./iterations/neb0_image09_iter5_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 2025.06.30 20:52:43
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 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.340 0.351 0.537- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.123 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.373 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.318 0.598 0.614- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.841 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.619 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.863 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.122 0.616- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.590 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.594 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.841 0.349 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.832 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.626 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.870 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.658 0.653- 97 1.64 92 1.64 82 1.66 62 1.68
25 0.598 0.871 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.584 0.926 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.851 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.389 0.650- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.545 0.215 0.653- 95 1.61 78 1.62 96 1.64 76 1.67
31 0.627 0.482 0.721- 100 1.63 95 1.64 92 1.65 101 1.76
32 0.065 0.019 0.104- 102 1.00 11 1.61
33 0.075 0.032 0.439- 12 1.62 1 1.63
34 0.295 0.244 0.269- 2 1.63 6 1.63
35 0.308 0.189 0.553- 3 1.64 7 1.65
36 0.148 0.272 0.108- 103 0.97 4 1.67
37 0.150 0.280 0.415- 1 1.62 5 1.62
38 0.412 0.493 0.268- 9 1.62 6 1.63
39 0.353 0.442 0.596- 10 1.62 7 1.64
40 0.459 0.312 0.184- 6 1.63 18 1.63
41 0.442 0.378 0.481- 19 1.62 7 1.67
42 0.216 0.439 0.195- 6 1.63 4 1.63
43 0.191 0.406 0.515- 5 1.60 7 1.64
44 0.261 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.076 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.657- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.374 0.688 0.560- 14 1.61 10 1.64
52 0.159 0.766 0.107- 105 0.97 11 1.67
53 0.138 0.782 0.412- 12 1.62 8 1.62
54 0.415 0.996 0.269- 2 1.63 13 1.63
55 0.372 0.943 0.592- 3 1.62 14 1.63
56 0.470 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.227 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.935 0.547 0.677- 29 1.68 24 1.68
63 0.552 0.991 0.105- 106 1.00 25 1.61
64 0.569 0.084 0.442- 26 1.62 15 1.63
65 0.811 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.200 0.556- 21 1.64 17 1.64
67 0.644 0.240 0.109- 107 0.97 18 1.67
68 0.652 0.328 0.410- 15 1.63 19 1.63
69 0.873 0.448 0.284- 23 1.62 20 1.62
70 0.914 0.430 0.586- 21 1.61 29 1.63
71 0.969 0.333 0.186- 20 1.62 4 1.62
72 0.940 0.330 0.487- 21 1.57 5 1.63
73 0.710 0.409 0.195- 20 1.62 18 1.63
74 0.700 0.437 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.095 0.651- 17 1.65 30 1.67
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.148 0.663- 30 1.62 3 1.65
79 0.548 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.820 0.699 0.252- 23 1.62 27 1.63
82 0.823 0.719 0.587- 28 1.66 24 1.66
83 0.648 0.739 0.108- 109 0.97 25 1.66
84 0.642 0.834 0.411- 26 1.62 22 1.62
85 0.883 0.948 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.593- 17 1.66 28 1.71
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.68
89 0.720 0.913 0.192- 27 1.62 25 1.63
90 0.687 0.909 0.520- 28 1.64 26 1.66
91 0.770 0.625 0.360- 22 1.61 23 1.62
92 0.676 0.568 0.664- 24 1.64 31 1.65
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.676- 117 0.99 10 1.66
95 0.568 0.332 0.701- 30 1.61 31 1.64
96 0.545 0.278 0.588- 110 0.98 30 1.64
97 0.832 0.783 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.160 0.651 0.622- 114 0.98 10 1.63
100 0.759 0.431 0.758- 115 0.97 31 1.63
101 0.525 0.576 0.769- 116 1.01 31 1.76
102 0.097 0.116 0.108- 32 1.00
103 0.193 0.301 0.073- 36 0.97
104 0.090 0.616 0.110- 48 1.00
105 0.204 0.792 0.071- 52 0.97
106 0.586 0.087 0.109- 63 1.00
107 0.683 0.268 0.072- 67 0.97
108 0.586 0.587 0.109- 79 1.00
109 0.688 0.765 0.071- 83 0.97
110 0.614 0.234 0.564- 96 0.98
111 0.081 0.019 0.618- 45 0.98
112 0.770 0.861 0.696- 97 0.97
113 0.146 0.267 0.672- 98 0.98
114 0.106 0.618 0.654- 99 0.98
115 0.833 0.495 0.766- 100 0.97
116 0.555 0.554 0.809- 101 1.01
117 0.373 0.691 0.704- 94 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)
0.121791400 0.131523800 0.386294000
0.367460550 0.125422350 0.307429740
0.304359450 0.089579340 0.609368640
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340099070 0.350573220 0.537206370
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.318046650 0.597928830 0.614293770
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339302020 0.841221480 0.538728690
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.812463060 0.121854180 0.616496160
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831689400 0.353787590 0.536182080
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.816421680 0.657667110 0.652907890
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834601770 0.856509030 0.545188600
0.964491090 0.388828240 0.650476780
0.545149860 0.215333890 0.653249140
0.626714010 0.481858980 0.720545550
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307967070 0.188529460 0.552961080
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353480590 0.441641460 0.595573810
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191217690 0.405809080 0.514632900
0.260968990 0.073721060 0.356579720
0.150843890 0.075918450 0.636806680
0.007642540 0.148162020 0.336411780
0.895830470 0.231411480 0.657491810
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374145110 0.687953470 0.559919000
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371561090 0.942806680 0.592184650
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180550810 0.868227400 0.519833450
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.935417820 0.546562520 0.676761670
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780885870 0.200212150 0.555753270
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.913896170 0.430399830 0.586398960
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699598950 0.437241520 0.514763460
0.752439570 0.100971920 0.360115750
0.668190250 0.095411450 0.651488820
0.501895550 0.189427200 0.338209490
0.395037630 0.147570030 0.663461770
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823301070 0.719368160 0.586856730
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.885357670 0.978501790 0.593346920
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687194330 0.908932310 0.519509440
0.769855280 0.625497020 0.360065400
0.675692980 0.568459650 0.663553600
0.513820880 0.684917630 0.334504850
0.398732980 0.619425800 0.676208750
0.567917130 0.331731810 0.701145370
0.545176860 0.277888320 0.588139100
0.831530010 0.782512140 0.699341190
0.120888990 0.364772130 0.671810920
0.160052220 0.651105220 0.621535800
0.759409160 0.431497550 0.757582380
0.525188980 0.576484360 0.768900660
0.096791500 0.115537260 0.107740110
0.193364540 0.301292740 0.073019520
0.089579700 0.615576420 0.110035070
0.203678490 0.791602890 0.071338170
0.585996230 0.087408040 0.108517420
0.682739690 0.267541050 0.072060390
0.586266540 0.587110340 0.108789430
0.688228400 0.765275110 0.071383700
0.613763700 0.233631850 0.563521830
0.081314970 0.018777760 0.618319970
0.770232060 0.860701100 0.695513540
0.145528850 0.267135780 0.672466750
0.106009460 0.617512430 0.653842960
0.832979320 0.495038260 0.765704190
0.555041030 0.553861520 0.809200500
0.373256860 0.691418170 0.704224450
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)
0.12179140 0.13152380 0.38629400
0.36746055 0.12542235 0.30742974
0.30435945 0.08957934 0.60936864
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34009907 0.35057322 0.53720637
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31804665 0.59792883 0.61429377
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33930202 0.84122148 0.53872869
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81246306 0.12185418 0.61649616
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83168940 0.35378759 0.53618208
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81642168 0.65766711 0.65290789
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83460177 0.85650903 0.54518860
0.96449109 0.38882824 0.65047678
0.54514986 0.21533389 0.65324914
0.62671401 0.48185898 0.72054555
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30796707 0.18852946 0.55296108
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35348059 0.44164146 0.59557381
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19121769 0.40580908 0.51463290
0.26096899 0.07372106 0.35657972
0.15084389 0.07591845 0.63680668
0.00764254 0.14816202 0.33641178
0.89583047 0.23141148 0.65749181
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37414511 0.68795347 0.55991900
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37156109 0.94280668 0.59218465
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18055081 0.86822740 0.51983345
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93541782 0.54656252 0.67676167
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78088587 0.20021215 0.55575327
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91389617 0.43039983 0.58639896
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69959895 0.43724152 0.51476346
0.75243957 0.10097192 0.36011575
0.66819025 0.09541145 0.65148882
0.50189555 0.18942720 0.33820949
0.39503763 0.14757003 0.66346177
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82330107 0.71936816 0.58685673
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88535767 0.97850179 0.59334692
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68719433 0.90893231 0.51950944
0.76985528 0.62549702 0.36006540
0.67569298 0.56845965 0.66355360
0.51382088 0.68491763 0.33450485
0.39873298 0.61942580 0.67620875
0.56791713 0.33173181 0.70114537
0.54517686 0.27788832 0.58813910
0.83153001 0.78251214 0.69934119
0.12088899 0.36477213 0.67181092
0.16005222 0.65110522 0.62153580
0.75940916 0.43149755 0.75758238
0.52518898 0.57648436 0.76890066
0.09679150 0.11553726 0.10774011
0.19336454 0.30129274 0.07301952
0.08957970 0.61557642 0.11003507
0.20367849 0.79160289 0.07133817
0.58599623 0.08740804 0.10851742
0.68273969 0.26754105 0.07206039
0.58626654 0.58711034 0.10878943
0.68822840 0.76527511 0.07138370
0.61376370 0.23363185 0.56352183
0.08131497 0.01877776 0.61831997
0.77023206 0.86070110 0.69551354
0.14552885 0.26713578 0.67246675
0.10600946 0.61751243 0.65384296
0.83297932 0.49503826 0.76570419
0.55504103 0.55386152 0.80920050
0.37325686 0.69141817 0.70422445
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96577588 0.87288975 14.27609350
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.31403417 3.41609764 12.58549893
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.09914833 5.82640986 14.39147787
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30626746 8.19713129 12.62116336
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91690004 1.18738612 14.44307476
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10424765 3.44741949 12.56150219
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.95547410 6.40851877 15.29611712
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13262672 8.34609807 12.77250406
9.39830982 3.78886680 15.23916185
5.31211468 2.09828233 15.30411181
6.10690186 4.69538810 16.88071057
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
3.00092968 1.83709139 12.95459523
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44442798 4.30349571 13.95291264
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86328636 3.95433353 12.05665490
2.54296535 0.71836160 8.35383557
1.46987113 0.73977367 14.91890312
0.07447136 1.44373813 7.88134753
8.72925877 2.25494751 15.40350773
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64578968 6.70363876 13.11760316
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62061016 9.18700999 13.87351248
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75934487 8.46028562 12.17849172
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.11501057 5.32588009 15.85495584
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60920180 1.95093126 13.02000977
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90529673 4.19395367 13.73796719
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81711604 4.26062129 12.05971362
7.33201195 0.98390270 8.43667655
6.51105962 0.92971970 15.26287160
4.89063085 1.84583925 7.92346370
3.84937308 1.43796959 15.54337004
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02250908 7.00975355 13.74869168
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62720845 9.53483456 13.90074177
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69624145 8.85692729 12.17090092
7.50171620 6.09504312 8.43549697
6.58416862 5.53925274 15.54552140
5.00683508 6.67405656 7.83667258
3.88538175 6.03588321 15.84200221
5.53396625 3.23250091 16.42620936
5.31237778 2.70783271 13.77873463
8.10269451 7.62504870 16.38394161
1.17798100 3.55445636 15.73897125
1.55960005 6.34457762 14.56114183
7.39992587 4.20465021 17.74839757
5.11760948 5.61744808 18.01355861
0.94316735 1.12583203 2.52410082
1.88420595 2.93589287 1.71067795
0.87289326 5.99837362 2.57786641
1.98470838 7.71363187 1.67128782
5.71013478 0.85173191 2.54231139
6.65283402 2.60700560 1.68820776
5.71276877 5.72099103 2.54868395
6.70631776 7.45708556 1.67235448
5.98070990 2.27658351 13.20200911
0.79235909 0.18297650 14.48580239
7.50538767 8.38694694 16.29426865
1.41807968 2.60305652 15.75433583
1.03299010 6.01723872 15.31802364
8.11681705 4.82381122 17.93867274
5.40849741 5.39700389 18.95769037
3.63713429 6.73739990 16.49834506
--------------------------------------------------------------------------------------------------------
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 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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 1352
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4233541E+04 (-0.2385868E+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 = 46170.54239894
-Hartree energ DENC = -76282.69431465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62728481
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01158802
eigenvalues EBANDS = -1927.00593831
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.54093522 eV
energy without entropy = 4233.52934719 energy(sigma->0) = 4233.53707254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4660134E+04 (-0.4559339E+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 = 46170.54239894
-Hartree energ DENC = -76282.69431465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62728481
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01484224
eigenvalues EBANDS = -6587.14292239
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.59279465 eV
energy without entropy = -426.60763688 energy(sigma->0) = -426.59774206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5158463E+03 (-0.5136043E+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 = 46170.54239894
-Hartree energ DENC = -76282.69431465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62728481
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01196476
eigenvalues EBANDS = -7102.98632757
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.43907732 eV
energy without entropy = -942.45104207 energy(sigma->0) = -942.44306557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1236545E+02 (-0.1232035E+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 = 46170.54239894
-Hartree energ DENC = -76282.69431465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62728481
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01190437
eigenvalues EBANDS = -7115.35171882
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.80452894 eV
energy without entropy = -954.81643331 energy(sigma->0) = -954.80849706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4076547E+00 (-0.4071343E+00)
number of electron 560.0000415 magnetization
augmentation part 51.8579626 magnetization
Broyden mixing:
rms(total) = 0.81138E+01 rms(broyden)= 0.81082E+01
rms(prec ) = 0.84259E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -76282.69431465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62728481
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01189228
eigenvalues EBANDS = -7115.75936138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.21218360 eV
energy without entropy = -955.22407588 energy(sigma->0) = -955.21614769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079003E+03 (-0.4705684E+02)
number of electron 560.0000350 magnetization
augmentation part 42.2077081 magnetization
Broyden mixing:
rms(total) = 0.37595E+01 rms(broyden)= 0.37572E+01
rms(prec ) = 0.37925E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1333
1.1333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -77597.60707415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.41550888
PAW double counting = 45853.47847706 -45456.79677900
entropy T*S EENTRO = 0.01271257
eigenvalues EBANDS = -5753.07431510
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.31189979 eV
energy without entropy = -847.32461236 energy(sigma->0) = -847.31613732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4809484E+00 (-0.1435372E+01)
number of electron 560.0000349 magnetization
augmentation part 41.5352937 magnetization
Broyden mixing:
rms(total) = 0.14599E+01 rms(broyden)= 0.14597E+01
rms(prec ) = 0.14888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.2767 1.2767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -77813.57303110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.43219223
PAW double counting = 65423.13764132 -65026.09918569
entropy T*S EENTRO = 0.03167229
eigenvalues EBANDS = -5548.01981036
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83095139 eV
energy without entropy = -846.86262367 energy(sigma->0) = -846.84150881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3942011E+00 (-0.9701717E-01)
number of electron 560.0000351 magnetization
augmentation part 41.7476837 magnetization
Broyden mixing:
rms(total) = 0.60891E+00 rms(broyden)= 0.60875E+00
rms(prec ) = 0.63060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
1.0755 1.0755 2.3902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -77922.18002846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.39884609
PAW double counting = 75397.34338702 -75000.35666789
entropy T*S EENTRO = 0.10976068
eigenvalues EBANDS = -5443.01161769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.43675031 eV
energy without entropy = -846.54651099 energy(sigma->0) = -846.47333720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4182
total energy-change (2. order) :-0.2715841E-01 (-0.8758629E-01)
number of electron 560.0000349 magnetization
augmentation part 41.6918801 magnetization
Broyden mixing:
rms(total) = 0.18024E+00 rms(broyden)= 0.17975E+00
rms(prec ) = 0.20081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3315
2.5129 1.0971 1.0971 0.6189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -78048.94970213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.82400770
PAW double counting = 82613.74635648 -82217.28204804
entropy T*S EENTRO = 0.07417297
eigenvalues EBANDS = -5321.13626564
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46390872 eV
energy without entropy = -846.53808170 energy(sigma->0) = -846.48863305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.7664468E-01 (-0.2338961E-01)
number of electron 560.0000349 magnetization
augmentation part 41.6554340 magnetization
Broyden mixing:
rms(total) = 0.14561E+00 rms(broyden)= 0.14552E+00
rms(prec ) = 0.16704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2079
2.5238 1.1089 1.1089 0.6490 0.6490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -78075.18320903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.63745134
PAW double counting = 83121.15427342 -82724.72952050
entropy T*S EENTRO = 0.09978414
eigenvalues EBANDS = -5295.62561334
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38726404 eV
energy without entropy = -846.48704818 energy(sigma->0) = -846.42052542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.2159405E-01 (-0.2156078E-01)
number of electron 560.0000353 magnetization
augmentation part 41.6483833 magnetization
Broyden mixing:
rms(total) = 0.16633E+00 rms(broyden)= 0.16540E+00
rms(prec ) = 0.18819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0604
2.5383 1.1145 1.1145 0.6272 0.6272 0.3407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -78085.27726935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.73172688
PAW double counting = 82983.21382868 -82586.74892783
entropy T*S EENTRO = 0.10475254
eigenvalues EBANDS = -5285.64935085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36566999 eV
energy without entropy = -846.47042253 energy(sigma->0) = -846.40058751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.1462851E-01 (-0.4930667E-02)
number of electron 560.0000350 magnetization
augmentation part 41.6478293 magnetization
Broyden mixing:
rms(total) = 0.10836E+00 rms(broyden)= 0.10730E+00
rms(prec ) = 0.12795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0172
2.5390 1.1378 1.1378 0.8112 0.8112 0.4721 0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -78091.65792262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.80480863
PAW double counting = 82953.80942361 -82557.32908334
entropy T*S EENTRO = 0.12157474
eigenvalues EBANDS = -5279.35941244
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35104149 eV
energy without entropy = -846.47261622 energy(sigma->0) = -846.39156640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3858
total energy-change (2. order) : 0.2523966E-01 (-0.2752802E-02)
number of electron 560.0000350 magnetization
augmentation part 41.6480829 magnetization
Broyden mixing:
rms(total) = 0.63762E-01 rms(broyden)= 0.63597E-01
rms(prec ) = 0.76957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0022
2.5391 1.2121 1.1068 0.9549 0.9549 0.6074 0.4081 0.2342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -78101.60599231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88048949
PAW double counting = 82767.62465772 -82371.09866113
entropy T*S EENTRO = 0.13124260
eigenvalues EBANDS = -5269.51710813
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32580183 eV
energy without entropy = -846.45704443 energy(sigma->0) = -846.36954936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.4352055E-02 (-0.6583699E-02)
number of electron 560.0000350 magnetization
augmentation part 41.6456106 magnetization
Broyden mixing:
rms(total) = 0.58381E-01 rms(broyden)= 0.57938E-01
rms(prec ) = 0.69088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9989
2.5564 1.6360 1.0020 1.0020 0.8863 0.8863 0.3952 0.3952 0.2304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -78111.00554493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.96608121
PAW double counting = 82627.75061247 -82231.19075788
entropy T*S EENTRO = 0.13029146
eigenvalues EBANDS = -5260.23170203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32144977 eV
energy without entropy = -846.45174123 energy(sigma->0) = -846.36488026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.6201022E-02 (-0.1800950E-02)
number of electron 560.0000350 magnetization
augmentation part 41.6434190 magnetization
Broyden mixing:
rms(total) = 0.28955E-01 rms(broyden)= 0.28836E-01
rms(prec ) = 0.39572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0590
2.5456 2.1919 0.9881 0.9881 1.0435 1.0435 0.8018 0.3794 0.3794 0.2292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -78124.70671631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09030552
PAW double counting = 82475.75901895 -82079.16219211
entropy T*S EENTRO = 0.13525421
eigenvalues EBANDS = -5246.69048894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31524875 eV
energy without entropy = -846.45050296 energy(sigma->0) = -846.36033349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.2311041E-02 (-0.1542954E-02)
number of electron 560.0000350 magnetization
augmentation part 41.6437936 magnetization
Broyden mixing:
rms(total) = 0.32723E-01 rms(broyden)= 0.32520E-01
rms(prec ) = 0.41675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0713
2.6038 2.4620 0.9145 0.9145 1.1716 1.1716 1.0422 0.4824 0.3960 0.3960
0.2298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -78140.06165100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19017383
PAW double counting = 82305.38376974 -81908.74169409
entropy T*S EENTRO = 0.13814369
eigenvalues EBANDS = -5231.48124980
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31293771 eV
energy without entropy = -846.45108140 energy(sigma->0) = -846.35898561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.1265528E-03 (-0.2991452E-02)
number of electron 560.0000350 magnetization
augmentation part 41.6450314 magnetization
Broyden mixing:
rms(total) = 0.34861E-01 rms(broyden)= 0.34451E-01
rms(prec ) = 0.43542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0559
2.7360 2.5393 0.9563 0.9563 1.1247 1.1247 0.9537 0.9537 0.3824 0.3824
0.2296 0.3321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -78152.17109143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23067257
PAW double counting = 82246.24525772 -81849.57774441
entropy T*S EENTRO = 0.13992192
eigenvalues EBANDS = -5219.43939745
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31281116 eV
energy without entropy = -846.45273307 energy(sigma->0) = -846.35945180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.5161273E-05 (-0.3711810E-03)
number of electron 560.0000350 magnetization
augmentation part 41.6444667 magnetization
Broyden mixing:
rms(total) = 0.18252E-01 rms(broyden)= 0.18216E-01
rms(prec ) = 0.23100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0477
2.8226 2.5690 0.9753 0.9753 1.1106 1.1106 1.0292 1.0292 0.6304 0.2296
0.3889 0.3889 0.3612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -78158.24970705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26338407
PAW double counting = 82235.26245904 -81838.58992638
entropy T*S EENTRO = 0.14142680
eigenvalues EBANDS = -5213.40001240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31280599 eV
energy without entropy = -846.45423280 energy(sigma->0) = -846.35994826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2063359E-02 (-0.1663016E-03)
number of electron 560.0000350 magnetization
augmentation part 41.6436606 magnetization
Broyden mixing:
rms(total) = 0.89636E-02 rms(broyden)= 0.88981E-02
rms(prec ) = 0.12857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1104
3.1027 2.5449 1.9415 0.9359 0.9359 1.0418 1.0137 1.0137 0.8323 0.8323
0.3860 0.3860 0.2296 0.3490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -78164.77747953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28576465
PAW double counting = 82250.29607051 -81853.62099813
entropy T*S EENTRO = 0.14177872
eigenvalues EBANDS = -5206.89957550
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31486935 eV
energy without entropy = -846.45664807 energy(sigma->0) = -846.36212893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3985049E-02 (-0.1165581E-03)
number of electron 560.0000350 magnetization
augmentation part 41.6434692 magnetization
Broyden mixing:
rms(total) = 0.83073E-02 rms(broyden)= 0.82285E-02
rms(prec ) = 0.10621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1437
3.6023 2.5622 2.1894 0.9370 0.9370 1.0314 1.0314 1.0266 1.0266 0.7298
0.7298 0.2296 0.3863 0.3863 0.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -78173.25889743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30876515
PAW double counting = 82286.39368591 -81889.71665485
entropy T*S EENTRO = 0.14289106
eigenvalues EBANDS = -5198.44821417
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.31885440 eV
energy without entropy = -846.46174546 energy(sigma->0) = -846.36648476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1941964E-02 (-0.5605840E-04)
number of electron 560.0000350 magnetization
augmentation part 41.6433179 magnetization
Broyden mixing:
rms(total) = 0.48808E-02 rms(broyden)= 0.48623E-02
rms(prec ) = 0.62134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1982
4.3127 2.6032 2.2373 1.2579 1.2579 0.9272 0.9272 1.0307 1.0307 0.8542
0.8542 0.5279 0.2296 0.3860 0.3860 0.3490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -78176.83596485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31683972
PAW double counting = 82293.88739971 -81897.21023570
entropy T*S EENTRO = 0.14291728
eigenvalues EBANDS = -5194.88132245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32079637 eV
energy without entropy = -846.46371364 energy(sigma->0) = -846.36843546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2108175E-02 (-0.3228382E-04)
number of electron 560.0000350 magnetization
augmentation part 41.6429617 magnetization
Broyden mixing:
rms(total) = 0.37675E-02 rms(broyden)= 0.37408E-02
rms(prec ) = 0.46632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2487
5.1783 2.6950 2.4516 1.3505 0.9332 0.9332 1.0406 1.0406 1.0685 1.0685
0.7962 0.7962 0.5240 0.3862 0.3862 0.2296 0.3494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -78180.08159949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32391215
PAW double counting = 82300.84071272 -81904.16492998
entropy T*S EENTRO = 0.14297435
eigenvalues EBANDS = -5191.64354421
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32290454 eV
energy without entropy = -846.46587889 energy(sigma->0) = -846.37056266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1121008E-02 (-0.1271081E-04)
number of electron 560.0000350 magnetization
augmentation part 41.6427172 magnetization
Broyden mixing:
rms(total) = 0.25164E-02 rms(broyden)= 0.25007E-02
rms(prec ) = 0.31280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2843
5.8786 2.7512 2.4825 1.3655 1.3655 0.9492 0.9492 1.1070 1.1070 0.8829
0.8829 0.8880 0.6293 0.5270 0.2296 0.3861 0.3861 0.3493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -78181.79857341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32621150
PAW double counting = 82308.52709298 -81911.85338783
entropy T*S EENTRO = 0.14316495
eigenvalues EBANDS = -5189.92810367
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32402555 eV
energy without entropy = -846.46719050 energy(sigma->0) = -846.37174720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.5571349E-03 (-0.5013328E-05)
number of electron 560.0000350 magnetization
augmentation part 41.6428481 magnetization
Broyden mixing:
rms(total) = 0.21977E-02 rms(broyden)= 0.21908E-02
rms(prec ) = 0.25602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3459
6.5186 2.8175 2.4094 2.4094 0.9345 0.9345 1.0134 1.0134 1.1269 1.1269
1.0751 0.8328 0.8328 0.6499 0.2296 0.5256 0.3861 0.3861 0.3494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -78182.54248479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32495869
PAW double counting = 82308.86452526 -81912.19122925
entropy T*S EENTRO = 0.14299369
eigenvalues EBANDS = -5189.18291620
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32458268 eV
energy without entropy = -846.46757637 energy(sigma->0) = -846.37224725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.4260886E-03 (-0.3581068E-05)
number of electron 560.0000350 magnetization
augmentation part 41.6428717 magnetization
Broyden mixing:
rms(total) = 0.12555E-02 rms(broyden)= 0.12499E-02
rms(prec ) = 0.15000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
7.2441 2.9381 2.5870 2.5870 0.9397 0.9397 1.1235 1.1235 1.1637 1.1637
0.8882 0.8882 0.9726 0.7459 0.7235 0.2296 0.5199 0.3861 0.3861 0.3494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -78182.90986935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32423803
PAW double counting = 82305.97664508 -81909.30384431
entropy T*S EENTRO = 0.14288689
eigenvalues EBANDS = -5188.81463505
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32500877 eV
energy without entropy = -846.46789567 energy(sigma->0) = -846.37263774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.1554546E-03 (-0.3057482E-05)
number of electron 560.0000350 magnetization
augmentation part 41.6428404 magnetization
Broyden mixing:
rms(total) = 0.11432E-02 rms(broyden)= 0.11266E-02
rms(prec ) = 0.12594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4131
7.4956 3.3197 2.5900 2.1191 2.1191 0.9374 0.9374 1.0432 1.0432 1.0498
1.0498 1.0197 0.8574 0.8574 0.6821 0.6821 0.2296 0.5209 0.3861 0.3861
0.3494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -78182.97768410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32413440
PAW double counting = 82306.41871191 -81909.74621467
entropy T*S EENTRO = 0.14271270
eigenvalues EBANDS = -5188.74639440
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32516423 eV
energy without entropy = -846.46787693 energy(sigma->0) = -846.37273513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.6371101E-04 (-0.1086422E-05)
number of electron 560.0000350 magnetization
augmentation part 41.6428219 magnetization
Broyden mixing:
rms(total) = 0.16076E-02 rms(broyden)= 0.16026E-02
rms(prec ) = 0.18202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4076
7.7295 3.5399 2.5463 2.1801 2.1801 1.0747 1.0747 0.9326 0.9326 1.0758
1.0758 1.0282 0.8085 0.8085 0.7330 0.7330 0.6416 0.2296 0.5214 0.3861
0.3861 0.3494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -78182.97018521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32430263
PAW double counting = 82307.44351839 -81910.77107575
entropy T*S EENTRO = 0.14269622
eigenvalues EBANDS = -5188.75405415
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32522794 eV
energy without entropy = -846.46792416 energy(sigma->0) = -846.37279335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1889659E-04 (-0.5290683E-06)
number of electron 560.0000350 magnetization
augmentation part 41.6428181 magnetization
Broyden mixing:
rms(total) = 0.94323E-03 rms(broyden)= 0.94193E-03
rms(prec ) = 0.10629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4127
7.7168 3.6089 2.4402 2.4402 1.9556 1.2127 1.2127 0.9404 0.9404 1.0960
1.0891 1.0891 0.9091 0.9091 0.8485 0.8485 0.7000 0.6624 0.2296 0.3861
0.3861 0.5212 0.3494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -78182.99266396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32423161
PAW double counting = 82307.04518151 -81910.37267642
entropy T*S EENTRO = 0.14268856
eigenvalues EBANDS = -5188.73157805
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32524684 eV
energy without entropy = -846.46793539 energy(sigma->0) = -846.37280969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1245282E-04 (-0.6343886E-06)
number of electron 560.0000350 magnetization
augmentation part 41.6428279 magnetization
Broyden mixing:
rms(total) = 0.20822E-03 rms(broyden)= 0.18430E-03
rms(prec ) = 0.21521E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4327
7.7426 3.8731 2.5099 2.5099 1.7179 1.7179 1.2932 1.2932 0.9409 0.9409
0.9181 0.9181 0.9765 0.9765 0.9852 0.9852 0.7863 0.7863 0.6404 0.2296
0.3861 0.3861 0.5215 0.3494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -78183.00489176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32424339
PAW double counting = 82306.45879994 -81909.78613273
entropy T*S EENTRO = 0.14270709
eigenvalues EBANDS = -5188.71955514
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32525929 eV
energy without entropy = -846.46796638 energy(sigma->0) = -846.37282832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1088816E-04 (-0.1165005E-06)
number of electron 560.0000350 magnetization
augmentation part 41.6428228 magnetization
Broyden mixing:
rms(total) = 0.15500E-03 rms(broyden)= 0.15293E-03
rms(prec ) = 0.17599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4490
7.9198 4.0127 2.8088 2.5136 2.1296 1.2834 1.2834 1.2506 1.2506 0.9401
0.9401 1.1548 0.9084 0.9084 1.0278 0.9264 0.9264 0.7627 0.7627 0.2296
0.3861 0.3861 0.3494 0.6415 0.5215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -78183.00313632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32429359
PAW double counting = 82306.06628655 -81909.39353305
entropy T*S EENTRO = 0.14269071
eigenvalues EBANDS = -5188.72144160
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32527018 eV
energy without entropy = -846.46796089 energy(sigma->0) = -846.37283375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4287605E-05 (-0.3973382E-07)
number of electron 560.0000350 magnetization
augmentation part 41.6428228 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46170.54239894
-Hartree energ DENC = -78183.00451978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32439842
PAW double counting = 82306.00800543 -81909.33517286
entropy T*S EENTRO = 0.14267252
eigenvalues EBANDS = -5188.72022813
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32527446 eV
energy without entropy = -846.46794698 energy(sigma->0) = -846.37283197
--------------------------------------------------------------------------------------------------------
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 -90.0816 2 -90.1001 3 -90.1591 4 -89.9125 5 -89.9524
6 -90.0964 7 -90.2940 8 -90.0280 9 -90.0552 10 -89.7624
11 -89.9117 12 -90.2187 13 -90.0941 14 -90.0372 15 -90.2075
16 -90.0603 17 -90.9529 18 -89.9165 19 -90.1724 20 -90.0656
21 -90.2463 22 -90.0054 23 -89.9875 24 -90.5759 25 -89.9169
26 -90.3316 27 -90.0763 28 -91.0609 29 -90.6831 30 -90.3856
31 -90.3558 32 -75.4668 33 -76.0813 34 -75.9753 35 -76.0216
36 -76.4619 37 -75.9224 38 -75.9708 39 -75.7205 40 -75.9781
41 -76.1090 42 -75.9994 43 -75.7288 44 -75.9596 45 -76.2523
46 -75.9318 47 -76.4896 48 -75.4491 49 -75.9039 50 -75.9303
51 -75.8876 52 -76.4474 53 -76.0428 54 -75.9878 55 -76.1171
56 -75.9856 57 -76.0855 58 -75.9954 59 -76.1554 60 -75.9276
61 -75.8954 62 -76.3608 63 -75.4554 64 -76.2495 65 -75.9380
66 -76.6980 67 -76.4956 68 -76.1873 69 -75.9401 70 -76.4073
71 -75.9989 72 -76.1808 73 -75.9922 74 -76.3258 75 -76.0025
76 -76.5217 77 -76.0521 78 -76.2139 79 -75.4535 80 -75.8705
81 -75.9189 82 -76.4277 83 -76.4988 84 -75.9840 85 -75.9675
86 -76.7459 87 -76.0084 88 -76.3313 89 -76.0045 90 -76.2399
91 -75.9407 92 -76.1242 93 -75.9537 94 -75.8186 95 -76.3039
96 -76.1625 97 -76.1887 98 -76.1650 99 -75.7246 100 -75.9959
101 -75.7457 102 -38.9468 103 -40.6931 104 -38.9594 105 -40.6700
106 -38.9290 107 -40.7216 108 -38.9470 109 -40.7250 110 -40.1982
111 -40.2336 112 -40.4347 113 -40.0001 114 -39.7400 115 -40.3377
116 -39.5871 117 -39.8157
E-fermi : -2.2966 XC(G=0): -6.1349 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2107 2.00000
2 -21.6758 2.00000
3 -21.6325 2.00000
4 -21.5341 2.00000
5 -21.5093 2.00000
6 -21.3968 2.00000
7 -21.3690 2.00000
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198 -4.3387 2.00000
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206 -4.1242 2.00000
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215 -3.8803 2.00000
216 -3.8564 2.00000
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224 -3.6826 2.00000
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226 -3.6270 2.00000
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233 -3.5338 2.00000
234 -3.5024 2.00000
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236 -3.4224 2.00000
237 -3.4091 2.00000
238 -3.3910 2.00000
239 -3.3725 2.00000
240 -3.3582 2.00000
241 -3.3512 2.00000
242 -3.3097 2.00000
243 -3.2864 2.00000
244 -3.2742 2.00000
245 -3.2460 2.00000
246 -3.2102 2.00000
247 -3.2005 2.00000
248 -3.1616 2.00000
249 -3.1500 2.00000
250 -3.1444 2.00000
251 -3.1140 2.00000
252 -3.0819 2.00000
253 -3.0692 2.00000
254 -3.0536 2.00000
255 -3.0066 2.00001
256 -2.9954 2.00001
257 -2.9891 2.00001
258 -2.9746 2.00002
259 -2.9515 2.00004
260 -2.9454 2.00004
261 -2.9233 2.00009
262 -2.9020 2.00016
263 -2.8751 2.00034
264 -2.8593 2.00051
265 -2.8444 2.00074
266 -2.8399 2.00083
267 -2.7625 2.00479
268 -2.7407 2.00735
269 -2.6949 2.01642
270 -2.6665 2.02519
271 -2.6489 2.03188
272 -2.5986 2.05440
273 -2.5423 2.07091
274 -2.5344 2.07050
275 -2.4885 2.04081
276 -2.4615 1.99217
277 -2.4482 1.95704
278 -2.4278 1.88721
279 -2.4083 1.80144
280 -2.3868 1.68403
281 2.6755 -0.00000
282 3.1162 0.00000
283 3.6258 0.00000
284 3.9938 0.00000
285 4.3730 0.00000
286 4.3845 0.00000
287 4.4318 0.00000
288 4.5608 0.00000
289 4.6544 0.00000
290 4.8497 0.00000
291 4.9698 0.00000
292 5.0029 0.00000
293 5.1027 0.00000
294 5.2116 0.00000
295 5.2995 0.00000
296 5.3359 0.00000
297 5.4000 0.00000
298 5.4547 0.00000
299 5.4936 0.00000
300 5.5511 0.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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Alpha Z 483.59719 483.59719 483.59719
Ewald 57564.82581 57777.21294-69171.68536 26.62684 287.96317 -228.09019
Hartree 67704.11849 67482.72386-57003.83309 35.11166 294.32984 -121.45471
E(xc) -2610.71795 -2608.54896 -2610.40293 0.87928 -0.02997 -0.51066
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.9243381 -27.0232073 -45.4718712 7.8638506 -1.5866047 1.8858186
in kB -11.4693713 -19.4632391 -32.7507349 5.6638726 -1.1427388 1.3582451
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2224.50
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-----------------------------------------------------------------------------------------------
-.853E+02 -.888E+02 0.417E+02 -.107E-12 0.483E-12 -.128E-11 0.853E+02 0.888E+02 -.417E+02 0.377E-03 -.447E-02 -.173E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.033682 0.045372 0.022694
3.58065 1.22216 7.20237 -0.061132 -0.052868 0.029723
2.96578 0.87289 14.27609 0.005248 -0.058198 0.116796
0.91763 3.88766 3.51309 -0.025213 -0.006706 0.094818
0.84938 3.73618 10.84339 -0.206205 0.295098 -0.664085
3.36384 3.62790 5.36278 0.018127 0.006690 0.076403
3.31403 3.41610 12.58550 0.078957 0.059073 -0.069402
1.19462 6.16473 8.95528 -0.046885 -0.153227 0.122036
3.63807 6.09720 7.19090 0.018501 0.016530 0.110763
3.09915 5.82641 14.39148 0.285929 0.205681 0.599007
1.04515 8.74535 3.44062 0.021128 -0.007053 0.101030
0.79931 8.55019 10.86674 0.237896 -0.065363 -0.091825
3.44327 8.50887 5.35962 -0.006879 -0.042346 0.107266
3.30627 8.19713 12.62116 -0.023712 0.055896 -0.103150
6.02722 1.70194 9.06670 0.056423 -0.084840 -0.221196
8.41137 0.97806 7.22696 0.073598 0.004425 0.012449
7.91690 1.18739 14.44307 -0.007507 0.030633 0.035827
5.75312 3.60997 3.48643 0.011337 0.017067 0.094975
5.78579 4.15253 10.80634 -0.198272 0.859579 -0.306002
8.19149 3.40094 5.38287 0.024601 0.005245 0.094800
8.10425 3.44742 12.56150 -0.091800 0.007977 -0.017084
6.09912 6.62892 9.02959 -0.061972 -0.061299 0.119093
8.47371 5.90592 7.15372 0.001966 0.035599 0.088139
7.95547 6.40852 15.29612 -0.048295 -0.036521 0.004933
5.82431 8.48726 3.46446 -0.002742 0.014318 0.093864
5.68854 9.02657 10.85883 0.362145 -0.647399 0.535755
8.28989 8.29991 5.31138 0.007159 -0.008434 0.136862
8.13263 8.34610 12.77250 -0.026503 0.032407 -0.056208
9.39831 3.78887 15.23916 -0.058066 -0.009062 -0.030142
5.31211 2.09828 15.30411 0.045498 0.045914 0.082578
6.10690 4.69539 16.88071 -1.233792 0.977489 1.123820
0.63546 0.18203 2.42785 -0.013427 -0.006899 -0.033642
0.73207 0.31376 10.27931 -0.126959 0.006656 -0.081325
2.87554 2.37976 6.29488 -0.005784 0.043852 -0.024490
3.00093 1.83709 12.95460 -0.006063 0.041206 -0.048874
1.44258 2.65182 2.52740 0.006944 0.004865 -0.044574
1.45982 2.72874 9.72879 -0.025226 -0.086926 -0.035952
4.01271 4.80434 6.28263 0.007978 -0.110723 -0.061325
3.44443 4.30350 13.95291 0.018790 0.200527 0.183182
4.47080 3.04400 4.31939 0.060153 -0.023297 -0.055106
4.30768 3.68722 11.26732 -0.552645 -0.680031 1.432449
2.10813 4.27747 4.56105 -0.072310 0.018518 -0.059264
1.86329 3.95433 12.05665 0.012405 0.009128 0.053226
2.54297 0.71836 8.35384 0.044024 -0.002172 -0.027865
1.46987 0.73977 14.91890 0.031873 0.010453 -0.004452
0.07447 1.44374 7.88135 -0.024131 0.024453 -0.042807
8.72926 2.25495 15.40351 0.001055 0.041294 0.015831
0.43282 5.10407 2.57692 0.003253 -0.001812 -0.021724
0.62879 5.16990 10.11027 -0.210689 0.096679 -0.309061
2.94232 7.26556 6.29074 -0.022432 0.084926 -0.070283
3.64579 6.70364 13.11760 0.009822 -0.121252 0.132792
1.55355 7.46494 2.50534 0.000492 -0.013679 -0.035554
1.34154 7.61766 9.66182 -0.033462 0.087606 0.053582
4.04763 9.70253 6.29233 0.017709 -0.064693 -0.046640
3.62061 9.18701 13.87351 -0.002091 0.051026 0.030783
4.58206 7.92083 4.35471 0.066128 0.006960 -0.046832
4.22387 8.51366 11.33720 0.394386 0.269798 -0.466185
2.21342 9.14452 4.50882 -0.071688 0.020226 -0.059629
1.75934 8.46029 12.17849 0.033151 -0.008952 0.042400
2.63791 5.65983 8.40368 0.027586 0.020731 -0.057441
0.21787 6.29261 7.66720 0.000297 0.045189 -0.058635
9.11501 5.32588 15.85496 0.036798 -0.020323 0.058149
5.37499 9.65934 2.45523 0.032541 -0.019397 -0.030531
5.54627 0.81586 10.35004 0.082527 -0.052423 0.242881
7.90330 1.93310 6.01566 -0.024227 0.066405 -0.033961
7.60920 1.95093 13.02001 0.017213 0.000952 -0.000587
6.27660 2.34148 2.54339 -0.002637 -0.009768 -0.038084
6.35765 3.19769 9.61702 0.057630 -0.047882 0.190291
8.50401 4.36893 6.64983 -0.004440 -0.110935 -0.089978
8.90530 4.19395 13.73797 0.004759 0.010417 -0.023745
9.43985 3.24281 4.36181 0.097454 -0.017973 -0.078371
9.16057 3.21527 11.41894 1.163179 -0.281764 -1.786033
6.91752 3.98328 4.56456 -0.073895 0.020631 -0.056600
6.81712 4.26062 12.05971 0.026114 -0.006941 0.019998
7.33201 0.98390 8.43668 -0.101672 0.030213 0.063107
6.51106 0.92972 15.26287 0.007256 -0.008394 0.002806
4.89063 1.84584 7.92346 0.037278 0.015623 0.049521
3.84937 1.43797 15.54337 -0.116838 -0.081798 -0.056245
5.33828 4.79881 2.48351 0.016853 0.009341 -0.050722
5.66636 5.67604 10.26968 -0.177248 0.023745 -0.310789
7.98832 6.81285 5.89714 -0.020494 0.074190 -0.069119
8.02251 7.00975 13.74869 0.005288 -0.004617 -0.025018
6.31671 7.20436 2.52549 0.008301 -0.000688 -0.031959
6.25662 8.12866 9.63391 -0.010666 0.113742 -0.053887
8.60621 9.23844 6.60336 0.004274 -0.079870 -0.066914
8.62721 9.53483 13.90074 0.008379 0.010217 0.011888
9.53717 8.16664 4.29089 0.095879 -0.003691 -0.076403
9.06503 8.10797 11.39279 -0.843494 0.189403 1.837892
7.01990 8.89665 4.49628 -0.083608 0.053077 -0.079881
6.69624 8.85693 12.17090 0.014748 -0.008391 0.025189
7.50172 6.09504 8.43550 0.000241 -0.016751 -0.028223
6.58417 5.53925 15.54552 -0.293479 0.153537 0.026494
5.00684 6.67406 7.83667 -0.031050 0.014989 -0.082384
3.88538 6.03588 15.84200 -0.405401 0.407291 -0.239447
5.53397 3.23250 16.42621 -0.288115 0.280912 0.035302
5.31238 2.70783 13.77873 -0.015260 0.028108 -0.079547
8.10269 7.62505 16.38394 0.016130 0.038925 0.036078
1.17798 3.55446 15.73897 0.050494 -0.015877 0.007258
1.55960 6.34458 14.56114 -0.078325 -0.002277 -0.045877
7.39993 4.20465 17.74840 0.490245 -0.309237 0.523878
5.11761 5.61745 18.01356 1.617401 -1.505450 0.007917
0.94317 1.12583 2.52410 -0.000726 -0.005731 0.006579
1.88421 2.93589 1.71068 0.007153 -0.012209 0.021068
0.87289 5.99837 2.57787 -0.000322 -0.008145 0.011796
1.98471 7.71363 1.67129 0.001478 -0.009857 0.035018
5.71013 0.85173 2.54231 0.000969 -0.015298 -0.011245
6.65283 2.60701 1.68821 0.001717 -0.006705 0.027180
5.71277 5.72099 2.54868 0.005416 -0.006757 0.009170
6.70632 7.45709 1.67235 0.007564 -0.011907 0.031682
5.98071 2.27658 13.20201 0.021183 -0.004488 -0.013460
0.79236 0.18298 14.48580 -0.003081 -0.001206 -0.004299
7.50539 8.38695 16.29427 0.010019 -0.003230 0.006579
1.41808 2.60306 15.75434 0.005627 0.007578 -0.001969
1.03299 6.01724 15.31802 -0.022705 0.012807 0.016064
8.11682 4.82381 17.93867 0.114396 0.213296 0.028530
5.40850 5.39700 18.95769 -0.353974 0.265520 -1.560731
3.63713 6.73740 16.49835 0.200155 -0.796273 -0.803427
-----------------------------------------------------------------------------------
total drift: -0.016663 -0.012301 0.004532
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3252744641 eV
energy without entropy= -846.4679469821 energy(sigma->0) = -846.37283197
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 0.501 2.115
4 0.627 0.982 0.504 2.113
5 0.623 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.473 2.010
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.627 0.973 0.489 2.089
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.000 0.528 2.156
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.047
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.936 0.460 2.014
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.599 0.891 0.432 1.922
29 0.622 0.948 0.466 2.035
30 0.627 0.978 0.498 2.103
31 0.615 0.919 0.443 1.977
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.236 2.979 0.006 4.220
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 2.995 0.006 4.237
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.250
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.239 2.973 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.988 0.006 4.234
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.242 2.951 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.247
71 1.230 3.005 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 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.952 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.243 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.966 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 1.234 2.950 0.005 4.189
87 1.229 3.008 0.004 4.242
88 1.237 2.959 0.006 4.202
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.239 2.968 0.006 4.214
93 1.230 3.008 0.005 4.243
94 1.240 2.945 0.009 4.194
95 1.229 3.000 0.005 4.234
96 1.247 2.980 0.011 4.238
97 1.243 2.956 0.011 4.209
98 1.247 2.955 0.011 4.213
99 1.244 2.961 0.010 4.216
100 1.244 2.967 0.011 4.222
101 1.254 2.873 0.009 4.136
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.154 0.006 0.000 0.161
116 0.145 0.005 0.000 0.150
117 0.145 0.005 0.000 0.151
--------------------------------------------------
tot 108.12 239.19 16.07 363.38
total amount of memory used by VASP MPI-rank0 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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): 1055.514
User time (sec): 850.783
System time (sec): 204.731
Elapsed time (sec): 1055.952
Maximum memory used (kb): 948284.
Average memory used (kb): N/A
Minor page faults: 303533
Major page faults: 0
Voluntary context switches: 26030