./iterations/neb0_image09_iter34_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 06:53:29
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 0.610- 55 1.62 45 1.63 35 1.64 78 1.64
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 0.341 0.352 0.537- 39 1.64 43 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 0.599 0.614- 39 1.62 94 1.63 51 1.64 99 1.64
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 0.123 0.617- 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 0.814 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 0.834 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.68 47 1.68
30 0.544 0.218 0.653- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.625 0.484 0.722- 95 1.63 92 1.66 100 1.66 101 1.66
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 0.307 0.190 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 0.354 0.443 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 0.075 0.637- 111 0.98 3 1.63
46 0.008 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 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 0.689 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 0.944 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 0.932 0.545 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 0.099 0.652- 17 1.65 30 1.68
77 0.502 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.148 0.663- 30 1.62 3 1.64
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 0.594- 17 1.66 28 1.72
87 0.979 0.838 0.183- 27 1.62 11 1.62
88 0.930 0.832 0.486- 12 1.63 28 1.69
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 0.671 0.573 0.665- 24 1.64 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.400 0.618 0.674- 117 0.97 10 1.63
95 0.560 0.338 0.700- 30 1.61 31 1.63
96 0.544 0.278 0.588- 110 0.98 30 1.65
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 0.159 0.651 0.622- 114 0.98 10 1.64
100 0.758 0.434 0.761- 115 0.97 31 1.66
101 0.525 0.572 0.766- 116 0.98 31 1.66
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 0.233 0.563- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.770 0.860 0.696- 97 0.97
113 0.146 0.268 0.673- 98 0.98
114 0.106 0.618 0.655- 99 0.98
115 0.829 0.503 0.766- 100 0.97
116 0.551 0.558 0.806- 101 0.98
117 0.372 0.684 0.703- 94 0.97
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
0.304433760 0.089824860 0.609512880
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.341042270 0.351648430 0.537480770
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.317524950 0.598858460 0.614412200
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339374570 0.841441420 0.538691610
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811991170 0.122504980 0.616827560
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831686520 0.353861020 0.536238910
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814322770 0.657605610 0.653186520
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834492140 0.856166660 0.545353840
0.964256720 0.388986740 0.650529690
0.543885330 0.218084430 0.653347580
0.624907040 0.483654030 0.721764040
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307345970 0.189599920 0.553223280
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.354064780 0.442622530 0.595913780
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191494490 0.406000120 0.514713990
0.260968990 0.073721060 0.356579720
0.151083850 0.075458700 0.636770040
0.007642540 0.148162020 0.336411780
0.895549970 0.231867360 0.657756780
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.374446040 0.688713710 0.560393800
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.371877360 0.943653480 0.591961150
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180514450 0.867746240 0.519809220
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.931875060 0.545174190 0.677211320
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.781019600 0.200363670 0.555910620
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914270540 0.430380330 0.586310620
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699642830 0.437366310 0.514791600
0.752439570 0.100971920 0.360115750
0.667509080 0.098648340 0.652031460
0.501895550 0.189427200 0.338209490
0.394765610 0.147579330 0.663399910
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.823209080 0.719025080 0.586984990
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.884770950 0.978817130 0.593581500
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687209590 0.908837910 0.519573090
0.769855280 0.625497020 0.360065400
0.671230240 0.573330700 0.664854420
0.513820880 0.684917630 0.334504850
0.399544190 0.618366770 0.674342300
0.560288980 0.337689040 0.700492740
0.544244040 0.277650960 0.587521900
0.831973700 0.782644480 0.699485630
0.120999250 0.365201860 0.671844080
0.158527270 0.650745560 0.621728260
0.758244150 0.433708340 0.760718670
0.524672240 0.571605930 0.765959130
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
0.613648320 0.232897090 0.563411190
0.081401860 0.018413720 0.618379290
0.770330990 0.860442370 0.695548730
0.145939830 0.267587270 0.672662130
0.106125310 0.617910310 0.654641550
0.829330340 0.502541410 0.766488270
0.551294370 0.557697770 0.805677030
0.371765470 0.683926230 0.703451550
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
0.30443376 0.08982486 0.60951288
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34104227 0.35164843 0.53748077
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31752495 0.59885846 0.61441220
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33937457 0.84144142 0.53869161
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81199117 0.12250498 0.61682756
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83168652 0.35386102 0.53623891
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81432277 0.65760561 0.65318652
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83449214 0.85616666 0.54535384
0.96425672 0.38898674 0.65052969
0.54388533 0.21808443 0.65334758
0.62490704 0.48365403 0.72176404
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30734597 0.18959992 0.55322328
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35406478 0.44262253 0.59591378
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19149449 0.40600012 0.51471399
0.26096899 0.07372106 0.35657972
0.15108385 0.07545870 0.63677004
0.00764254 0.14816202 0.33641178
0.89554997 0.23186736 0.65775678
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37444604 0.68871371 0.56039380
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37187736 0.94365348 0.59196115
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18051445 0.86774624 0.51980922
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93187506 0.54517419 0.67721132
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78101960 0.20036367 0.55591062
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91427054 0.43038033 0.58631062
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69964283 0.43736631 0.51479160
0.75243957 0.10097192 0.36011575
0.66750908 0.09864834 0.65203146
0.50189555 0.18942720 0.33820949
0.39476561 0.14757933 0.66339991
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82320908 0.71902508 0.58698499
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88477095 0.97881713 0.59358150
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68720959 0.90883791 0.51957309
0.76985528 0.62549702 0.36006540
0.67123024 0.57333070 0.66485442
0.51382088 0.68491763 0.33450485
0.39954419 0.61836677 0.67434230
0.56028898 0.33768904 0.70049274
0.54424404 0.27765096 0.58752190
0.83197370 0.78264448 0.69948563
0.12099925 0.36520186 0.67184408
0.15852727 0.65074556 0.62172826
0.75824415 0.43370834 0.76071867
0.52467224 0.57160593 0.76595913
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
0.61364832 0.23289709 0.56341119
0.08140186 0.01841372 0.61837929
0.77033099 0.86044237 0.69554873
0.14593983 0.26758727 0.67266213
0.10612531 0.61791031 0.65464155
0.82933034 0.50254141 0.76648827
0.55129437 0.55769777 0.80567703
0.37176547 0.68392623 0.70345155
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96649998 0.87528218 14.27947271
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32322501 3.42657483 12.59192749
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.09406472 5.83546847 14.39425241
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30697441 8.19927446 12.62029466
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91230180 1.19372773 14.45083869
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10421959 3.44813501 12.56283359
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93502165 6.40791950 15.30264477
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13155845 8.34276191 12.77637525
9.39602604 3.79041127 15.24040141
5.29979270 2.12508447 15.30641803
6.08929417 4.71287964 16.90925696
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99487748 1.84752229 12.96073797
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.45012052 4.31305557 13.96087735
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86598359 3.95619509 12.05855465
2.54296535 0.71836160 8.35383557
1.47220938 0.73529372 14.91804473
0.07447136 1.44373813 7.88134753
8.72652548 2.25938975 15.40971536
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64872204 6.71104678 13.12872662
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62369200 9.19526148 13.86827639
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75899057 8.45559704 12.17792407
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.08048878 5.31235176 15.86549010
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.61050491 1.95240772 13.02369611
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.90894471 4.19376366 13.73589759
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81754362 4.26183728 12.06037287
7.33201195 0.98390270 8.43667655
6.50442208 0.96126099 15.27558439
4.89063085 1.84583925 7.92346370
3.84672243 1.43806022 15.54192080
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.02161270 7.00641047 13.75169651
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.62149126 9.53790734 13.90623744
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69639015 8.85600742 12.17239209
7.50171620 6.09504312 8.43549697
6.54068225 5.58671781 15.57599660
5.00683508 6.67405656 7.83667258
3.89328644 6.02556368 15.79827561
5.45963511 3.29055007 16.41091976
5.30328808 2.70551980 13.76427507
8.10701796 7.62633826 16.38732550
1.17905541 3.55864379 15.73974812
1.54474045 6.34107298 14.56565072
7.38857364 4.22619285 17.82187357
5.11257420 5.56991110 17.94464539
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
5.97958560 2.26942377 13.19941707
0.79320577 0.17942918 14.48719212
7.50635167 8.38442579 16.29509307
1.42208440 2.60745599 15.75891313
1.03411898 6.02111579 15.33673275
8.08126022 4.89692431 17.95704191
5.37198876 5.43438553 18.87514364
3.62260170 6.66439604 16.48023781
--------------------------------------------------------------------------------------------------------
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 426152. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12086. 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) : 0.4236084E+04 (-0.2386234E+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 = 46154.75038861
-Hartree energ DENC = -76261.63989479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87664664
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01414441
eigenvalues EBANDS = -1929.97714845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.08405283 eV
energy without entropy = 4236.06990842 energy(sigma->0) = 4236.07933802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4662540E+04 (-0.4562130E+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 = 46154.75038861
-Hartree energ DENC = -76261.63989479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87664664
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01202594
eigenvalues EBANDS = -6592.51499739
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.45591458 eV
energy without entropy = -426.46794052 energy(sigma->0) = -426.45992323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5163394E+03 (-0.5141400E+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 = 46154.75038861
-Hartree energ DENC = -76261.63989479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87664664
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18022916
eigenvalues EBANDS = -7109.02263142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.79534540 eV
energy without entropy = -942.97557456 energy(sigma->0) = -942.85542179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1238427E+02 (-0.1233871E+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 = 46154.75038861
-Hartree energ DENC = -76261.63989479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87664664
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18623345
eigenvalues EBANDS = -7121.41291040
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.17962008 eV
energy without entropy = -955.36585353 energy(sigma->0) = -955.24169790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4082041E+00 (-0.4076704E+00)
number of electron 560.0000430 magnetization
augmentation part 51.8743445 magnetization
Broyden mixing:
rms(total) = 0.81234E+01 rms(broyden)= 0.81178E+01
rms(prec ) = 0.84361E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -76261.63989479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.87664664
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18576969
eigenvalues EBANDS = -7121.82065077
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.58782422 eV
energy without entropy = -955.77359391 energy(sigma->0) = -955.64974745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1079409E+03 (-0.4710797E+02)
number of electron 560.0000356 magnetization
augmentation part 42.2351117 magnetization
Broyden mixing:
rms(total) = 0.37632E+01 rms(broyden)= 0.37609E+01
rms(prec ) = 0.37968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
1.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -77587.94806479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.70689347
PAW double counting = 45895.07755511 -45498.43291718
entropy T*S EENTRO = 0.06970640
eigenvalues EBANDS = -5747.58762639
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64689380 eV
energy without entropy = -847.71660019 energy(sigma->0) = -847.67012926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5934847E+00 (-0.1472125E+01)
number of electron 560.0000353 magnetization
augmentation part 41.5509680 magnetization
Broyden mixing:
rms(total) = 0.14804E+01 rms(broyden)= 0.14802E+01
rms(prec ) = 0.15109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
1.2854 1.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -77805.92788957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.83932603
PAW double counting = 65493.69853084 -65096.72559608
entropy T*S EENTRO = 0.11368158
eigenvalues EBANDS = -5540.51902146
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05340907 eV
energy without entropy = -847.16709065 energy(sigma->0) = -847.09130293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3257961E+00 (-0.1998803E+00)
number of electron 560.0000359 magnetization
augmentation part 41.7675798 magnetization
Broyden mixing:
rms(total) = 0.60696E+00 rms(broyden)= 0.60686E+00
rms(prec ) = 0.62585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4866
1.0700 1.0700 2.3198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -77920.56105116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.88533329
PAW double counting = 75883.00083524 -75486.04394180
entropy T*S EENTRO = 0.04767070
eigenvalues EBANDS = -5429.52401880
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72761293 eV
energy without entropy = -846.77528363 energy(sigma->0) = -846.74350316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.8840596E-01 (-0.7265184E-01)
number of electron 560.0000358 magnetization
augmentation part 41.6994776 magnetization
Broyden mixing:
rms(total) = 0.15690E+00 rms(broyden)= 0.15657E+00
rms(prec ) = 0.17286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3815
2.4588 1.1260 1.1260 0.8153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -78037.49441273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.97418035
PAW double counting = 82806.92155657 -82410.51535607
entropy T*S EENTRO = 0.05779222
eigenvalues EBANDS = -5317.05052689
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63920697 eV
energy without entropy = -846.69699918 energy(sigma->0) = -846.65847104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.1060836E-01 (-0.1712247E-01)
number of electron 560.0000358 magnetization
augmentation part 41.6657332 magnetization
Broyden mixing:
rms(total) = 0.12124E+00 rms(broyden)= 0.12070E+00
rms(prec ) = 0.13459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2465
2.5084 1.2668 1.0753 0.7521 0.6298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -78064.58572729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97843959
PAW double counting = 83202.21656823 -82805.83494814
entropy T*S EENTRO = 0.06555872
eigenvalues EBANDS = -5290.93604931
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62859860 eV
energy without entropy = -846.69415732 energy(sigma->0) = -846.65045151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3426
total energy-change (2. order) : 0.2685919E-01 (-0.3844030E-02)
number of electron 560.0000358 magnetization
augmentation part 41.6604136 magnetization
Broyden mixing:
rms(total) = 0.81405E-01 rms(broyden)= 0.81113E-01
rms(prec ) = 0.98730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2013
2.5035 1.5256 1.0096 0.7960 0.7960 0.5767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -78078.41163966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23280302
PAW double counting = 83123.55779374 -82727.13766053
entropy T*S EENTRO = 0.09929088
eigenvalues EBANDS = -5277.40988646
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60173941 eV
energy without entropy = -846.70103029 energy(sigma->0) = -846.63483637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4101
total energy-change (2. order) : 0.2158786E-01 (-0.3633037E-02)
number of electron 560.0000357 magnetization
augmentation part 41.6624021 magnetization
Broyden mixing:
rms(total) = 0.65225E-01 rms(broyden)= 0.64958E-01
rms(prec ) = 0.78237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1846
2.5284 1.8282 1.0280 1.0280 1.0006 0.4395 0.4395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -78088.07479731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32856493
PAW double counting = 82891.92525896 -82495.45792148
entropy T*S EENTRO = 0.12841965
eigenvalues EBANDS = -5267.89723591
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58015155 eV
energy without entropy = -846.70857121 energy(sigma->0) = -846.62295810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.3879253E-02 (-0.7670156E-02)
number of electron 560.0000356 magnetization
augmentation part 41.6635575 magnetization
Broyden mixing:
rms(total) = 0.90730E-01 rms(broyden)= 0.90256E-01
rms(prec ) = 0.11033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0721
2.5614 1.5690 1.1036 1.1036 1.0560 0.4192 0.3820 0.3820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -78098.93835890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44736795
PAW double counting = 82692.48401457 -82295.96435536
entropy T*S EENTRO = 0.13474036
eigenvalues EBANDS = -5257.20724051
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57627230 eV
energy without entropy = -846.71101265 energy(sigma->0) = -846.62118575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) : 0.6774924E-02 (-0.8351945E-02)
number of electron 560.0000358 magnetization
augmentation part 41.6637212 magnetization
Broyden mixing:
rms(total) = 0.41750E-01 rms(broyden)= 0.40858E-01
rms(prec ) = 0.58863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0728
2.5510 2.0103 1.0595 1.0595 0.9929 0.8137 0.4390 0.4390 0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -78104.40659652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48557496
PAW double counting = 82726.06561825 -82329.54235819
entropy T*S EENTRO = 0.13538486
eigenvalues EBANDS = -5251.77468035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56949738 eV
energy without entropy = -846.70488224 energy(sigma->0) = -846.61462566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.2855692E-02 (-0.3565055E-02)
number of electron 560.0000357 magnetization
augmentation part 41.6638172 magnetization
Broyden mixing:
rms(total) = 0.41609E-01 rms(broyden)= 0.41257E-01
rms(prec ) = 0.53228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0355
2.5587 1.9526 1.1796 1.1796 1.0290 0.8691 0.4746 0.4380 0.4380 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -78114.73966710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56310438
PAW double counting = 82574.62316804 -82178.06767468
entropy T*S EENTRO = 0.14031041
eigenvalues EBANDS = -5241.55344233
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56664168 eV
energy without entropy = -846.70695209 energy(sigma->0) = -846.61341182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.2065649E-02 (-0.9534363E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6598219 magnetization
Broyden mixing:
rms(total) = 0.16788E-01 rms(broyden)= 0.16615E-01
rms(prec ) = 0.25418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0816
2.5971 2.4704 1.2337 1.2337 1.0382 1.0382 0.7696 0.4329 0.4329 0.4072
0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -78122.04849060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60837264
PAW double counting = 82538.54584690 -82141.97947014
entropy T*S EENTRO = 0.14152709
eigenvalues EBANDS = -5234.29992152
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56457603 eV
energy without entropy = -846.70610312 energy(sigma->0) = -846.61175173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1068866E-02 (-0.4232559E-03)
number of electron 560.0000356 magnetization
augmentation part 41.6604420 magnetization
Broyden mixing:
rms(total) = 0.23735E-01 rms(broyden)= 0.23635E-01
rms(prec ) = 0.33141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0959
2.7197 2.5164 1.3948 1.3948 1.0667 1.0667 0.8323 0.6819 0.4256 0.4256
0.3892 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -78133.94691431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66562868
PAW double counting = 82430.46610244 -82033.86833834
entropy T*S EENTRO = 0.14412393
eigenvalues EBANDS = -5222.49380689
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56564490 eV
energy without entropy = -846.70976883 energy(sigma->0) = -846.61368621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.9880773E-03 (-0.3323072E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6618611 magnetization
Broyden mixing:
rms(total) = 0.15166E-01 rms(broyden)= 0.15121E-01
rms(prec ) = 0.20848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1100
2.8063 2.6073 1.5015 1.5015 1.1025 1.1025 0.9147 0.9147 0.4311 0.4311
0.4717 0.4073 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -78141.91272639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68531989
PAW double counting = 82416.71263304 -82020.10419752
entropy T*S EENTRO = 0.14520614
eigenvalues EBANDS = -5214.56042773
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56663298 eV
energy without entropy = -846.71183912 energy(sigma->0) = -846.61503502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2734761E-02 (-0.2364199E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6611208 magnetization
Broyden mixing:
rms(total) = 0.10965E-01 rms(broyden)= 0.10803E-01
rms(prec ) = 0.14259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1405
3.1954 2.5189 1.9001 1.3383 1.3383 0.9818 0.9818 0.8762 0.8762 0.4279
0.4279 0.4748 0.3916 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -78149.92140041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70812698
PAW double counting = 82424.53147617 -82027.91999363
entropy T*S EENTRO = 0.14666722
eigenvalues EBANDS = -5206.58180366
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56936774 eV
energy without entropy = -846.71603496 energy(sigma->0) = -846.61825681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3041511E-02 (-0.1363554E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6609611 magnetization
Broyden mixing:
rms(total) = 0.12555E-01 rms(broyden)= 0.12520E-01
rms(prec ) = 0.15716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
3.7563 2.5889 1.7064 1.7064 1.4368 1.0776 0.9291 0.9291 0.7921 0.7921
0.4287 0.4287 0.4507 0.4009 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -78155.95861843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72920599
PAW double counting = 82446.30209138 -82049.69016912
entropy T*S EENTRO = 0.14713184
eigenvalues EBANDS = -5200.56961051
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57240925 eV
energy without entropy = -846.71954109 energy(sigma->0) = -846.62145320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.2434158E-02 (-0.2005138E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6603395 magnetization
Broyden mixing:
rms(total) = 0.13021E-01 rms(broyden)= 0.12870E-01
rms(prec ) = 0.17348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
4.1506 2.5825 1.6634 1.5914 1.5914 1.0966 0.9854 0.9854 0.7597 0.7597
0.5642 0.4288 0.4288 0.4232 0.4105 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -78160.43374153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74321054
PAW double counting = 82443.19803975 -82046.58514437
entropy T*S EENTRO = 0.14824016
eigenvalues EBANDS = -5196.11300756
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57484341 eV
energy without entropy = -846.72308357 energy(sigma->0) = -846.62425679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6815804E-03 (-0.6906827E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6601928 magnetization
Broyden mixing:
rms(total) = 0.86700E-02 rms(broyden)= 0.86635E-02
rms(prec ) = 0.11042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1809
4.4812 2.5907 2.1377 1.4080 1.4080 1.1904 1.1235 1.1235 0.6905 0.6905
0.6545 0.6545 0.4281 0.4281 0.4144 0.4144 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -78161.60577323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74363228
PAW double counting = 82456.28221821 -82059.67096210
entropy T*S EENTRO = 0.14765970
eigenvalues EBANDS = -5194.93985944
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57552499 eV
energy without entropy = -846.72318469 energy(sigma->0) = -846.62474489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.8647703E-03 (-0.2732822E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6604433 magnetization
Broyden mixing:
rms(total) = 0.34069E-02 rms(broyden)= 0.33578E-02
rms(prec ) = 0.41621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
5.2900 2.6372 2.4280 1.5765 1.5765 1.0620 1.0620 0.9749 0.9749 0.7711
0.7711 0.6495 0.6495 0.4283 0.4283 0.4146 0.4146 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -78163.16171628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74435916
PAW double counting = 82471.60005403 -82074.99099234
entropy T*S EENTRO = 0.14763215
eigenvalues EBANDS = -5193.38328608
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57638976 eV
energy without entropy = -846.72402191 energy(sigma->0) = -846.62560047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.8605735E-03 (-0.1411425E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6601371 magnetization
Broyden mixing:
rms(total) = 0.24229E-02 rms(broyden)= 0.24163E-02
rms(prec ) = 0.32611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
5.9427 2.6671 2.4283 1.6137 1.6137 1.1825 1.1825 1.0587 1.0587 0.8473
0.7083 0.7083 0.6530 0.6530 0.4283 0.4283 0.4157 0.4157 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -78164.54701736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74716879
PAW double counting = 82480.85956041 -82084.25351534
entropy T*S EENTRO = 0.14783671
eigenvalues EBANDS = -5191.99884313
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57725033 eV
energy without entropy = -846.72508704 energy(sigma->0) = -846.62652924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) :-0.3971546E-03 (-0.3338471E-05)
number of electron 560.0000357 magnetization
augmentation part 41.6601817 magnetization
Broyden mixing:
rms(total) = 0.11548E-02 rms(broyden)= 0.11443E-02
rms(prec ) = 0.15488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3497
6.7001 2.8409 2.6216 2.1643 1.5081 1.5081 1.1211 1.1211 1.0506 0.8652
0.8652 0.7339 0.7339 0.6163 0.6163 0.4283 0.4283 0.4159 0.4159 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -78165.06338804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74661242
PAW double counting = 82480.73565074 -82084.13027341
entropy T*S EENTRO = 0.14768838
eigenvalues EBANDS = -5191.48149718
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57764749 eV
energy without entropy = -846.72533587 energy(sigma->0) = -846.62687695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.3264272E-03 (-0.4966003E-05)
number of electron 560.0000357 magnetization
augmentation part 41.6602117 magnetization
Broyden mixing:
rms(total) = 0.10860E-02 rms(broyden)= 0.10712E-02
rms(prec ) = 0.12595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3606
7.0794 2.8334 2.4961 2.4961 1.5567 1.5567 1.0683 1.0683 1.0486 1.0486
0.7114 0.7114 0.8976 0.6910 0.6910 0.6933 0.4283 0.4283 0.4154 0.4154
0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -78165.40876794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74541652
PAW double counting = 82480.86009246 -82084.25514268
entropy T*S EENTRO = 0.14745100
eigenvalues EBANDS = -5191.13458286
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57797391 eV
energy without entropy = -846.72542491 energy(sigma->0) = -846.62712425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.7186190E-04 (-0.1396802E-05)
number of electron 560.0000357 magnetization
augmentation part 41.6602598 magnetization
Broyden mixing:
rms(total) = 0.89145E-03 rms(broyden)= 0.89071E-03
rms(prec ) = 0.10486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3377
7.0817 2.9283 2.4638 2.4638 1.5403 1.5403 1.1045 1.1045 1.0461 1.0461
0.9060 0.8401 0.8401 0.7056 0.7056 0.5927 0.5927 0.4283 0.4283 0.2381
0.4158 0.4158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -78165.48793151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74534082
PAW double counting = 82479.18719324 -82082.58187924
entropy T*S EENTRO = 0.14743422
eigenvalues EBANDS = -5191.05576290
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57804578 eV
energy without entropy = -846.72548000 energy(sigma->0) = -846.62719052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3199183E-04 (-0.4048871E-06)
number of electron 560.0000357 magnetization
augmentation part 41.6602638 magnetization
Broyden mixing:
rms(total) = 0.80300E-03 rms(broyden)= 0.80244E-03
rms(prec ) = 0.10425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4029
7.5131 3.2049 2.5405 2.2641 2.2641 1.4538 1.4538 1.0551 1.0551 1.0696
1.0696 0.9188 0.9188 0.8464 0.7250 0.7250 0.6319 0.6319 0.4283 0.4283
0.4156 0.4156 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -78165.51651867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74543330
PAW double counting = 82479.03763345 -82082.43231007
entropy T*S EENTRO = 0.14743607
eigenvalues EBANDS = -5191.02731144
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57807777 eV
energy without entropy = -846.72551384 energy(sigma->0) = -846.62722312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.4594835E-04 (-0.5387386E-06)
number of electron 560.0000357 magnetization
augmentation part 41.6602333 magnetization
Broyden mixing:
rms(total) = 0.42013E-03 rms(broyden)= 0.41806E-03
rms(prec ) = 0.57314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4266
7.9125 3.6283 2.6688 2.5350 1.8690 1.4610 1.4610 1.1835 1.1835 0.9889
0.9889 1.0099 1.0099 0.7242 0.7242 0.8530 0.8530 0.6287 0.6287 0.4283
0.4283 0.4156 0.4156 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -78165.59998922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74585531
PAW double counting = 82479.01722830 -82082.41189666
entropy T*S EENTRO = 0.14746563
eigenvalues EBANDS = -5190.94434667
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57812372 eV
energy without entropy = -846.72558935 energy(sigma->0) = -846.62727893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1278186E-04 (-0.2580057E-06)
number of electron 560.0000357 magnetization
augmentation part 41.6602227 magnetization
Broyden mixing:
rms(total) = 0.24628E-03 rms(broyden)= 0.24071E-03
rms(prec ) = 0.27394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4254
7.9694 3.6977 2.9116 2.6159 1.6444 1.4664 1.4664 1.2860 1.2860 1.1585
1.1585 1.0381 0.7255 0.7255 0.8339 0.8339 0.8222 0.8222 0.6238 0.6238
0.4283 0.4283 0.2381 0.4156 0.4156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -78165.61810329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74597735
PAW double counting = 82478.66977418 -82082.06440643
entropy T*S EENTRO = 0.14745817
eigenvalues EBANDS = -5190.92639607
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57813650 eV
energy without entropy = -846.72559467 energy(sigma->0) = -846.62728922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5094516E-05 (-0.9150415E-07)
number of electron 560.0000357 magnetization
augmentation part 41.6602227 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46154.75038861
-Hartree energ DENC = -78165.60580848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74593405
PAW double counting = 82478.44267824 -82081.83723399
entropy T*S EENTRO = 0.14744371
eigenvalues EBANDS = -5190.93871472
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57814159 eV
energy without entropy = -846.72558530 energy(sigma->0) = -846.62728949
--------------------------------------------------------------------------------------------------------
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 -90.0931 2 -90.1094 3 -90.1276 4 -89.9175 5 -89.9735
6 -90.1036 7 -90.2854 8 -90.0420 9 -90.0646 10 -89.6438
11 -89.9169 12 -90.2209 13 -90.1014 14 -90.0280 15 -90.2190
16 -90.0689 17 -90.9619 18 -89.9213 19 -90.1883 20 -90.0715
21 -90.2515 22 -90.0155 23 -89.9958 24 -90.5395 25 -89.9221
26 -90.3414 27 -90.0825 28 -91.0701 29 -90.6618 30 -90.4065
31 -90.1477 32 -75.4714 33 -76.0907 34 -75.9841 35 -76.0158
36 -76.4659 37 -75.9401 38 -75.9793 39 -75.6606 40 -75.9840
41 -76.1312 42 -76.0053 43 -75.7356 44 -75.9695 45 -76.2507
46 -75.9428 47 -76.4889 48 -75.4538 49 -75.9349 50 -75.9393
51 -75.8618 52 -76.4525 53 -76.0502 54 -75.9962 55 -76.1099
56 -75.9916 57 -76.0960 58 -76.0014 59 -76.1579 60 -75.9380
61 -75.9059 62 -76.3582 63 -75.4599 64 -76.2609 65 -75.9451
66 -76.7060 67 -76.4990 68 -76.2027 69 -75.9458 70 -76.4007
71 -76.0038 72 -76.1905 73 -75.9973 74 -76.3371 75 -76.0120
76 -76.5237 77 -76.0625 78 -76.1952 79 -75.4578 80 -75.8844
81 -75.9262 82 -76.4194 83 -76.5035 84 -75.9933 85 -75.9743
86 -76.7285 87 -76.0135 88 -76.3249 89 -76.0097 90 -76.2327
91 -75.9490 92 -76.0136 93 -75.9633 94 -75.7815 95 -76.2515
96 -76.1977 97 -76.1439 98 -76.1469 99 -75.7450 100 -75.8056
101 -75.9033 102 -38.9511 103 -40.6968 104 -38.9642 105 -40.6754
106 -38.9333 107 -40.7240 108 -38.9515 109 -40.7296 110 -40.2070
111 -40.2335 112 -40.4155 113 -39.9847 114 -39.7774 115 -40.0959
116 -40.1752 117 -40.0082
E-fermi : -2.3019 XC(G=0): -6.1314 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2078 2.00000
2 -21.6816 2.00000
3 -21.6297 2.00000
4 -21.5263 2.00000
5 -21.5003 2.00000
6 -21.3818 2.00000
7 -21.3713 2.00000
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198 -4.3381 2.00000
199 -4.3244 2.00000
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206 -4.1244 2.00000
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215 -3.8818 2.00000
216 -3.8621 2.00000
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219 -3.7795 2.00000
220 -3.7679 2.00000
221 -3.7554 2.00000
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226 -3.6228 2.00000
227 -3.6103 2.00000
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230 -3.5706 2.00000
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232 -3.5503 2.00000
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234 -3.4919 2.00000
235 -3.4755 2.00000
236 -3.4205 2.00000
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238 -3.4011 2.00000
239 -3.3806 2.00000
240 -3.3639 2.00000
241 -3.3574 2.00000
242 -3.3161 2.00000
243 -3.2916 2.00000
244 -3.2747 2.00000
245 -3.2451 2.00000
246 -3.2080 2.00000
247 -3.1890 2.00000
248 -3.1674 2.00000
249 -3.1554 2.00000
250 -3.1488 2.00000
251 -3.1199 2.00000
252 -3.0986 2.00000
253 -3.0759 2.00000
254 -3.0518 2.00000
255 -3.0248 2.00000
256 -3.0053 2.00001
257 -2.9933 2.00001
258 -2.9591 2.00003
259 -2.9556 2.00004
260 -2.9403 2.00006
261 -2.9310 2.00008
262 -2.8997 2.00020
263 -2.8796 2.00034
264 -2.8582 2.00060
265 -2.8490 2.00076
266 -2.8021 2.00230
267 -2.7550 2.00619
268 -2.7408 2.00811
269 -2.6940 2.01811
270 -2.6674 2.02678
271 -2.6568 2.03083
272 -2.6031 2.05476
273 -2.5476 2.07091
274 -2.5399 2.07053
275 -2.5002 2.04853
276 -2.4867 2.03070
277 -2.4535 1.95703
278 -2.4276 1.86484
279 -2.4025 1.74347
280 -2.3921 1.68428
281 2.6968 -0.00000
282 3.1134 0.00000
283 3.6563 0.00000
284 4.0491 0.00000
285 4.3699 0.00000
286 4.3875 0.00000
287 4.4716 0.00000
288 4.5815 0.00000
289 4.6649 0.00000
290 4.8463 0.00000
291 4.9927 0.00000
292 5.0753 0.00000
293 5.1061 0.00000
294 5.2522 0.00000
295 5.2983 0.00000
296 5.3483 0.00000
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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 57548.29503 57702.34203-69096.07577 19.79422 282.58361 -214.17546
Hartree 67684.15565 67424.70658-56943.26176 32.14569 282.13680 -99.63295
E(xc) -2611.17664 -2609.06718 -2610.88186 0.87991 -0.08762 -0.49820
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n-local -802.32873 -794.07140 -777.91682 -8.95340 -1.46228 -2.17546
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Kinetic 10564.09735 10457.35815 10427.87258 -9.11660 4.49805 41.06853
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.8330003 -25.3416366 -41.7638326 7.1566416 0.2509909 0.8068947
in kB -11.4035860 -18.2521018 -30.0800511 5.1545113 0.1807741 0.5811592
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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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0.351E+02 -.785E+02 -.201E+03 -.372E+02 0.836E+02 0.207E+03 0.209E+01 -.534E+01 -.600E+01 -.228E-03 0.788E-03 0.112E-02
-----------------------------------------------------------------------------------------------
-.924E+02 -.849E+02 0.480E+02 -.412E-12 0.341E-12 0.142E-11 0.924E+02 0.849E+02 -.478E+02 0.253E-02 -.793E-02 -.151E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.033914 0.035535 0.021431
3.58065 1.22216 7.20237 -0.061419 -0.053579 0.026596
2.96650 0.87528 14.27947 -0.025302 -0.027349 -0.025688
0.91763 3.88766 3.51309 -0.025951 -0.007554 0.092341
0.84938 3.73618 10.84339 -0.132493 0.291224 -0.565507
3.36384 3.62790 5.36278 0.017859 0.007289 0.071938
3.32323 3.42657 12.59193 -0.036401 -0.022249 0.022410
1.19462 6.16473 8.95528 -0.037698 -0.130315 0.105122
3.63807 6.09720 7.19090 0.019068 0.016737 0.107843
3.09406 5.83547 14.39425 -0.032450 -0.025390 0.041643
1.04515 8.74535 3.44062 0.020177 -0.006569 0.099374
0.79931 8.55019 10.86674 0.220061 -0.075803 -0.080352
3.44327 8.50887 5.35962 -0.006806 -0.041341 0.102881
3.30697 8.19927 12.62029 -0.027776 0.049590 -0.032060
6.02722 1.70194 9.06670 0.057304 -0.090973 -0.225328
8.41137 0.97806 7.22696 0.071203 0.002733 0.007398
7.91230 1.19373 14.45084 0.008903 -0.013942 0.007435
5.75312 3.60997 3.48643 0.013034 0.016266 0.091796
5.78579 4.15253 10.80634 -0.166152 0.870343 -0.298256
8.19149 3.40094 5.38287 0.024875 0.006905 0.092528
8.10422 3.44814 12.56283 -0.057852 0.004072 -0.053105
6.09912 6.62892 9.02959 -0.058303 -0.057099 0.114554
8.47371 5.90592 7.15372 -0.001854 0.033822 0.083065
7.93502 6.40792 15.30264 -0.068398 -0.013629 0.053638
5.82431 8.48726 3.46446 -0.001615 0.014860 0.092024
5.68854 9.02657 10.85883 0.391016 -0.656526 0.568980
8.28989 8.29991 5.31138 0.007137 -0.007198 0.133703
8.13156 8.34276 12.77638 -0.012572 0.098050 -0.067506
9.39603 3.79041 15.24040 -0.004279 -0.045570 0.006317
5.29979 2.12508 15.30642 -0.014812 0.102831 0.080638
6.08929 4.71288 16.90926 -0.045746 0.143451 0.234507
0.63546 0.18203 2.42785 -0.013083 -0.007281 -0.033010
0.73207 0.31376 10.27931 -0.121104 0.009372 -0.081330
2.87554 2.37976 6.29488 -0.005668 0.043212 -0.022749
2.99488 1.84752 12.96074 -0.008554 0.021445 -0.048934
1.44258 2.65182 2.52740 0.007201 0.005489 -0.043675
1.45982 2.72874 9.72879 -0.026355 -0.075190 -0.030361
4.01271 4.80434 6.28263 0.008078 -0.109477 -0.059788
3.45012 4.31306 13.96088 -0.043780 0.032086 -0.077856
4.47080 3.04400 4.31939 0.058803 -0.023221 -0.053500
4.30768 3.68722 11.26732 -0.512798 -0.642101 1.392448
2.10813 4.27747 4.56105 -0.070909 0.018733 -0.057488
1.86598 3.95620 12.05855 -0.004519 0.006280 -0.005104
2.54297 0.71836 8.35384 0.043005 -0.000732 -0.026967
1.47221 0.73529 14.91804 -0.043066 0.017273 0.039449
0.07447 1.44374 7.88135 -0.021017 0.026494 -0.040043
8.72653 2.25939 15.40972 0.030035 0.046078 0.014527
0.43282 5.10407 2.57692 0.003473 -0.001437 -0.021112
0.62879 5.16990 10.11027 -0.211114 0.091072 -0.300128
2.94232 7.26556 6.29074 -0.022419 0.083828 -0.068581
3.64872 6.71105 13.12873 -0.056440 -0.025885 -0.056816
1.55355 7.46494 2.50534 0.000958 -0.013486 -0.035490
1.34154 7.61766 9.66182 -0.033705 0.078637 0.042233
4.04763 9.70253 6.29233 0.017847 -0.063494 -0.045124
3.62369 9.19526 13.86828 0.009160 0.003764 -0.015534
4.58206 7.92083 4.35471 0.064922 0.006879 -0.045506
4.22387 8.51366 11.33720 0.419007 0.273728 -0.514196
2.21342 9.14452 4.50882 -0.070445 0.020214 -0.058028
1.75899 8.45560 12.17792 0.040971 0.009382 0.051381
2.63791 5.65983 8.40368 0.024528 0.018977 -0.053931
0.21787 6.29261 7.66720 0.002628 0.042000 -0.052501
9.08049 5.31235 15.86549 0.079916 -0.011597 0.028535
5.37499 9.65934 2.45523 0.032141 -0.019976 -0.030105
5.54627 0.81586 10.35004 0.083201 -0.051518 0.244774
7.90330 1.93310 6.01566 -0.023812 0.065413 -0.032161
7.61050 1.95241 13.02370 -0.016577 0.013623 0.000478
6.27660 2.34148 2.54339 -0.003214 -0.009108 -0.036845
6.35765 3.19769 9.61702 0.055333 -0.043896 0.196870
8.50401 4.36893 6.64983 -0.004173 -0.109718 -0.088596
8.90894 4.19376 13.73590 0.022783 0.020905 0.016151
9.43985 3.24281 4.36181 0.097125 -0.018046 -0.077763
9.16057 3.21527 11.41894 1.154649 -0.280353 -1.779738
6.91752 3.98328 4.56456 -0.073656 0.020906 -0.055474
6.81754 4.26184 12.06037 0.013795 -0.012512 0.000787
7.33201 0.98390 8.43668 -0.103025 0.031974 0.064567
6.50442 0.96126 15.27558 0.017199 -0.009853 0.021945
4.89063 1.84584 7.92346 0.038699 0.016848 0.051439
3.84672 1.43806 15.54192 -0.019291 0.009610 0.044858
5.33828 4.79881 2.48351 0.016109 0.009627 -0.050019
5.66636 5.67604 10.26968 -0.179241 0.021195 -0.309505
7.98832 6.81285 5.89714 -0.019788 0.073653 -0.067466
8.02161 7.00641 13.75170 -0.030018 -0.015439 0.011782
6.31671 7.20436 2.52549 0.007994 -0.000231 -0.031730
6.25662 8.12866 9.63391 -0.011958 0.113941 -0.053995
8.60621 9.23844 6.60336 0.004806 -0.078139 -0.064973
8.62149 9.53791 13.90624 -0.054775 0.004578 0.035899
9.53717 8.16664 4.29089 0.095661 -0.003879 -0.075797
9.06503 8.10797 11.39279 -0.876380 0.190430 1.894516
7.01990 8.89665 4.49628 -0.083394 0.053118 -0.078870
6.69639 8.85601 12.17239 -0.007998 -0.009461 -0.003940
7.50172 6.09504 8.43550 -0.000969 -0.016971 -0.026155
6.54068 5.58672 15.57600 0.076079 -0.040314 0.021214
5.00684 6.67406 7.83667 -0.031257 0.014746 -0.080990
3.89329 6.02556 15.79828 -0.129293 0.174250 0.049017
5.45964 3.29055 16.41092 0.053261 -0.114590 -0.029055
5.30329 2.70552 13.76428 -0.015446 0.037814 -0.010941
8.10702 7.62634 16.38733 0.063155 0.049993 0.019011
1.17906 3.55864 15.73975 -0.030128 0.002959 -0.018502
1.54474 6.34107 14.56565 0.001546 -0.016536 -0.026163
7.38857 4.22619 17.82187 0.056038 0.087145 -0.069150
5.11257 5.56991 17.94465 0.224833 -0.202788 0.067891
0.94317 1.12583 2.52410 -0.000791 -0.005106 0.006062
1.88421 2.93589 1.71068 0.006953 -0.012126 0.020320
0.87289 5.99837 2.57787 -0.000428 -0.007926 0.011519
1.98471 7.71363 1.67129 0.001217 -0.009583 0.035059
5.71013 0.85173 2.54231 0.001278 -0.014367 -0.011710
6.65283 2.60701 1.68821 0.002056 -0.006432 0.025863
5.71277 5.72099 2.54868 0.005674 -0.006477 0.008871
6.70632 7.45709 1.67235 0.007942 -0.011924 0.031509
5.97959 2.26942 13.19942 0.005481 -0.002469 -0.007457
0.79321 0.17943 14.48719 -0.013820 -0.009676 -0.014208
7.50635 8.38443 16.29509 -0.001915 0.037607 0.026732
1.42208 2.60746 15.75891 -0.012315 0.049053 -0.004315
1.03412 6.02112 15.33673 -0.001783 0.021861 -0.024280
8.08126 4.89692 17.95704 -0.020544 -0.084401 -0.003118
5.37199 5.43439 18.87514 0.003155 -0.006494 -0.176606
3.62260 6.66440 16.48024 0.073420 -0.190600 -0.198689
-----------------------------------------------------------------------------------
total drift: -0.021029 -0.034396 0.025155
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5781415917 eV
energy without entropy= -846.7255852982 energy(sigma->0) = -846.62728949
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volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.988 0.505 2.124
4 0.627 0.982 0.504 2.113
5 0.623 0.994 0.528 2.145
6 0.619 0.975 0.509 2.103
7 0.607 0.928 0.471 2.006
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.990 0.504 2.125
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.628 1.001 0.529 2.158
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.044
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.637 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 0.935 0.459 2.012
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.519 2.116
28 0.599 0.888 0.429 1.916
29 0.622 0.949 0.467 2.037
30 0.625 0.973 0.493 2.091
31 0.620 0.945 0.464 2.029
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.236 2.976 0.006 4.218
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.994 0.006 4.237
40 1.235 2.990 0.006 4.230
41 1.235 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.003 0.006 4.246
44 1.235 2.992 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.237 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.991 0.007 4.237
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 2.987 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
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 2.952 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 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.241 2.952 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.243 2.974 0.007 4.224
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 2.965 0.004 4.197
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 2.947 0.005 4.186
87 1.229 3.008 0.004 4.242
88 1.237 2.958 0.006 4.201
89 1.233 2.993 0.005 4.232
90 1.229 2.980 0.004 4.213
91 1.231 3.009 0.005 4.245
92 1.240 2.965 0.006 4.212
93 1.230 3.008 0.005 4.243
94 1.241 2.972 0.010 4.223
95 1.229 3.000 0.005 4.233
96 1.247 2.978 0.011 4.235
97 1.244 2.955 0.011 4.210
98 1.247 2.954 0.011 4.212
99 1.245 2.957 0.010 4.212
100 1.245 2.949 0.011 4.205
101 1.248 2.940 0.011 4.199
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 0.154
111 0.147 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.147 0.006 0.000 0.153
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.159
116 0.153 0.006 0.000 0.160
117 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 108.14 239.28 16.10 363.52
total amount of memory used by VASP MPI-rank0 426152. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12086. 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): 1091.048
User time (sec): 880.279
System time (sec): 210.769
Elapsed time (sec): 1091.945
Maximum memory used (kb): 947892.
Average memory used (kb): N/A
Minor page faults: 353082
Major page faults: 0
Voluntary context switches: 25650