053340E-02 (-0.4214019E-02)
number of electron 560.0000014 magnetization
augmentation part 41.6836472 magnetization
Broyden mixing:
rms(total) = 0.41373E-01 rms(broyden)= 0.41083E-01
rms(prec ) = 0.46553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9704
2.8715 2.5290 0.9452 0.9452 0.9114 0.9114 1.1376 1.1376 1.0045 0.3989
0.3989 0.5560 0.5560 0.4263 0.4263 0.3710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78131.19450375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06533275
PAW double counting = 82206.07203050 -81809.42578542
entropy T*S EENTRO = 0.13614443
eigenvalues EBANDS = -5209.61839010
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90765097 eV
energy without entropy = -846.04379539 energy(sigma->0) = -845.95303244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2852228E-03 (-0.7652332E-03)
number of electron 560.0000014 magnetization
augmentation part 41.6827040 magnetization
Broyden mixing:
rms(total) = 0.26996E-01 rms(broyden)= 0.26946E-01
rms(prec ) = 0.30270E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9609
2.8706 2.5429 0.9274 0.9274 1.1073 1.1073 1.1318 1.1318 0.9638 0.3977
0.3977 0.5599 0.5599 0.4905 0.4905 0.4054 0.3228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78136.39075290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09393331
PAW double counting = 82188.21592342 -81791.56528714
entropy T*S EENTRO = 0.13641299
eigenvalues EBANDS = -5204.45568649
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90793619 eV
energy without entropy = -846.04434918 energy(sigma->0) = -845.95340719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.1344892E-02 (-0.2928887E-03)
number of electron 560.0000014 magnetization
augmentation part 41.6816262 magnetization
Broyden mixing:
rms(total) = 0.20620E-01 rms(broyden)= 0.20531E-01
rms(prec ) = 0.24503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9957
2.9431 2.5704 1.3433 1.3433 0.9256 0.9256 1.1726 1.1726 1.0155 0.7103
0.7103 0.3973 0.3973 0.4872 0.4872 0.4734 0.4734 0.3737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78138.96814971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10471196
PAW double counting = 82193.10711354 -81796.45752754
entropy T*S EENTRO = 0.13628120
eigenvalues EBANDS = -5201.88923115
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90928108 eV
energy without entropy = -846.04556228 energy(sigma->0) = -845.95470815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2556083E-02 (-0.2785830E-03)
number of electron 560.0000013 magnetization
augmentation part 41.6822606 magnetization
Broyden mixing:
rms(total) = 0.16870E-01 rms(broyden)= 0.16769E-01
rms(prec ) = 0.19766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0198
3.0294 2.6215 1.6410 1.6410 0.9245 0.9245 1.1256 1.1256 0.9710 0.8109
0.8109 0.3973 0.3973 0.5854 0.5854 0.4959 0.4959 0.4313 0.3612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78144.98369141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11963590
PAW double counting = 82196.08793539 -81799.43510351
entropy T*S EENTRO = 0.13650667
eigenvalues EBANDS = -5195.89464083
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91183716 eV
energy without entropy = -846.04834384 energy(sigma->0) = -845.95733939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.2285096E-02 (-0.2283658E-03)
number of electron 560.0000013 magnetization
augmentation part 41.6802792 magnetization
Broyden mixing:
rms(total) = 0.19988E-01 rms(broyden)= 0.19910E-01
rms(prec ) = 0.24158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0463
3.0105 2.6376 2.0713 2.0713 0.9301 0.9301 1.0840 1.0840 0.9089 0.9089
0.8415 0.6756 0.6756 0.3972 0.3972 0.5351 0.4839 0.4839 0.4207 0.3789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78149.48635513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.13970009
PAW double counting = 82188.69771528 -81792.04710839
entropy T*S EENTRO = 0.13682221
eigenvalues EBANDS = -5191.41241695
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91412226 eV
energy without entropy = -846.05094447 energy(sigma->0) = -845.95972966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1238311E-02 (-0.1318849E-03)
number of electron 560.0000013 magnetization
augmentation part 41.6795495 magnetization
Broyden mixing:
rms(total) = 0.14233E-01 rms(broyden)= 0.14194E-01
rms(prec ) = 0.16241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0931
3.6832 2.6066 2.2028 2.2028 0.9307 0.9307 1.0674 1.0674 1.0856 1.0856
0.8851 0.7589 0.7589 0.3972 0.3972 0.5676 0.5676 0.4867 0.4867 0.4087
0.3774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78152.22121687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14502907
PAW double counting = 82185.83489480 -81789.18581556
entropy T*S EENTRO = 0.13842999
eigenvalues EBANDS = -5188.68420262
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91536057 eV
energy without entropy = -846.05379056 energy(sigma->0) = -845.96150390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3642
total energy-change (2. order) :-0.2164086E-02 (-0.2684805E-03)
number of electron 560.0000014 magnetization
augmentation part 41.6798040 magnetization
Broyden mixing:
rms(total) = 0.23643E-01 rms(broyden)= 0.23497E-01
rms(prec ) = 0.28580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0984
4.3010 2.5774 1.7603 1.7603 1.7207 0.9301 0.9301 1.1306 1.1306 1.0210
1.0210 0.7974 0.7974 0.3972 0.3972 0.6215 0.6215 0.4810 0.4810 0.4786
0.4388 0.3704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78155.50631237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14652127
PAW double counting = 82192.66151541 -81796.01209560
entropy T*S EENTRO = 0.14015677
eigenvalues EBANDS = -5185.40483076
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91752466 eV
energy without entropy = -846.05768143 energy(sigma->0) = -845.96424358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) :-0.4511317E-04 (-0.1301973E-03)
number of electron 560.0000014 magnetization
augmentation part 41.6804746 magnetization
Broyden mixing:
rms(total) = 0.15283E-01 rms(broyden)= 0.15260E-01
rms(prec ) = 0.18901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0792
4.3805 2.5773 2.0527 1.7282 1.7282 0.9302 0.9302 1.0247 1.0247 0.9903
0.9903 0.7911 0.7911 0.3972 0.3972 0.5995 0.5995 0.5584 0.5584 0.4907
0.4907 0.4146 0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78156.34921573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14458022
PAW double counting = 82201.06337109 -81804.41402438
entropy T*S EENTRO = 0.13924896
eigenvalues EBANDS = -5184.55905055
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91756977 eV
energy without entropy = -846.05681873 energy(sigma->0) = -845.96398609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.8243402E-04 (-0.2743263E-04)
number of electron 560.0000013 magnetization
augmentation part 41.6807716 magnetization
Broyden mixing:
rms(total) = 0.10010E-01 rms(broyden)= 0.99864E-02
rms(prec ) = 0.11802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0961
4.7123 2.6256 2.3072 1.6996 1.6996 0.9300 0.9300 0.8983 0.8983 1.0203
1.0203 0.7210 0.7210 0.8679 0.8679 0.3972 0.3972 0.6556 0.6556 0.4854
0.4854 0.5126 0.4249 0.3726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78156.83215912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14482404
PAW double counting = 82205.15259457 -81808.50422843
entropy T*S EENTRO = 0.13894216
eigenvalues EBANDS = -5184.07514603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91765220 eV
energy without entropy = -846.05659437 energy(sigma->0) = -845.96396626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4003298E-03 (-0.1060250E-04)
number of electron 560.0000013 magnetization
augmentation part 41.6807544 magnetization
Broyden mixing:
rms(total) = 0.10689E-01 rms(broyden)= 0.10687E-01
rms(prec ) = 0.13426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1835
5.4236 2.6116 2.2648 2.2648 2.3337 0.9302 0.9302 1.1330 1.1330 1.0622
1.0622 0.9973 0.7584 0.7584 0.7841 0.6913 0.6913 0.3972 0.3972 0.5971
0.5971 0.4876 0.4876 0.4207 0.3734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78157.38129171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14485995
PAW double counting = 82212.95166617 -81816.30475600
entropy T*S EENTRO = 0.13924667
eigenvalues EBANDS = -5183.52529822
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91805253 eV
energy without entropy = -846.05729920 energy(sigma->0) = -845.96446809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3606
total energy-change (2. order) :-0.4960136E-03 (-0.9270229E-04)
number of electron 560.0000013 magnetization
augmentation part 41.6804785 magnetization
Broyden mixing:
rms(total) = 0.54038E-02 rms(broyden)= 0.52477E-02
rms(prec ) = 0.65294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
5.8641 2.7076 2.1993 2.1993 2.4103 0.9302 0.9302 1.1020 1.1020 1.1097
1.0895 1.0895 0.7695 0.7695 0.8149 0.8149 0.3972 0.3972 0.6559 0.6559
0.5707 0.5707 0.4882 0.4882 0.4204 0.3735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78158.45854741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14672554
PAW double counting = 82224.86913868 -81828.22474112
entropy T*S EENTRO = 0.13837558
eigenvalues EBANDS = -5182.44702044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91854855 eV
energy without entropy = -846.05692412 energy(sigma->0) = -845.96467374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2086404E-03 (-0.3014428E-04)
number of electron 560.0000013 magnetization
augmentation part 41.6805702 magnetization
Broyden mixing:
rms(total) = 0.37563E-02 rms(broyden)= 0.37513E-02
rms(prec ) = 0.41132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1627
5.9072 2.7157 2.1828 2.1828 2.4084 0.9302 0.9302 1.1007 1.1007 1.1796
1.0657 1.0657 0.7684 0.7684 0.8639 0.8639 0.3972 0.3972 0.6371 0.6371
0.5574 0.5574 0.4893 0.4893 0.3731 0.4123 0.4123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78158.91816726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14519206
PAW double counting = 82225.81688708 -81829.17285786
entropy T*S EENTRO = 0.13864556
eigenvalues EBANDS = -5181.98597739
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91875719 eV
energy without entropy = -846.05740275 energy(sigma->0) = -845.96497238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.6548158E-05 (-0.5388167E-05)
number of electron 560.0000013 magnetization
augmentation part 41.6805702 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46139.34034963
-Hartree energ DENC = -78158.96281891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.14516210
PAW double counting = 82223.62655046 -81826.98214984
entropy T*S EENTRO = 0.13880306
eigenvalues EBANDS = -5181.94183123
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.91876374 eV
energy without entropy = -846.05756679 energy(sigma->0) = -845.96503142
--------------------------------------------------------------------------------------------------------
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 -90.0448 2 -90.0506 3 -90.1365 4 -89.8376 5 -89.8630
6 -90.0298 7 -90.2094 8 -89.9443 9 -89.9895 10 -89.7614
11 -89.8379 12 -90.1976 13 -90.0264 14 -90.0842 15 -90.1787
16 -90.0083 17 -91.0225 18 -89.8422 19 -90.1486 20 -89.9933
21 -90.2627 22 -89.9561 23 -89.9135 24 -90.4763 25 -89.8429
26 -90.2979 27 -90.0022 28 -91.0424 29 -90.6572 30 -90.4455
31 -90.6631 32 -75.3925 33 -76.0745 34 -75.9185 35 -75.9741
36 -76.3906 37 -75.8746 38 -75.9069 39 -75.6643 40 -75.9047
41 -76.0415 42 -75.9270 43 -75.6061 44 -75.9167 45 -76.2167
46 -75.8906 47 -76.5642 48 -75.3683 49 -75.8057 50 -75.8660
51 -75.9321 52 -76.3809 53 -75.9631 54 -75.9306 55 -76.0642
56 -75.9104 57 -76.0476 58 -75.9231 59 -76.1146 60 -75.8516
61 -75.8084 62 -76.4196 63 -75.3784 64 -76.2372 65 -75.8760
66 -76.7420 67 -76.4219 68 -76.1635 69 -75.8651 70 -76.4546
71 -75.9218 72 -76.1715 73 -75.9163 74 -76.3183 75 -75.9670
76 -76.5535 77 -76.0138 78 -76.1775 79 -75.3733 80 -75.8322
81 -75.8461 82 -76.3273 83 -76.4276 84 -75.9473 85 -75.9020
86 -76.7428 87 -75.9300 88 -76.3080 89 -75.9270 90 -76.2370
91 -75.8776 92 -75.8862 93 -75.8986 94 -75.6902 95 -76.2340
96 -76.3346 97 -76.1994 98 -76.2484 99 -75.8219 100 -75.5040
101 -77.8871 102 -38.8730 103 -40.6246 104 -38.8845 105 -40.6097
106 -38.8566 107 -40.6497 108 -38.8725 109 -40.6583 110 -40.2646
111 -40.1955 112 -40.5114 113 -40.1207 114 -39.9522 115 -39.7678
116 -41.4681 117 -40.9460
E-fermi : -2.2188 XC(G=0): -6.1452 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.8523 2.00000
2 -22.2335 2.00000
3 -21.6556 2.00000
4 -21.6181 2.00000
5 -21.4835 2.00000
6 -21.4488 2.00000
7 -21.3652 2.00000
8 -21.3155 2.00000
9 -21.2657 2.00000
10 -21.2365 2.00000
11 -21.2150 2.00000
12 -21.1930 2.00000
13 -21.1784 2.00000
14 -21.1540 2.00000
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27 -20.4763 2.00000
28 -20.4144 2.00000
29 -20.3508 2.00000
30 -20.3158 2.00000
31 -20.2706 2.00000
32 -20.2263 2.00000
33 -20.2088 2.00000
34 -20.2014 2.00000
35 -20.1635 2.00000
36 -20.1027 2.00000
37 -20.0838 2.00000
38 -20.0346 2.00000
39 -20.0123 2.00000
40 -19.9733 2.00000
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48 -19.7538 2.00000
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50 -19.6797 2.00000
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52 -19.6483 2.00000
53 -19.6402 2.00000
54 -19.6106 2.00000
55 -19.6077 2.00000
56 -19.5912 2.00000
57 -19.5852 2.00000
58 -19.5691 2.00000
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62 -19.5381 2.00000
63 -19.5330 2.00000
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67 -19.4694 2.00000
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79 -10.5962 2.00000
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81 -10.3624 2.00000
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83 -9.8863 2.00000
84 -9.8701 2.00000
85 -9.8337 2.00000
86 -9.7707 2.00000
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88 -9.6806 2.00000
89 -9.6230 2.00000
90 -9.6091 2.00000
91 -9.5047 2.00000
92 -9.4803 2.00000
93 -9.3118 2.00000
94 -8.9578 2.00000
95 -8.8839 2.00000
96 -8.8204 2.00000
97 -8.7253 2.00000
98 -8.7126 2.00000
99 -8.6549 2.00000
100 -8.6045 2.00000
101 -8.5252 2.00000
102 -8.4903 2.00000
103 -8.4363 2.00000
104 -8.3636 2.00000
105 -8.3329 2.00000
106 -8.2468 2.00000
107 -8.1743 2.00000
108 -8.0978 2.00000
109 -8.0348 2.00000
110 -7.9476 2.00000
111 -7.9370 2.00000
112 -7.9208 2.00000
113 -7.9024 2.00000
114 -7.8789 2.00000
115 -7.7996 2.00000
116 -7.7935 2.00000
117 -7.7585 2.00000
118 -7.7355 2.00000
119 -7.7123 2.00000
120 -7.6981 2.00000
121 -7.6858 2.00000
122 -7.6394 2.00000
123 -7.6100 2.00000
124 -7.5874 2.00000
125 -7.5445 2.00000
126 -7.5208 2.00000
127 -7.4742 2.00000
128 -7.4566 2.00000
129 -7.4347 2.00000
130 -7.3928 2.00000
131 -7.3462 2.00000
132 -7.3125 2.00000
133 -7.2758 2.00000
134 -7.2639 2.00000
135 -7.2416 2.00000
136 -7.1634 2.00000
137 -7.1052 2.00000
138 -7.0753 2.00000
139 -7.0045 2.00000
140 -6.9118 2.00000
141 -6.7678 2.00000
142 -6.6387 2.00000
143 -6.4112 2.00000
144 -6.0570 2.00000
145 -5.8132 2.00000
146 -5.6589 2.00000
147 -5.6270 2.00000
148 -5.5814 2.00000
149 -5.5201 2.00000
150 -5.4863 2.00000
151 -5.4524 2.00000
152 -5.4186 2.00000
153 -5.3648 2.00000
154 -5.3208 2.00000
155 -5.2735 2.00000
156 -5.2651 2.00000
157 -5.2574 2.00000
158 -5.2438 2.00000
159 -5.2257 2.00000
160 -5.2007 2.00000
161 -5.1691 2.00000
162 -5.1648 2.00000
163 -5.1424 2.00000
164 -5.1000 2.00000
165 -5.0782 2.00000
166 -5.0452 2.00000
167 -5.0269 2.00000
168 -5.0102 2.00000
169 -4.9373 2.00000
170 -4.8954 2.00000
171 -4.8800 2.00000
172 -4.8552 2.00000
173 -4.8250 2.00000
174 -4.8136 2.00000
175 -4.8042 2.00000
176 -4.7709 2.00000
177 -4.7516 2.00000
178 -4.7506 2.00000
179 -4.6928 2.00000
180 -4.6522 2.00000
181 -4.6490 2.00000
182 -4.6317 2.00000
183 -4.6039 2.00000
184 -4.5926 2.00000
185 -4.5791 2.00000
186 -4.5294 2.00000
187 -4.5166 2.00000
188 -4.4787 2.00000
189 -4.4750 2.00000
190 -4.4733 2.00000
191 -4.4532 2.00000
192 -4.4482 2.00000
193 -4.4084 2.00000
194 -4.3762 2.00000
195 -4.3633 2.00000
196 -4.3357 2.00000
197 -4.3267 2.00000
198 -4.3032 2.00000
199 -4.2536 2.00000
200 -4.2332 2.00000
201 -4.2284 2.00000
202 -4.2005 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
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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 57656.85822 57470.99982-68988.70621 -11.76664 341.68725 -119.90457
Hartree 67721.36840 67260.61248-56822.71930 35.28315 367.52471 -53.67473
E(xc) -2611.00860 -2609.42830 -2610.88838 0.74437 -0.19918 -0.43716
Local ************************117903.91551 -2.98112 -724.31516 140.14597
n-local -802.76727 -796.77439 -782.91688 -10.25285 -3.27974 0.26290
augment 336.10945 331.16997 330.22042 -0.04068 1.33754 2.00796
Kinetic 10543.73689 10463.15516 10447.12265 -1.78086 19.35445 31.82760
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5910343 -25.0729482 -40.3750039 9.2053690 2.1098806 0.2279617
in kB -12.6697953 -18.0585813 -29.0797589 6.6300900 1.5196239 0.1641875
external PRESSURE = -19.9360452 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.105E+03 -.889E+02 0.836E+02 -.355E-13 0.369E-12 0.151E-11 0.105E+03 0.890E+02 -.834E+02 0.998E-02 -.446E-01 -.143E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.014628 0.077712 -0.008407
3.61639 1.20186 7.19583 -0.068171 -0.049493 0.003565
2.94249 0.85735 14.25843 -0.010548 -0.153358 0.143229
0.95336 3.86737 3.50655 -0.034440 0.006312 0.096550
0.88511 3.71588 10.83686 -0.200215 0.405864 -0.812164
3.39957 3.60760 5.35624 0.012790 0.011271 0.059788
3.33944 3.37238 12.56219 0.116882 0.087547 -0.113179
1.23036 6.14443 8.94875 -0.071684 -0.161093 0.128964
3.67381 6.07690 7.18436 -0.004713 0.011931 0.116257
3.23419 5.75680 14.45725 0.169136 0.016292 0.013324
1.08088 8.72505 3.43409 0.000348 -0.003367 0.098754
0.83505 8.52989 10.86021 0.403746 -0.209187 -0.036449
3.47900 8.48857 5.35309 0.000029 -0.052677 0.090945
3.35482 8.16615 12.63620 -0.069347 0.128165 -0.320290
6.06295 1.68164 9.06016 0.062771 -0.081652 -0.248247
8.44711 0.95776 7.22042 0.085059 -0.006328 -0.037506
7.90380 1.20852 14.46567 0.032704 -0.022763 -0.073938
5.78885 3.58967 3.47989 0.008395 0.012501 0.071880
5.82152 4.13223 10.79981 -0.256025 0.877978 -0.295918
8.22723 3.38064 5.37634 0.032676 0.014850 0.090531
8.14717 3.44750 12.55561 -0.118178 0.036398 -0.058142
6.13485 6.60862 9.02305 -0.040094 -0.071931 0.086694
8.50944 5.88563 7.14719 0.036126 0.039978 0.086591
7.93514 6.40514 15.28205 0.248008 0.087406 -0.176969
5.86005 8.46696 3.45793 0.005210 0.020849 0.096729
5.72428 9.00627 10.85230 0.317098 -0.682943 0.482855
8.32562 8.27961 5.30484 0.010273 -0.021132 0.107708
8.17213 8.34414 12.77080 -0.077150 -0.007402 -0.094363
9.39809 3.78066 15.24602 -0.065139 -0.048892 0.039469
5.24998 2.17510 15.23485 -0.040464 -0.180312 -0.005985
5.51482 5.02308 16.55210 0.104578 0.165045 0.172932
0.67119 0.16173 2.42132 -0.003418 -0.012484 -0.038338
0.76780 0.29346 10.27278 -0.103043 -0.026210 0.006027
2.91128 2.35946 6.28834 -0.000056 0.033973 -0.014392
2.93405 1.81091 12.92558 -0.030319 -0.050213 0.006256
1.47831 2.63152 2.52086 0.014445 0.001772 -0.048564
1.49556 2.70844 9.72226 -0.034983 -0.137271 -0.043685
4.04844 4.78404 6.27610 0.013565 -0.108944 -0.062213
3.46709 4.25058 13.92692 -0.043320 -0.066736 0.063616
4.50654 3.02370 4.31286 0.059673 -0.024813 -0.046732
4.34341 3.66693 11.26079 -0.504933 -0.699954 1.195802
2.14386 4.25717 4.55451 -0.074827 0.019553 -0.052783
1.90778 3.96194 12.03038 0.019839 -0.019103 0.100704
2.57870 0.69806 8.34730 0.034097 -0.001563 -0.021364
1.45702 0.69938 14.93150 0.163466 -0.031917 -0.144773
0.11021 1.42344 7.87481 -0.028260 0.020378 -0.019595
8.73539 2.25453 15.43370 0.010185 0.083235 -0.024221
0.46855 5.08377 2.57039 0.014255 -0.001827 -0.025323
0.66453 5.14960 10.10374 -0.273907 0.135179 -0.387447
2.97805 7.24526 6.28421 -0.020862 0.085428 -0.067914
3.72437 6.70835 13.21687 -0.009443 -0.105758 -0.067789
1.58928 7.44464 2.49881 0.010989 -0.015430 -0.043101
1.37728 7.59736 9.65529 -0.051176 0.114419 0.027990
4.08337 9.68223 6.28579 0.017351 -0.056765 -0.035573
3.65781 9.19849 13.85284 -0.108826 0.200937 0.143815
4.61780 7.90053 4.34818 0.055932 0.008712 -0.042563
4.25961 8.49336 11.33067 0.189861 0.034188 -0.125384
2.24916 9.12422 4.50229 -0.068353 0.024501 -0.053600
1.80195 8.40118 12.17180 0.097782 -0.024531 0.087487
2.67365 5.63953 8.39714 0.044856 0.019997 -0.062115
0.25361 6.27231 7.66067 -0.003691 0.047518 -0.069780
8.98462 5.24702 15.92133 0.031484 -0.028257 -0.038167
5.41072 9.63904 2.44869 0.022985 -0.014610 -0.036298
5.58200 0.79556 10.34351 0.072455 -0.042579 0.262786
7.93904 1.91280 6.00913 -0.028236 0.059498 -0.021265
7.63304 1.96484 13.03021 -0.002879 -0.079628 0.134239
6.31234 2.32119 2.53686 -0.010328 -0.008427 -0.037782
6.39338 3.17739 9.61049 0.072826 -0.046895 0.215971
8.53974 4.34863 6.64330 -0.019380 -0.111093 -0.088830
8.97436 4.17998 13.72369 0.057168 0.076003 0.110626
9.47558 3.22251 4.35528 0.091849 -0.018737 -0.078750
9.19630 3.19497 11.41241 1.155062 -0.334942 -1.796653
6.95325 3.96298 4.55802 -0.069372 0.017749 -0.052573
6.85734 4.25548 12.05062 0.058169 -0.000078 0.060018
7.36775 0.96360 8.43014 -0.107986 0.030678 0.082465
6.48487 1.04199 15.28833 0.000213 -0.028390 -0.017153
4.92637 1.82554 7.91693 0.053255 0.019119 0.069143
3.82129 1.44940 15.51928 -0.097651 0.028437 -0.206236
5.37401 4.77851 2.47698 0.012760 0.011378 -0.050780
5.70209 5.65574 10.26315 -0.208442 0.032412 -0.313566
8.02405 6.79255 5.89061 -0.023917 0.079326 -0.066114
8.13658 7.00444 13.73457 -0.048272 -0.094927 0.170609
6.35244 7.18407 2.51896 0.016000 0.001152 -0.038960
6.29235 8.10836 9.62738 -0.012622 0.127713 -0.044256
8.64195 9.21814 6.59683 -0.000086 -0.062853 -0.052623
8.59838 9.53882 13.92958 -0.031538 0.146774 0.069071
9.57290 8.14634 4.28435 0.100143 -0.005699 -0.076929
9.10077 8.08767 11.38626 -0.851214 0.398169 1.903591
7.05564 8.87635 4.48975 -0.087627 0.047098 -0.078058
6.72941 8.83894 12.16321 0.120109 -0.027995 0.109544
7.53745 6.07474 8.42896 -0.019655 -0.012005 -0.010990
6.49453 5.68426 15.38026 0.073210 0.001191 -0.279234
5.04257 6.65376 7.83014 -0.019990 0.018835 -0.070447
4.12040 5.81375 15.82389 0.433611 -0.141634 -0.147716
5.36111 3.40692 16.26017 0.031508 0.108855 0.089499
5.26696 2.63219 13.64660 -0.105925 0.001939 0.039422
8.10849 7.61163 16.38462 -0.014098 0.021013 0.016744
1.17666 3.57358 15.76801 0.056494 0.033390 0.013022
1.73733 6.32514 14.77716 -0.140193 0.043159 0.007544
6.55215 4.97443 17.92325 -0.104126 0.346036 -0.458876
4.31920 5.67415 18.02903 -0.341572 0.089045 0.360711
0.97890 1.10553 2.51757 -0.001630 -0.009179 0.007010
1.91994 2.91559 1.70414 0.005537 -0.010530 0.023298
0.90863 5.97807 2.57133 -0.003991 -0.014534 0.012976
2.02044 7.69333 1.66475 -0.001043 -0.009649 0.041762
5.74587 0.83143 2.53578 0.000818 -0.017434 -0.010500
6.68857 2.58671 1.68167 0.000477 -0.004113 0.026685
5.74850 5.70069 2.54215 0.004846 -0.012886 0.009238
6.74205 7.43679 1.66582 0.008234 -0.014233 0.035179
5.98373 2.20480 13.12511 0.004696 0.008487 -0.016396
0.78081 0.14097 14.49796 -0.025396 0.021235 0.024015
7.50361 8.36543 16.28112 0.061705 0.057250 0.013782
1.44624 2.63154 15.79581 -0.005091 0.022022 -0.013221
1.19877 5.96243 15.50323 0.130383 -0.024176 0.037922
7.49820 5.16994 17.79520 -0.113483 -0.096296 -0.199355
4.81926 6.17824 18.68235 0.641943 -0.188123 0.727158
3.94359 6.34964 17.41731 -0.784110 -0.081901 -0.211960
-----------------------------------------------------------------------------------
total drift: 0.084606 0.046098 0.051051
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.9187637357 eV
energy without entropy= -846.0575667927 energy(sigma->0) = -845.96503142
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.980 0.495 2.105
4 0.627 0.982 0.504 2.113
5 0.625 1.000 0.533 2.158
6 0.619 0.975 0.509 2.103
7 0.607 0.933 0.479 2.019
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.985 0.508 2.119
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.115
13 0.619 0.974 0.508 2.102
14 0.624 0.988 0.518 2.131
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.471 2.037
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.637 1.035 0.560 2.232
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.619 0.941 0.465 2.026
25 0.629 0.982 0.501 2.112
26 0.616 0.967 0.503 2.086
27 0.617 0.980 0.518 2.116
28 0.599 0.890 0.430 1.919
29 0.624 0.958 0.475 2.056
30 0.625 0.972 0.492 2.090
31 0.589 0.869 0.426 1.884
32 1.238 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.975 0.006 4.218
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.240
38 1.232 2.996 0.005 4.234
39 1.236 3.008 0.006 4.250
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.252
44 1.235 2.992 0.006 4.232
45 1.240 2.965 0.010 4.215
46 1.230 3.006 0.005 4.241
47 1.237 2.960 0.006 4.202
48 1.238 2.973 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.234 2.989 0.006 4.229
51 1.236 2.992 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 2.986 0.007 4.234
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 2.991 0.005 4.229
60 1.235 2.990 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.241 2.947 0.006 4.194
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.240 2.953 0.006 4.199
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.236
82 1.229 2.965 0.004 4.199
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.946 0.005 4.184
87 1.229 3.009 0.004 4.242
88 1.239 2.955 0.006 4.199
89 1.233 2.994 0.005 4.232
90 1.229 2.980 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.983 0.006 4.229
93 1.230 3.008 0.005 4.243
94 1.239 2.966 0.005 4.210
95 1.229 2.996 0.005 4.231
96 1.245 2.981 0.010 4.237
97 1.245 2.951 0.011 4.207
98 1.245 2.958 0.011 4.214
99 1.241 2.964 0.010 4.216
100 1.246 2.934 0.010 4.190
101 1.257 2.962 0.016 4.235
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.139 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.153 0.006 0.000 0.159
116 0.157 0.006 0.000 0.163
117 0.147 0.006 0.000 0.153
--------------------------------------------------
tot 108.11 239.22 16.07 363.40
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1099.231
User time (sec): 878.416
System time (sec): 220.815
Elapsed time (sec): 1099.810
Maximum memory used (kb): 949316.
Average memory used (kb): N/A
Minor page faults: 336952
Major page faults: 0
Voluntary context switches: 26215