./iterations/neb0_image09_iter43_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 10:00:29
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 0.609- 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 0.351 0.537- 39 1.63 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 0.317 0.599 0.614- 39 1.62 94 1.62 99 1.64 51 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 0.842 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 1.65 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- 92 1.64 97 1.64 82 1.67 62 1.69
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 0.857 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 47 1.67 62 1.68
30 0.543 0.219 0.653- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.625 0.484 0.722- 95 1.64 101 1.65 100 1.65 92 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 1.63
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 0.232 0.658- 17 1.65 29 1.67
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- 14 1.63 12 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 1.69
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 0.201 0.556- 21 1.64 17 1.65
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 0.394 0.148 0.664- 30 1.63 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 1.67
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 0.884 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 0.672 0.573 0.665- 24 1.64 31 1.66
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.618 0.674- 117 0.97 10 1.62
95 0.560 0.338 0.700- 30 1.61 31 1.64
96 0.544 0.278 0.587- 110 0.98 30 1.65
97 0.833 0.783 0.700- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.158 0.651 0.622- 114 0.98 10 1.64
100 0.758 0.434 0.761- 115 0.97 31 1.65
101 0.525 0.571 0.766- 116 0.97 31 1.65
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 0.861 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 0.767- 100 0.97
116 0.551 0.558 0.805- 101 0.97
117 0.372 0.683 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
0.304217890 0.089842460 0.609482650
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340781660 0.351491050 0.537437700
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.316940800 0.598631330 0.614239860
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339280580 0.841768630 0.538638380
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811873090 0.122674400 0.616936440
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831533610 0.353943900 0.536177650
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814006890 0.657775550 0.653397730
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834360160 0.856664370 0.545265630
0.964119970 0.388821910 0.650547670
0.543434950 0.218840750 0.653407800
0.625341650 0.483754330 0.722127140
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.307125770 0.189744690 0.553162560
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353682540 0.442827140 0.595601020
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191412380 0.406090930 0.514669430
0.260968990 0.073721060 0.356579720
0.150739220 0.075512440 0.636870280
0.007642540 0.148162020 0.336411780
0.895662940 0.232139380 0.657838440
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.373805150 0.688708600 0.560147110
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372013990 0.943881600 0.591854730
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180518960 0.867855170 0.519913750
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.931801830 0.544883800 0.677362100
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780822010 0.200508950 0.555960140
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914389030 0.430456290 0.586292060
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699592660 0.437374110 0.514762800
0.752439570 0.100971920 0.360115750
0.667518750 0.099352680 0.652240260
0.501895550 0.189427200 0.338209490
0.394471190 0.147732540 0.663533640
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822743070 0.719061960 0.587031630
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.884086120 0.978840480 0.593755790
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.687046310 0.908789950 0.519547340
0.769855280 0.625497020 0.360065400
0.671552860 0.573326000 0.665220220
0.513820880 0.684917630 0.334504850
0.399266480 0.618360170 0.673762580
0.560281820 0.337851560 0.700493630
0.543995710 0.278017360 0.587425630
0.832587190 0.783242830 0.699582690
0.120799930 0.365455160 0.671780700
0.158212840 0.650586040 0.621650210
0.758233130 0.434488040 0.760725750
0.524547650 0.570712570 0.765669500
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
0.613532550 0.232807450 0.563433620
0.081334000 0.018315140 0.618347610
0.770395780 0.860736480 0.695686750
0.145912020 0.268034830 0.672674190
0.105988920 0.618198860 0.654662410
0.829169220 0.503093240 0.766616750
0.551448680 0.557845770 0.805382470
0.371672440 0.682663950 0.703292790
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
0.30421789 0.08984246 0.60948265
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34078166 0.35149105 0.53743770
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31694080 0.59863133 0.61423986
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33928058 0.84176863 0.53863838
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81187309 0.12267440 0.61693644
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83153361 0.35394390 0.53617765
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81400689 0.65777555 0.65339773
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83436016 0.85666437 0.54526563
0.96411997 0.38882191 0.65054767
0.54343495 0.21884075 0.65340780
0.62534165 0.48375433 0.72212714
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30712577 0.18974469 0.55316256
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35368254 0.44282714 0.59560102
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19141238 0.40609093 0.51466943
0.26096899 0.07372106 0.35657972
0.15073922 0.07551244 0.63687028
0.00764254 0.14816202 0.33641178
0.89566294 0.23213938 0.65783844
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37380515 0.68870860 0.56014711
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37201399 0.94388160 0.59185473
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18051896 0.86785517 0.51991375
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93180183 0.54488380 0.67736210
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78082201 0.20050895 0.55596014
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91438903 0.43045629 0.58629206
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69959266 0.43737411 0.51476280
0.75243957 0.10097192 0.36011575
0.66751875 0.09935268 0.65224026
0.50189555 0.18942720 0.33820949
0.39447119 0.14773254 0.66353364
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82274307 0.71906196 0.58703163
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88408612 0.97884048 0.59375579
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68704631 0.90878995 0.51954734
0.76985528 0.62549702 0.36006540
0.67155286 0.57332600 0.66522022
0.51382088 0.68491763 0.33450485
0.39926648 0.61836017 0.67376258
0.56028182 0.33785156 0.70049363
0.54399571 0.27801736 0.58742563
0.83258719 0.78324283 0.69958269
0.12079993 0.36545516 0.67178070
0.15821284 0.65058604 0.62165021
0.75823313 0.43448804 0.76072575
0.52454765 0.57071257 0.76566950
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
0.61353255 0.23280745 0.56343362
0.08133400 0.01831514 0.61834761
0.77039578 0.86073648 0.69568675
0.14591202 0.26803483 0.67267419
0.10598892 0.61819886 0.65466241
0.82916922 0.50309324 0.76661675
0.55144868 0.55784577 0.80538247
0.37167244 0.68266395 0.70329279
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96439647 0.87545368 14.27876449
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32068555 3.42504127 12.59091846
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.08837258 5.83325524 14.39021488
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30605854 8.20246290 12.61904760
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.91115119 1.19537861 14.45338950
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10272959 3.44894262 12.56139841
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93194362 6.40957545 15.30759293
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.13027239 8.34761175 12.77430869
9.39469351 3.78880511 15.24082264
5.29540405 2.13245430 15.30782885
6.09352915 4.71385699 16.91776356
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99273178 1.84893298 12.95931544
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44639585 4.31504936 13.95355010
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86518348 3.95707997 12.05751071
2.54296535 0.71836160 8.35383557
1.46885120 0.73581738 14.92039312
0.07447136 1.44373813 7.88134753
8.72762630 2.26204040 15.41162846
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.64247700 6.71099699 13.12294725
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62502336 9.19748435 13.86578322
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75903451 8.45665849 12.18037296
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.07977521 5.30952211 15.86902252
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60857953 1.95382337 13.02485625
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.91009931 4.19450384 13.73546277
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81705475 4.26191329 12.05969815
7.33201195 0.98390270 8.43667655
6.50451631 0.96812431 15.28047609
4.89063085 1.84583925 7.92346370
3.84385351 1.43955314 15.54505379
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01707175 7.00676984 13.75278918
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.61481806 9.53813487 13.91032065
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69479910 8.85554009 12.17178883
7.50171620 6.09504312 8.43549697
6.54382596 5.58667201 15.58456644
5.00683508 6.67405656 7.83667258
3.89058035 6.02549937 15.78469412
5.45956534 3.29213371 16.41094061
5.30086828 2.70909012 13.76201968
8.11299601 7.63216877 16.38959939
1.17711317 3.56111202 15.73826327
1.54167654 6.33951856 14.56382219
7.38846625 4.23379050 17.82203944
5.11136016 5.56120591 17.93786003
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
5.97845750 2.26855029 13.19994255
0.79254452 0.17846859 14.48644994
7.50698301 8.38729170 16.29832656
1.42181341 2.61181715 15.75919567
1.03278995 6.02392752 15.33722145
8.07969021 4.90230152 17.96005190
5.37349240 5.43582769 18.86824278
3.62169519 6.65209598 16.47651843
--------------------------------------------------------------------------------------------------------
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 1356 (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) : 0.4236716E+04 (-0.2386326E+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 = 46160.71312450
-Hartree energ DENC = -76266.21623100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93269260
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01358630
eigenvalues EBANDS = -1930.78720878
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.71588003 eV
energy without entropy = 4236.70229373 energy(sigma->0) = 4236.71135126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664464E+04 (-0.4564510E+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 = 46160.71312450
-Hartree energ DENC = -76266.21623100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93269260
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01011670
eigenvalues EBANDS = -6595.24796706
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.74834786 eV
energy without entropy = -427.75846456 energy(sigma->0) = -427.75172009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151785E+03 (-0.5130120E+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 = 46160.71312450
-Hartree energ DENC = -76266.21623100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93269260
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18855507
eigenvalues EBANDS = -7110.60489205
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.92683448 eV
energy without entropy = -943.11538954 energy(sigma->0) = -942.98968617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229971E+02 (-0.1225448E+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 = 46160.71312450
-Hartree energ DENC = -76266.21623100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93269260
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19241898
eigenvalues EBANDS = -7122.90846415
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.22654266 eV
energy without entropy = -955.41896165 energy(sigma->0) = -955.29068232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4043092E+00 (-0.4037759E+00)
number of electron 560.0000424 magnetization
augmentation part 51.8775785 magnetization
Broyden mixing:
rms(total) = 0.81257E+01 rms(broyden)= 0.81201E+01
rms(prec ) = 0.84381E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -76266.21623100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93269260
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19224301
eigenvalues EBANDS = -7123.31259739
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.63085187 eV
energy without entropy = -955.82309488 energy(sigma->0) = -955.69493287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1080030E+03 (-0.4714240E+02)
number of electron 560.0000354 magnetization
augmentation part 42.2380026 magnetization
Broyden mixing:
rms(total) = 0.37623E+01 rms(broyden)= 0.37599E+01
rms(prec ) = 0.37957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -77589.72265763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.78325350
PAW double counting = 45911.95053874 -45515.31604172
entropy T*S EENTRO = 0.06550683
eigenvalues EBANDS = -5751.81875238
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.62785716 eV
energy without entropy = -847.69336399 energy(sigma->0) = -847.64969277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5569152E+00 (-0.1464567E+01)
number of electron 560.0000351 magnetization
augmentation part 41.5569000 magnetization
Broyden mixing:
rms(total) = 0.14750E+01 rms(broyden)= 0.14748E+01
rms(prec ) = 0.15054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
1.2833 1.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -77809.16115026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.93277495
PAW double counting = 65548.73911615 -65151.78458903
entropy T*S EENTRO = 0.10877210
eigenvalues EBANDS = -5543.33616135
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07094194 eV
energy without entropy = -847.17971404 energy(sigma->0) = -847.10719931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.3422262E+00 (-0.1757430E+00)
number of electron 560.0000355 magnetization
augmentation part 41.7712225 magnetization
Broyden mixing:
rms(total) = 0.60833E+00 rms(broyden)= 0.60824E+00
rms(prec ) = 0.62706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4997
1.0703 1.0703 2.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -77924.26378682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.97000178
PAW double counting = 75839.75962964 -75442.83866625
entropy T*S EENTRO = 0.04973035
eigenvalues EBANDS = -5431.83591995
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72871576 eV
energy without entropy = -846.77844611 energy(sigma->0) = -846.74529254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.7984170E-01 (-0.7059872E-01)
number of electron 560.0000355 magnetization
augmentation part 41.7021786 magnetization
Broyden mixing:
rms(total) = 0.15712E+00 rms(broyden)= 0.15677E+00
rms(prec ) = 0.17292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
2.4561 1.1186 1.1186 0.7991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -78044.72873361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.20989520
PAW double counting = 83029.18679455 -82632.82100747
entropy T*S EENTRO = 0.06214794
eigenvalues EBANDS = -5315.98826616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64887406 eV
energy without entropy = -846.71102200 energy(sigma->0) = -846.66959004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.1819921E-01 (-0.1603946E-01)
number of electron 560.0000355 magnetization
augmentation part 41.6716522 magnetization
Broyden mixing:
rms(total) = 0.12121E+00 rms(broyden)= 0.12065E+00
rms(prec ) = 0.13722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
2.4991 1.2749 1.0659 0.8154 0.5784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -78068.88276977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05555186
PAW double counting = 83251.83014884 -82855.47460491
entropy T*S EENTRO = 0.08161197
eigenvalues EBANDS = -5292.67090833
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63067485 eV
energy without entropy = -846.71228682 energy(sigma->0) = -846.65787884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.3261348E-01 (-0.6102132E-02)
number of electron 560.0000355 magnetization
augmentation part 41.6636296 magnetization
Broyden mixing:
rms(total) = 0.81773E-01 rms(broyden)= 0.81367E-01
rms(prec ) = 0.10193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
2.4727 1.7824 0.9818 0.9818 0.9296 0.4585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -78084.12502195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31833286
PAW double counting = 83150.65377129 -82754.25727175
entropy T*S EENTRO = 0.12396067
eigenvalues EBANDS = -5277.74212798
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59806136 eV
energy without entropy = -846.72202204 energy(sigma->0) = -846.63938159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4137
total energy-change (2. order) : 0.9825399E-03 (-0.1820475E-01)
number of electron 560.0000353 magnetization
augmentation part 41.6688458 magnetization
Broyden mixing:
rms(total) = 0.13061E+00 rms(broyden)= 0.12985E+00
rms(prec ) = 0.15583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1252
2.5415 1.4758 1.0677 1.0677 1.0488 0.4465 0.2283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -78093.37049734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42337336
PAW double counting = 82865.00201595 -82468.54300097
entropy T*S EENTRO = 0.13373126
eigenvalues EBANDS = -5268.67299656
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59707882 eV
energy without entropy = -846.73081009 energy(sigma->0) = -846.64165591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.1991696E-01 (-0.9121592E-02)
number of electron 560.0000354 magnetization
augmentation part 41.6694422 magnetization
Broyden mixing:
rms(total) = 0.44062E-01 rms(broyden)= 0.42916E-01
rms(prec ) = 0.57841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0999
2.5549 1.5227 1.1144 1.1144 1.0559 0.7497 0.4471 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -78102.28304408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50958589
PAW double counting = 82885.95235847 -82489.47596321
entropy T*S EENTRO = 0.13626925
eigenvalues EBANDS = -5259.84666368
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57716187 eV
energy without entropy = -846.71343112 energy(sigma->0) = -846.62258495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.3305042E-02 (-0.1833460E-02)
number of electron 560.0000354 magnetization
augmentation part 41.6672974 magnetization
Broyden mixing:
rms(total) = 0.29595E-01 rms(broyden)= 0.29551E-01
rms(prec ) = 0.40512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1387
2.5578 2.2148 1.0580 1.0580 0.9928 0.8507 0.8507 0.4306 0.2352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -78112.27286272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.60373232
PAW double counting = 82780.72535911 -82384.22552813
entropy T*S EENTRO = 0.14048782
eigenvalues EBANDS = -5249.97534071
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57385683 eV
energy without entropy = -846.71434464 energy(sigma->0) = -846.62068610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.1680688E-02 (-0.1453045E-02)
number of electron 560.0000353 magnetization
augmentation part 41.6662915 magnetization
Broyden mixing:
rms(total) = 0.35254E-01 rms(broyden)= 0.34997E-01
rms(prec ) = 0.48683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1558
2.5290 2.5290 1.0535 1.0535 1.0861 1.0861 0.9248 0.6350 0.4219 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -78128.43130786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71140992
PAW double counting = 82559.16896856 -82162.61771406
entropy T*S EENTRO = 0.14442370
eigenvalues EBANDS = -5233.97825188
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57217614 eV
energy without entropy = -846.71659984 energy(sigma->0) = -846.62031737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.6539868E-03 (-0.1092440E-02)
number of electron 560.0000354 magnetization
augmentation part 41.6651258 magnetization
Broyden mixing:
rms(total) = 0.30620E-01 rms(broyden)= 0.30562E-01
rms(prec ) = 0.37461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1210
2.6169 2.6169 1.1561 1.1561 1.0565 1.0565 0.6990 0.6990 0.6005 0.4347
0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -78138.15356500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75180592
PAW double counting = 82492.41868602 -82095.84543560
entropy T*S EENTRO = 0.14502563
eigenvalues EBANDS = -5224.31833461
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57152215 eV
energy without entropy = -846.71654778 energy(sigma->0) = -846.61986403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.4562323E-03 (-0.3458551E-03)
number of electron 560.0000353 magnetization
augmentation part 41.6643008 magnetization
Broyden mixing:
rms(total) = 0.26523E-01 rms(broyden)= 0.26497E-01
rms(prec ) = 0.35206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1292
2.7232 2.4671 1.3846 1.3846 1.0570 1.0570 0.8422 0.7368 0.7368 0.4948
0.4277 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -78143.30028389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77578325
PAW double counting = 82472.00624728 -82075.42640993
entropy T*S EENTRO = 0.14672177
eigenvalues EBANDS = -5219.20433236
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57197838 eV
energy without entropy = -846.71870016 energy(sigma->0) = -846.62088564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1213892E-02 (-0.3973227E-03)
number of electron 560.0000354 magnetization
augmentation part 41.6650581 magnetization
Broyden mixing:
rms(total) = 0.11419E-01 rms(broyden)= 0.11151E-01
rms(prec ) = 0.15875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1527
2.9774 2.5145 1.3382 1.3382 1.1670 1.1670 0.8566 0.8566 0.8222 0.8222
0.4435 0.4435 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -78150.47499526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79135589
PAW double counting = 82506.11705659 -82109.53226822
entropy T*S EENTRO = 0.14713717
eigenvalues EBANDS = -5212.05177394
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57319228 eV
energy without entropy = -846.72032945 energy(sigma->0) = -846.62223800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.3172298E-02 (-0.2723599E-03)
number of electron 560.0000354 magnetization
augmentation part 41.6654554 magnetization
Broyden mixing:
rms(total) = 0.81886E-02 rms(broyden)= 0.81237E-02
rms(prec ) = 0.11111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
3.2140 2.5333 1.7323 1.2239 1.2239 1.0835 0.9926 0.9926 0.7967 0.7967
0.6403 0.2387 0.4272 0.4272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -78158.76694237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81836403
PAW double counting = 82509.00892782 -82112.41922493
entropy T*S EENTRO = 0.14918072
eigenvalues EBANDS = -5203.79696534
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57636457 eV
energy without entropy = -846.72554529 energy(sigma->0) = -846.62609148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2443676E-02 (-0.1102395E-03)
number of electron 560.0000354 magnetization
augmentation part 41.6649242 magnetization
Broyden mixing:
rms(total) = 0.64266E-02 rms(broyden)= 0.64067E-02
rms(prec ) = 0.81514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1910
3.7114 2.5740 1.5673 1.5673 1.1740 1.1740 1.0432 1.0432 0.8330 0.8330
0.6208 0.6208 0.2387 0.4324 0.4324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -78163.37416986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82942147
PAW double counting = 82522.38375397 -82125.79585613
entropy T*S EENTRO = 0.14934719
eigenvalues EBANDS = -5199.20160038
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57880825 eV
energy without entropy = -846.72815544 energy(sigma->0) = -846.62859065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2052949E-02 (-0.5296508E-04)
number of electron 560.0000354 magnetization
augmentation part 41.6647446 magnetization
Broyden mixing:
rms(total) = 0.40719E-02 rms(broyden)= 0.40526E-02
rms(prec ) = 0.56287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2364
4.4739 2.6083 1.8777 1.3583 1.3583 1.1144 1.1144 1.1091 0.8052 0.8052
0.7197 0.7197 0.6217 0.2387 0.4292 0.4292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -78167.22206430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83972256
PAW double counting = 82525.11107950 -82128.52337134
entropy T*S EENTRO = 0.14958611
eigenvalues EBANDS = -5195.36610922
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58086120 eV
energy without entropy = -846.73044731 energy(sigma->0) = -846.63072323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1446653E-02 (-0.2211054E-04)
number of electron 560.0000354 magnetization
augmentation part 41.6645517 magnetization
Broyden mixing:
rms(total) = 0.29962E-02 rms(broyden)= 0.29851E-02
rms(prec ) = 0.36936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2999
5.3205 2.6697 2.2890 1.4262 1.4262 0.9666 0.9666 1.0454 1.0454 1.0378
0.7990 0.7990 0.6794 0.2387 0.5325 0.4280 0.4280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -78169.74613487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84432774
PAW double counting = 82534.84918312 -82138.26342004
entropy T*S EENTRO = 0.14975587
eigenvalues EBANDS = -5192.84631516
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58230785 eV
energy without entropy = -846.73206373 energy(sigma->0) = -846.63222648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.9892084E-03 (-0.8999809E-05)
number of electron 560.0000354 magnetization
augmentation part 41.6642221 magnetization
Broyden mixing:
rms(total) = 0.16016E-02 rms(broyden)= 0.15963E-02
rms(prec ) = 0.20293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3251
5.9131 2.6859 2.4181 1.3080 1.3080 1.3171 1.0785 1.0785 1.0035 1.0035
0.8088 0.8088 0.7465 0.7465 0.2387 0.5309 0.4283 0.4283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -78171.34044742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84726993
PAW double counting = 82547.12717299 -82150.54451841
entropy T*S EENTRO = 0.14975654
eigenvalues EBANDS = -5191.25282618
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58329706 eV
energy without entropy = -846.73305360 energy(sigma->0) = -846.63321591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.4768401E-03 (-0.6015259E-05)
number of electron 560.0000354 magnetization
augmentation part 41.6643495 magnetization
Broyden mixing:
rms(total) = 0.18143E-02 rms(broyden)= 0.18055E-02
rms(prec ) = 0.22931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3722
6.5053 2.8510 2.4941 1.7686 1.3836 1.3836 1.0124 1.0124 0.9741 0.9741
0.9134 0.9134 0.7933 0.7933 0.6789 0.2387 0.5239 0.4289 0.4289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -78171.98741239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84634710
PAW double counting = 82550.56987807 -82153.98779247
entropy T*S EENTRO = 0.14976039
eigenvalues EBANDS = -5190.60485008
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58377390 eV
energy without entropy = -846.73353429 energy(sigma->0) = -846.63369403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3057795E-03 (-0.3848180E-05)
number of electron 560.0000354 magnetization
augmentation part 41.6643222 magnetization
Broyden mixing:
rms(total) = 0.10922E-02 rms(broyden)= 0.10749E-02
rms(prec ) = 0.13671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4076
7.1209 2.9325 2.4905 2.2158 1.2200 1.2200 1.0407 1.0407 1.1828 1.1828
1.0265 0.8234 0.8234 0.7959 0.7959 0.2387 0.6083 0.5342 0.4291 0.4291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -78172.25173206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84486115
PAW double counting = 82550.90374405 -82154.32198921
entropy T*S EENTRO = 0.14955672
eigenvalues EBANDS = -5190.33881582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58407968 eV
energy without entropy = -846.73363640 energy(sigma->0) = -846.63393192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1209358E-03 (-0.1366442E-05)
number of electron 560.0000354 magnetization
augmentation part 41.6643964 magnetization
Broyden mixing:
rms(total) = 0.67280E-03 rms(broyden)= 0.67239E-03
rms(prec ) = 0.81857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4177
7.3453 3.1332 2.5565 2.0375 1.4520 1.4520 1.1901 1.1901 0.9450 0.9450
1.0420 0.8216 0.8216 0.8943 0.8943 0.2387 0.7464 0.6777 0.4291 0.4291
0.5300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -78172.38720802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84472014
PAW double counting = 82549.64183417 -82153.05982846
entropy T*S EENTRO = 0.14954016
eigenvalues EBANDS = -5190.20355409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58420062 eV
energy without entropy = -846.73374077 energy(sigma->0) = -846.63404734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5910794E-04 (-0.4685504E-06)
number of electron 560.0000354 magnetization
augmentation part 41.6643906 magnetization
Broyden mixing:
rms(total) = 0.30627E-03 rms(broyden)= 0.30475E-03
rms(prec ) = 0.38436E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
7.5640 3.4799 2.5837 2.2138 2.2138 1.2868 1.2868 0.9805 0.9805 1.0843
1.0843 0.9855 0.9855 0.8127 0.8127 0.7627 0.7627 0.2387 0.6370 0.4291
0.4291 0.5303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -78172.40004657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84487583
PAW double counting = 82549.49144806 -82152.90948752
entropy T*S EENTRO = 0.14950375
eigenvalues EBANDS = -5190.19084876
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58425972 eV
energy without entropy = -846.73376348 energy(sigma->0) = -846.63409431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.4203997E-04 (-0.2845971E-06)
number of electron 560.0000354 magnetization
augmentation part 41.6643688 magnetization
Broyden mixing:
rms(total) = 0.31776E-03 rms(broyden)= 0.31732E-03
rms(prec ) = 0.42912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
7.8266 3.8741 2.5536 2.5536 1.9127 1.3219 1.3219 0.9794 0.9794 1.0203
1.0203 0.8290 0.8290 1.0369 0.9623 0.9623 0.7998 0.7998 0.2387 0.6345
0.5301 0.4291 0.4291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -78172.44159079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84510114
PAW double counting = 82548.96568136 -82152.38357946
entropy T*S EENTRO = 0.14947888
eigenvalues EBANDS = -5190.14968838
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58430176 eV
energy without entropy = -846.73378065 energy(sigma->0) = -846.63412806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1095056E-04 (-0.2143015E-06)
number of electron 560.0000354 magnetization
augmentation part 41.6643497 magnetization
Broyden mixing:
rms(total) = 0.21240E-03 rms(broyden)= 0.20956E-03
rms(prec ) = 0.23902E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
7.8047 3.8782 2.6119 2.6119 1.9829 1.3385 1.3385 1.1689 1.1689 0.9538
0.9538 1.0666 0.9944 0.8245 0.8245 0.8082 0.8082 0.2387 0.6981 0.6981
0.6700 0.4291 0.4291 0.5292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -78172.45305573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84523731
PAW double counting = 82548.33855448 -82151.75634795
entropy T*S EENTRO = 0.14946947
eigenvalues EBANDS = -5190.13846579
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58431271 eV
energy without entropy = -846.73378219 energy(sigma->0) = -846.63413587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3317349E-05 (-0.7399966E-07)
number of electron 560.0000354 magnetization
augmentation part 41.6643497 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.71312450
-Hartree energ DENC = -78172.44291314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84512516
PAW double counting = 82548.19983859 -82151.61753787
entropy T*S EENTRO = 0.14945154
eigenvalues EBANDS = -5190.14857580
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58431603 eV
energy without entropy = -846.73376757 energy(sigma->0) = -846.63413321
--------------------------------------------------------------------------------------------------------
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 -90.0970 2 -90.1106 3 -90.1446 4 -89.9210 5 -89.9696
6 -90.1057 7 -90.2700 8 -90.0453 9 -90.0648 10 -89.6157
11 -89.9205 12 -90.2312 13 -90.1034 14 -90.0052 15 -90.2168
16 -90.0717 17 -90.9519 18 -89.9249 19 -90.1775 20 -90.0749
21 -90.2408 22 -90.0115 23 -89.9984 24 -90.5219 25 -89.9257
26 -90.3365 27 -90.0859 28 -91.0697 29 -90.6223 30 -90.3884
31 -90.1141 32 -75.4753 33 -76.0970 34 -75.9857 35 -76.0323
36 -76.4698 37 -75.9432 38 -75.9802 39 -75.6640 40 -75.9870
41 -76.1121 42 -76.0084 43 -75.7377 44 -75.9722 45 -76.2522
46 -75.9473 47 -76.4839 48 -75.4575 49 -75.9355 50 -75.9401
51 -75.8175 52 -76.4564 53 -76.0581 54 -75.9974 55 -76.1181
56 -75.9945 57 -76.0900 58 -76.0044 59 -76.1571 60 -75.9394
61 -75.9108 62 -76.3155 63 -75.4640 64 -76.2574 65 -75.9483
66 -76.6961 67 -76.5028 68 -76.1972 69 -75.9494 70 -76.3659
71 -76.0075 72 -76.1857 73 -76.0008 74 -76.3344 75 -76.0127
76 -76.4885 77 -76.0617 78 -76.1828 79 -75.4617 80 -75.8739
81 -75.9294 82 -76.3649 83 -76.5075 84 -75.9893 85 -75.9782
86 -76.7305 87 -76.0173 88 -76.3364 89 -76.0132 90 -76.2411
91 -75.9488 92 -76.0061 93 -75.9607 94 -75.7772 95 -76.2340
96 -76.1866 97 -76.1282 98 -76.1331 99 -75.7491 100 -75.8184
101 -75.9350 102 -38.9550 103 -40.7007 104 -38.9680 105 -40.6794
106 -38.9373 107 -40.7281 108 -38.9555 109 -40.7338 110 -40.1800
111 -40.2309 112 -40.3900 113 -39.9917 114 -39.7786 115 -40.1412
116 -40.2239 117 -40.0261
E-fermi : -2.3054 XC(G=0): -6.1308 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1903 2.00000
2 -21.6813 2.00000
3 -21.6137 2.00000
4 -21.5204 2.00000
5 -21.4904 2.00000
6 -21.3789 2.00000
7 -21.3711 2.00000
8 -21.3465 2.00000
9 -21.3156 2.00000
10 -21.2774 2.00000
11 -21.2681 2.00000
12 -21.2507 2.00000
13 -21.1752 2.00000
14 -21.1093 2.00000
15 -21.0047 2.00000
16 -20.9632 2.00000
17 -20.9186 2.00000
18 -20.9048 2.00000
19 -20.8136 2.00000
20 -20.7978 2.00000
21 -20.7704 2.00000
22 -20.7641 2.00000
23 -20.7492 2.00000
24 -20.6872 2.00000
25 -20.5790 2.00000
26 -20.5122 2.00000
27 -20.4416 2.00000
28 -20.4034 2.00000
29 -20.3374 2.00000
30 -20.3209 2.00000
31 -20.3090 2.00000
32 -20.2760 2.00000
33 -20.2350 2.00000
34 -20.1766 2.00000
35 -20.1434 2.00000
36 -20.1167 2.00000
37 -20.0883 2.00000
38 -20.0786 2.00000
39 -20.0534 2.00000
40 -20.0185 2.00000
41 -20.0021 2.00000
42 -19.9316 2.00000
43 -19.9183 2.00000
44 -19.9131 2.00000
45 -19.8729 2.00000
46 -19.8488 2.00000
47 -19.8243 2.00000
48 -19.8015 2.00000
49 -19.7947 2.00000
50 -19.7426 2.00000
51 -19.7314 2.00000
52 -19.7256 2.00000
53 -19.7033 2.00000
54 -19.6857 2.00000
55 -19.6675 2.00000
56 -19.6641 2.00000
57 -19.6553 2.00000
58 -19.6472 2.00000
59 -19.6367 2.00000
60 -19.6362 2.00000
61 -19.6275 2.00000
62 -19.6187 2.00000
63 -19.6150 2.00000
64 -19.5966 2.00000
65 -19.5820 2.00000
66 -19.5680 2.00000
67 -19.5549 2.00000
68 -19.5481 2.00000
69 -19.5456 2.00000
70 -19.4163 2.00000
71 -11.5285 2.00000
72 -11.0941 2.00000
73 -11.0030 2.00000
74 -10.7627 2.00000
75 -10.7441 2.00000
76 -10.7115 2.00000
77 -10.6934 2.00000
78 -10.6529 2.00000
79 -10.6220 2.00000
80 -10.4789 2.00000
81 -10.3222 2.00000
82 -9.9666 2.00000
83 -9.9513 2.00000
84 -9.8774 2.00000
85 -9.7729 2.00000
86 -9.7596 2.00000
87 -9.7431 2.00000
88 -9.6832 2.00000
89 -9.6690 2.00000
90 -9.5715 2.00000
91 -9.5572 2.00000
92 -9.2329 2.00000
93 -9.0008 2.00000
94 -8.8994 2.00000
95 -8.8616 2.00000
96 -8.7961 2.00000
97 -8.7393 2.00000
98 -8.7198 2.00000
99 -8.6136 2.00000
100 -8.5682 2.00000
101 -8.5358 2.00000
102 -8.4991 2.00000
103 -8.4090 2.00000
104 -8.3450 2.00000
105 -8.2897 2.00000
106 -8.2257 2.00000
107 -8.1478 2.00000
108 -8.1188 2.00000
109 -8.0291 2.00000
110 -8.0180 2.00000
111 -8.0096 2.00000
112 -7.9874 2.00000
113 -7.8994 2.00000
114 -7.8795 2.00000
115 -7.8699 2.00000
116 -7.8311 2.00000
117 -7.8154 2.00000
118 -7.7996 2.00000
119 -7.7464 2.00000
120 -7.7164 2.00000
121 -7.6932 2.00000
122 -7.6451 2.00000
123 -7.6384 2.00000
124 -7.6023 2.00000
125 -7.5544 2.00000
126 -7.5290 2.00000
127 -7.5090 2.00000
128 -7.4752 2.00000
129 -7.4653 2.00000
130 -7.4224 2.00000
131 -7.3985 2.00000
132 -7.3927 2.00000
133 -7.3386 2.00000
134 -7.3294 2.00000
135 -7.3274 2.00000
136 -7.2338 2.00000
137 -7.1870 2.00000
138 -7.1652 2.00000
139 -6.9408 2.00000
140 -6.8528 2.00000
141 -6.7132 2.00000
142 -6.3423 2.00000
143 -6.0564 2.00000
144 -5.8130 2.00000
145 -5.7391 2.00000
146 -5.6619 2.00000
147 -5.6606 2.00000
148 -5.5832 2.00000
149 -5.4990 2.00000
150 -5.4642 2.00000
151 -5.4207 2.00000
152 -5.4037 2.00000
153 -5.3806 2.00000
154 -5.3465 2.00000
155 -5.3308 2.00000
156 -5.2869 2.00000
157 -5.2683 2.00000
158 -5.2661 2.00000
159 -5.2414 2.00000
160 -5.2124 2.00000
161 -5.1850 2.00000
162 -5.1500 2.00000
163 -5.1342 2.00000
164 -5.1216 2.00000
165 -5.1051 2.00000
166 -5.0860 2.00000
167 -5.0286 2.00000
168 -4.9896 2.00000
169 -4.9559 2.00000
170 -4.9259 2.00000
171 -4.9047 2.00000
172 -4.8833 2.00000
173 -4.8761 2.00000
174 -4.8320 2.00000
175 -4.8224 2.00000
176 -4.8051 2.00000
177 -4.7820 2.00000
178 -4.7527 2.00000
179 -4.7070 2.00000
180 -4.6941 2.00000
181 -4.6668 2.00000
182 -4.6412 2.00000
183 -4.6331 2.00000
184 -4.6198 2.00000
185 -4.5799 2.00000
186 -4.5577 2.00000
187 -4.5443 2.00000
188 -4.5345 2.00000
189 -4.5292 2.00000
190 -4.5122 2.00000
191 -4.4921 2.00000
192 -4.4380 2.00000
193 -4.4286 2.00000
194 -4.4079 2.00000
195 -4.3965 2.00000
196 -4.3918 2.00000
197 -4.3417 2.00000
198 -4.3347 2.00000
199 -4.3251 2.00000
200 -4.2756 2.00000
201 -4.2440 2.00000
202 -4.2021 2.00000
203 -4.1771 2.00000
204 -4.1562 2.00000
205 -4.1409 2.00000
206 -4.1222 2.00000
207 -4.1059 2.00000
208 -4.0755 2.00000
209 -4.0591 2.00000
210 -4.0391 2.00000
211 -4.0303 2.00000
212 -4.0117 2.00000
213 -3.9720 2.00000
214 -3.9006 2.00000
215 -3.8788 2.00000
216 -3.8623 2.00000
217 -3.8362 2.00000
218 -3.8062 2.00000
219 -3.7795 2.00000
220 -3.7692 2.00000
221 -3.7579 2.00000
222 -3.7274 2.00000
223 -3.7103 2.00000
224 -3.6852 2.00000
225 -3.6555 2.00000
226 -3.6219 2.00000
227 -3.6099 2.00000
228 -3.5895 2.00000
229 -3.5872 2.00000
230 -3.5694 2.00000
231 -3.5582 2.00000
232 -3.5490 2.00000
233 -3.5373 2.00000
234 -3.4816 2.00000
235 -3.4719 2.00000
236 -3.4208 2.00000
237 -3.4068 2.00000
238 -3.4013 2.00000
239 -3.3769 2.00000
240 -3.3650 2.00000
241 -3.3580 2.00000
242 -3.3109 2.00000
243 -3.2933 2.00000
244 -3.2739 2.00000
245 -3.2415 2.00000
246 -3.2039 2.00000
247 -3.1843 2.00000
248 -3.1654 2.00000
249 -3.1519 2.00000
250 -3.1477 2.00000
251 -3.1198 2.00000
252 -3.0989 2.00000
253 -3.0782 2.00000
254 -3.0489 2.00000
255 -3.0207 2.00001
256 -3.0007 2.00001
257 -2.9941 2.00001
258 -2.9610 2.00004
259 -2.9575 2.00004
260 -2.9380 2.00007
261 -2.9302 2.00009
262 -2.8955 2.00025
263 -2.8809 2.00036
264 -2.8545 2.00072
265 -2.8489 2.00083
266 -2.8022 2.00248
267 -2.7546 2.00666
268 -2.7406 2.00869
269 -2.6921 2.01969
270 -2.6675 2.02806
271 -2.6580 2.03175
272 -2.6060 2.05503
273 -2.5521 2.07089
274 -2.5452 2.07071
275 -2.5062 2.05108
276 -2.4908 2.03168
277 -2.4566 1.95586
278 -2.4306 1.86268
279 -2.4038 1.73161
280 -2.3955 1.68343
281 2.7067 -0.00000
282 3.1103 0.00000
283 3.6550 0.00000
284 4.0549 0.00000
285 4.3653 0.00000
286 4.3832 0.00000
287 4.4827 0.00000
288 4.5798 0.00000
289 4.6755 0.00000
290 4.8547 0.00000
291 4.9940 0.00000
292 5.0780 0.00000
293 5.1050 0.00000
294 5.2592 0.00000
295 5.2968 0.00000
296 5.3499 0.00000
297 5.3940 0.00000
298 5.4511 0.00000
299 5.5168 0.00000
300 5.5595 0.00000
301 5.5788 0.00000
302 5.7358 0.00000
303 5.7895 0.00000
304 5.8258 0.00000
305 5.8911 0.00000
306 5.9603 0.00000
307 6.0245 0.00000
308 6.1280 0.00000
309 6.1532 0.00000
310 6.2352 0.00000
311 6.2389 0.00000
312 6.2785 0.00000
313 6.3269 0.00000
314 6.3825 0.00000
315 6.4263 0.00000
316 6.4396 0.00000
317 6.4759 0.00000
318 6.4996 0.00000
319 6.5475 0.00000
320 6.5699 0.00000
321 6.6161 0.00000
322 6.6209 0.00000
323 6.6432 0.00000
324 6.7105 0.00000
325 6.7338 0.00000
326 6.7819 0.00000
327 6.7947 0.00000
328 6.8224 0.00000
329 6.8592 0.00000
330 6.8930 0.00000
331 6.9188 0.00000
332 6.9451 0.00000
333 6.9605 0.00000
334 7.0054 0.00000
335 7.0229 0.00000
336 7.0734 0.00000
337 7.1038 0.00000
338 7.1248 0.00000
339 7.1304 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57554.22948 57695.93553-69089.64092 22.02432 287.55504 -215.09374
Hartree 67688.21640 67423.62338-56939.43659 33.41740 281.88295 -100.42228
E(xc) -2611.31029 -2609.19700 -2610.99266 0.88706 -0.09474 -0.50097
Local ************************118136.12888 -30.60822 -571.53234 275.40830
n-local -801.94392 -794.13869 -777.92581 -8.95617 -1.10240 -2.17555
augment 337.18662 330.60621 328.82190 -0.46625 0.30501 2.71225
Kinetic 10564.24308 10458.64477 10428.10756 -9.40519 3.63162 41.05783
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.0332758 -24.9404855 -41.3404658 6.8929552 0.6451326 0.9858428
in kB -10.8275911 -17.9631761 -29.7751247 4.9645933 0.4646513 0.7100450
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.416E-03 0.448E-03 0.941E-04
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0.745E+01 0.609E+02 -.124E+03 -.116E+02 -.766E+02 0.110E+03 0.530E+01 0.154E+02 0.122E+02 -.430E-03 -.234E-03 -.134E-02
0.559E+01 -.824E+02 0.643E+03 -.841E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.603E-03 -.280E-03 0.747E-03
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0.220E+02 0.222E+03 -.892E+03 -.284E+02 -.245E+03 0.907E+03 0.639E+01 0.239E+02 -.148E+02 0.153E-03 0.166E-03 -.322E-03
-.145E+02 -.618E+02 0.290E+03 0.179E+02 0.781E+02 -.299E+03 -.339E+01 -.163E+02 0.894E+01 -.161E-04 0.136E-03 -.842E-03
0.809E+02 0.121E+03 -.992E+03 -.934E+02 -.124E+03 0.102E+04 0.124E+02 0.316E+01 -.290E+02 0.146E-03 0.539E-04 0.577E-04
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0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.251E-03 -.345E-03 0.554E-03
0.871E+01 0.302E+01 -.491E+03 -.957E+01 -.176E+02 0.480E+03 0.847E+00 0.146E+02 0.108E+02 -.533E-03 0.351E-03 -.128E-02
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0.441E+01 0.491E+02 0.702E+03 -.448E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 0.281E-03 -.173E-04 0.692E-03
0.473E+02 0.640E+02 -.179E+03 -.611E+02 -.772E+02 0.164E+03 0.130E+02 0.135E+02 0.175E+02 -.520E-03 0.279E-03 -.158E-02
0.126E+01 -.920E+02 0.655E+03 -.343E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 -.574E-03 0.289E-03 0.849E-03
0.276E+02 0.172E+02 -.389E+03 -.379E+02 -.106E+02 0.401E+03 0.103E+02 -.653E+01 -.122E+02 -.773E-04 0.367E-03 -.149E-02
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0.864E+02 -.114E+03 -.650E+03 -.106E+03 0.114E+03 0.631E+03 0.197E+02 -.379E+00 0.193E+02 0.106E-02 -.619E-03 -.208E-03
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0.251E+02 -.123E+03 -.864E+03 0.224E+01 0.101E+03 0.865E+03 -.274E+02 0.220E+02 -.130E+01 -.292E-03 -.332E-03 0.891E-03
0.863E+02 0.910E+02 -.919E+03 -.963E+02 -.942E+02 0.933E+03 0.101E+02 0.318E+01 -.137E+02 0.330E-03 -.101E-02 0.779E-03
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0.748E+02 -.145E+03 -.682E+03 -.864E+02 0.168E+03 0.655E+03 0.115E+02 -.224E+02 0.267E+02 -.722E-03 0.341E-03 -.404E-03
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0.150E+03 -.138E+03 -.850E+03 -.180E+03 0.159E+03 0.833E+03 0.300E+02 -.214E+02 0.171E+02 0.259E-03 -.814E-03 0.170E-02
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.986E-05 -.190E-03 0.199E-03
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.575E-04 0.550E-04 0.409E-04
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.310E-04 0.998E-04 0.212E-03
-.408E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.564E-04 -.246E-04 0.283E-03
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.175E-03 -.348E-03 0.274E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.157E-04 0.347E-04 0.181E-03
-.273E+02 0.400E+02 -.282E+02 0.325E+02 -.434E+02 0.236E+02 -.525E+01 0.337E+01 0.463E+01 0.851E-04 -.838E-04 -.247E-03
0.451E+02 0.544E+02 -.941E+02 -.509E+02 -.590E+02 0.907E+02 0.574E+01 0.464E+01 0.342E+01 -.215E-04 0.166E-03 -.802E-04
0.493E+02 -.743E+02 -.146E+03 -.543E+02 0.808E+02 0.145E+03 0.506E+01 -.652E+01 0.545E+00 0.106E-04 0.954E-04 0.951E-05
-.258E+02 0.743E+02 -.160E+03 0.280E+02 -.821E+02 0.160E+03 -.220E+01 0.780E+01 -.289E+00 -.582E-04 -.669E-04 0.816E-04
0.242E+02 -.569E+01 -.193E+03 -.286E+02 0.323E+01 0.199E+03 0.438E+01 0.247E+01 -.633E+01 -.456E-03 -.249E-03 0.516E-03
-.756E+02 -.541E+02 -.163E+03 0.817E+02 0.596E+02 0.164E+03 -.606E+01 -.553E+01 -.127E+01 -.387E-04 -.205E-03 0.161E-03
-.548E+01 -.339E+01 -.196E+03 0.747E+01 0.249E+01 0.204E+03 -.201E+01 0.905E+00 -.789E+01 -.185E-04 -.101E-03 0.791E-04
0.351E+02 -.777E+02 -.202E+03 -.371E+02 0.829E+02 0.208E+03 0.209E+01 -.527E+01 -.612E+01 -.107E-03 0.406E-03 0.635E-03
-----------------------------------------------------------------------------------------------
-.927E+02 -.846E+02 0.495E+02 0.362E-12 -.199E-12 -.341E-12 0.927E+02 0.846E+02 -.494E+02 0.140E-02 -.639E-02 -.297E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.031134 0.038411 0.018591
3.58065 1.22216 7.20237 -0.057421 -0.052371 0.027288
2.96440 0.87545 14.27876 -0.015104 0.014166 0.054962
0.91763 3.88766 3.51309 -0.025298 -0.007330 0.093180
0.84938 3.73618 10.84339 -0.167519 0.291458 -0.587077
3.36384 3.62790 5.36278 0.018710 0.007759 0.074811
3.32069 3.42504 12.59092 0.031614 0.029318 -0.077459
1.19462 6.16473 8.95528 -0.034604 -0.139435 0.106833
3.63807 6.09720 7.19090 0.024126 0.018125 0.110029
3.08837 5.83326 14.39021 -0.017453 0.064590 -0.150309
1.04515 8.74535 3.44062 0.020890 -0.006229 0.100304
0.79931 8.55019 10.86674 0.251981 -0.074387 -0.040883
3.44327 8.50887 5.35962 -0.006431 -0.042159 0.105917
3.30606 8.20246 12.61905 0.011244 -0.070047 -0.007519
6.02722 1.70194 9.06670 0.054954 -0.086037 -0.219341
8.41137 0.97806 7.22696 0.066953 0.003137 0.009467
7.91115 1.19538 14.45339 -0.031464 0.047551 0.026547
5.75312 3.60997 3.48643 0.012316 0.016157 0.093209
5.78579 4.15253 10.80634 -0.201878 0.872225 -0.307755
8.19149 3.40094 5.38287 0.024455 0.006330 0.092876
8.10273 3.44894 12.56140 0.017223 0.015887 0.041672
6.09912 6.62892 9.02959 -0.064197 -0.061426 0.125307
8.47371 5.90592 7.15372 -0.007224 0.034092 0.086202
7.93194 6.40958 15.30759 0.093614 0.030368 -0.001086
5.82431 8.48726 3.46446 -0.002520 0.014785 0.093496
5.68854 9.02657 10.85883 0.361408 -0.655078 0.541450
8.28989 8.29991 5.31138 0.006784 -0.007982 0.133979
8.13027 8.34761 12.77431 -0.021575 -0.072509 0.074844
9.39469 3.78881 15.24082 -0.026904 0.082424 -0.032583
5.29540 2.13245 15.30783 0.035709 -0.043090 -0.011064
6.09353 4.71386 16.91776 -0.100903 -0.030792 -0.113820
0.63546 0.18203 2.42785 -0.013056 -0.007230 -0.033196
0.73207 0.31376 10.27931 -0.120653 0.006541 -0.079118
2.87554 2.37976 6.29488 -0.006375 0.043270 -0.023513
2.99273 1.84893 12.95932 -0.031888 -0.071829 -0.001282
1.44258 2.65182 2.52740 0.007162 0.005229 -0.043980
1.45982 2.72874 9.72879 -0.025759 -0.078742 -0.032984
4.01271 4.80434 6.28263 0.007303 -0.110855 -0.061281
3.44640 4.31505 13.95355 -0.020941 -0.018179 -0.003602
4.47080 3.04400 4.31939 0.059532 -0.023270 -0.054574
4.30768 3.68722 11.26732 -0.528449 -0.651880 1.390451
2.10813 4.27747 4.56105 -0.071867 0.018695 -0.058655
1.86518 3.95708 12.05751 -0.011365 0.000448 -0.004439
2.54297 0.71836 8.35384 0.040440 -0.001311 -0.025660
1.46885 0.73582 14.92039 0.013543 0.000495 -0.016736
0.07447 1.44374 7.88135 -0.019756 0.026126 -0.039751
8.72763 2.26204 15.41163 -0.018653 -0.054415 -0.002779
0.43282 5.10407 2.57692 0.003425 -0.001351 -0.021461
0.62879 5.16990 10.11027 -0.212466 0.096251 -0.307426
2.94232 7.26556 6.29074 -0.023367 0.084574 -0.069938
3.64248 6.71100 13.12295 -0.075480 -0.027687 -0.013513
1.55355 7.46494 2.50534 0.000935 -0.013642 -0.035904
1.34154 7.61766 9.66182 -0.034149 0.085133 0.051868
4.04763 9.70253 6.29233 0.017296 -0.063889 -0.046066
3.62502 9.19748 13.86578 0.005696 0.043327 0.025704
4.58206 7.92083 4.35471 0.065833 0.006991 -0.046784
4.22387 8.51366 11.33720 0.438260 0.295332 -0.551251
2.21342 9.14452 4.50882 -0.071355 0.020301 -0.059241
1.75903 8.45666 12.18037 -0.067451 0.045323 -0.031703
2.63791 5.65983 8.40368 0.021438 0.019936 -0.054233
0.21787 6.29261 7.66720 0.003993 0.043425 -0.052520
9.07978 5.30952 15.86902 0.031195 0.064439 -0.002162
5.37499 9.65934 2.45523 0.032398 -0.019838 -0.030545
5.54627 0.81586 10.35004 0.084619 -0.050029 0.242053
7.90330 1.93310 6.01566 -0.023219 0.065721 -0.032823
7.60858 1.95382 13.02486 -0.003319 0.000515 0.017704
6.27660 2.34148 2.54339 -0.003063 -0.009419 -0.037176
6.35765 3.19769 9.61702 0.058681 -0.048741 0.191878
8.50401 4.36893 6.64983 -0.003148 -0.109933 -0.089153
8.91010 4.19450 13.73546 -0.011911 -0.015396 -0.019263
9.43985 3.24281 4.36181 0.097236 -0.018034 -0.077948
9.16057 3.21527 11.41894 1.149860 -0.286975 -1.787675
6.91752 3.98328 4.56456 -0.073447 0.020875 -0.055894
6.81705 4.26191 12.05970 0.004163 0.007631 -0.000202
7.33201 0.98390 8.43668 -0.099398 0.030658 0.061875
6.50452 0.96812 15.28048 -0.038899 0.018937 0.001019
4.89063 1.84584 7.92346 0.036718 0.015667 0.048942
3.84385 1.43955 15.54505 -0.035933 0.011670 -0.046896
5.33828 4.79881 2.48351 0.016318 0.009828 -0.050492
5.66636 5.67604 10.26968 -0.176572 0.024910 -0.317314
7.98832 6.81285 5.89714 -0.019022 0.074209 -0.068458
8.01707 7.00677 13.75279 -0.020209 0.053869 0.007436
6.31671 7.20436 2.52549 0.008175 -0.000513 -0.032176
6.25662 8.12866 9.63391 -0.010635 0.115298 -0.055446
8.60621 9.23844 6.60336 0.005608 -0.078294 -0.065205
8.61482 9.53813 13.91032 -0.010427 -0.000804 0.003387
9.53717 8.16664 4.29089 0.095728 -0.003795 -0.076043
9.06503 8.10797 11.39279 -0.877812 0.210229 1.892850
7.01990 8.89665 4.49628 -0.083151 0.053154 -0.079267
6.69480 8.85554 12.17179 -0.011906 0.017010 -0.010638
7.50172 6.09504 8.43550 0.004495 -0.017338 -0.030741
6.54383 5.58667 15.58457 -0.006917 -0.028103 -0.002193
5.00684 6.67406 7.83667 -0.033318 0.014796 -0.084597
3.89058 6.02550 15.78469 -0.025915 0.158483 0.197667
5.45957 3.29213 16.41094 0.098708 0.037065 0.076477
5.30087 2.70909 13.76202 -0.003561 -0.008485 0.023784
8.11300 7.63217 16.38960 0.014947 0.019573 -0.014697
1.17711 3.56111 15.73826 0.031863 0.028122 -0.001960
1.54168 6.33952 14.56382 -0.050475 0.005614 -0.034249
7.38847 4.23379 17.82204 0.141249 -0.055005 0.066340
5.11136 5.56121 17.93786 0.061694 -0.052794 0.237906
0.94317 1.12583 2.52410 -0.000742 -0.005364 0.006094
1.88421 2.93589 1.71068 0.006969 -0.012185 0.020439
0.87289 5.99837 2.57787 -0.000394 -0.008145 0.011606
1.98471 7.71363 1.67129 0.001222 -0.009592 0.035233
5.71013 0.85173 2.54231 0.001272 -0.014548 -0.011645
6.65283 2.60701 1.68821 0.002138 -0.006480 0.025946
5.71277 5.72099 2.54868 0.005652 -0.006682 0.009015
6.70632 7.45709 1.67235 0.008039 -0.011908 0.031678
5.97846 2.26855 13.19994 -0.023659 0.021231 0.019542
0.79254 0.17847 14.48645 -0.010568 -0.001798 -0.001780
7.50698 8.38729 16.29833 0.025528 0.011656 0.029785
1.42181 2.61182 15.75920 0.009186 -0.001278 0.000467
1.03279 6.02393 15.33722 -0.027353 0.004250 -0.008006
8.07969 4.90230 17.96005 0.056159 -0.030947 0.004020
5.37349 5.43583 18.86824 -0.014775 0.006982 -0.135811
3.62170 6.65210 16.47652 0.057744 -0.144999 -0.161183
-----------------------------------------------------------------------------------
total drift: -0.026510 -0.029252 0.026534
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5843160312 eV
energy without entropy= -846.7337675681 energy(sigma->0) = -846.63413321
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.502 2.117
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.147
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.474 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.994 0.509 2.134
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.974 0.508 2.102
14 0.629 1.003 0.531 2.163
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 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.933 0.457 2.007
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 0.598 0.887 0.428 1.913
29 0.622 0.951 0.469 2.043
30 0.625 0.972 0.492 2.090
31 0.622 0.953 0.472 2.046
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 2.997 0.006 4.240
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 1.238 3.003 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.237 2.960 0.006 4.203
48 1.239 2.973 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.990 0.006 4.236
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 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.008 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 2.950 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 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 2.997 0.007 4.246
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 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.951 0.007 4.199
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 2.961 0.004 4.194
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 2.948 0.005 4.187
87 1.229 3.008 0.004 4.242
88 1.238 2.957 0.006 4.200
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.240 2.968 0.006 4.214
93 1.230 3.008 0.005 4.243
94 1.241 2.976 0.010 4.227
95 1.229 3.001 0.005 4.234
96 1.247 2.976 0.011 4.234
97 1.244 2.953 0.011 4.208
98 1.247 2.956 0.011 4.214
99 1.245 2.958 0.010 4.213
100 1.245 2.956 0.011 4.211
101 1.248 2.946 0.011 4.205
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.155
115 0.153 0.006 0.000 0.159
116 0.154 0.006 0.000 0.160
117 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 108.15 239.31 16.12 363.57
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): 1087.282
User time (sec): 879.501
System time (sec): 207.781
Elapsed time (sec): 1088.003
Maximum memory used (kb): 950932.
Average memory used (kb): N/A
Minor page faults: 317323
Major page faults: 0
Voluntary context switches: 24461