iterations/neb0_image09_iter47_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 11:36:41
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.122 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.094 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.087 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.345 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.352 0.537- 39 1.63 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 1.63 51 1.63 99 1.64
11 0.107 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.082 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.353 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 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 1.58 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 0.650- 98 1.62 70 1.63 62 1.68 47 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 1.63 101 1.65 92 1.65 100 1.65
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 0.353 0.443 0.595- 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 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.065 0.531 0.432- 5 1.63 8 1.63
50 0.302 0.746 0.269- 9 1.63 13 1.63
51 0.373 0.689 0.560- 14 1.61 10 1.63
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 0.180 0.868 0.520- 12 1.63 14 1.63
60 0.271 0.581 0.359- 8 1.63 9 1.63
61 0.022 0.646 0.327- 23 1.62 8 1.62
62 0.932 0.545 0.677- 29 1.68 24 1.69
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 1.58 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 0.667 0.100 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 1.65
93 0.514 0.685 0.335- 22 1.62 9 1.62
94 0.399 0.619 0.674- 117 0.96 10 1.63
95 0.561 0.338 0.701- 30 1.61 31 1.63
96 0.544 0.278 0.587- 110 0.98 30 1.65
97 0.833 0.784 0.700- 112 0.97 24 1.64
98 0.121 0.366 0.672- 113 0.98 29 1.62
99 0.158 0.651 0.622- 114 0.98 10 1.64
100 0.758 0.435 0.761- 115 0.97 31 1.65
101 0.525 0.570 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 0.613 0.233 0.563- 96 0.98
111 0.081 0.018 0.618- 45 0.98
112 0.771 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 0.682 0.703- 94 0.96
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
0.304122300 0.089905950 0.609565260
0.094170610 0.398967270 0.149954490
0.087166450 0.383421370 0.462845390
0.345209870 0.372309270 0.228907680
0.340823730 0.351524660 0.537312260
0.122596710 0.632648260 0.382252130
0.373353390 0.625718250 0.306940250
0.316640170 0.598766660 0.613972770
0.107257270 0.897481950 0.146861500
0.082028560 0.877453480 0.463842130
0.353361300 0.873213000 0.228773020
0.339300270 0.841670110 0.538592860
0.618536690 0.174659210 0.387007930
0.863207530 0.100372130 0.308479370
0.811653120 0.122900750 0.617028450
0.590407190 0.370469580 0.148816550
0.593760250 0.426149000 0.461263750
0.840642900 0.349017560 0.229765380
0.831586000 0.354043750 0.536230200
0.625915390 0.680285040 0.385423930
0.869604980 0.606088910 0.305353430
0.814210500 0.658002270 0.653482960
0.597713780 0.870995190 0.147878940
0.583780440 0.926341210 0.463504220
0.850740490 0.851769180 0.226713770
0.834211440 0.856566780 0.545365140
0.964001660 0.389080610 0.650499510
0.543386790 0.218923190 0.653385260
0.625180210 0.483700520 0.722086490
0.065213230 0.018680610 0.103631630
0.075127800 0.032199330 0.438767930
0.295099420 0.244220570 0.268693970
0.306894490 0.189545900 0.553121030
0.148043120 0.272139850 0.107880820
0.149812860 0.280033460 0.415268970
0.411799440 0.493039980 0.268171390
0.353455860 0.442827970 0.595474280
0.458811190 0.312386690 0.184371300
0.442070410 0.378397300 0.480940590
0.216344450 0.438970620 0.194686300
0.191361620 0.406129910 0.514651150
0.260968990 0.073721060 0.356579720
0.150623160 0.075519640 0.636886740
0.007642540 0.148162020 0.336411780
0.895648870 0.232026170 0.657870570
0.044417610 0.523799190 0.109994840
0.064529020 0.530555140 0.431552430
0.301952300 0.745619760 0.268517510
0.373284460 0.688610860 0.560020780
0.159431290 0.766081160 0.106939360
0.137674280 0.781753450 0.412410500
0.415383830 0.995711290 0.268585070
0.372091230 0.944108430 0.591850740
0.470228910 0.812866570 0.185878900
0.433470120 0.873705000 0.483923300
0.227150110 0.938446330 0.192456960
0.180267130 0.868071520 0.519903510
0.270712820 0.580833800 0.358707200
0.022359170 0.645771590 0.327271120
0.931882810 0.545053620 0.677421630
0.551602380 0.991279290 0.104800320
0.569179700 0.083726510 0.441786860
0.811067750 0.198382460 0.256775860
0.780740150 0.200571130 0.556006390
0.644129350 0.240292220 0.108563440
0.652446550 0.328159290 0.410498120
0.872714570 0.448356440 0.283845140
0.914391630 0.430410170 0.586251660
0.968753680 0.332790070 0.186181920
0.940093100 0.329963500 0.487412290
0.709902640 0.408779740 0.194836020
0.699583780 0.437416370 0.514748100
0.752439570 0.100971920 0.360115750
0.667332190 0.099748690 0.652317550
0.501895550 0.189427200 0.338209490
0.394267620 0.147887350 0.663500690
0.547834790 0.492472340 0.106007610
0.581503610 0.582496950 0.438356760
0.819792460 0.699161100 0.251716910
0.822503020 0.719252940 0.587085270
0.648245240 0.739339900 0.107799590
0.642078270 0.834194880 0.411219300
0.883202950 0.948084180 0.281861570
0.883794960 0.978841460 0.593825110
0.978741430 0.838092200 0.183154540
0.930289090 0.832071630 0.486296070
0.720409540 0.913009030 0.191921700
0.686942400 0.908840940 0.519516480
0.769855280 0.625497020 0.360065400
0.671624660 0.573300520 0.665338340
0.513820880 0.684917630 0.334504850
0.399144550 0.618766150 0.673772780
0.560617980 0.338104620 0.700614960
0.543887160 0.278077300 0.587443480
0.832852750 0.783514450 0.699574090
0.120823090 0.365667680 0.671753290
0.157898020 0.650548390 0.621565310
0.758454150 0.434657340 0.760824730
0.524505980 0.570277950 0.765793350
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
0.613374720 0.232854130 0.563473300
0.081253250 0.018255340 0.618334000
0.770542740 0.860863000 0.695789220
0.145944580 0.268212560 0.672684780
0.105844930 0.618308120 0.654674460
0.829259700 0.503318880 0.766677860
0.551453480 0.557978420 0.805218380
0.371781960 0.681709080 0.703060770
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
0.30412230 0.08990595 0.60956526
0.09417061 0.39896727 0.14995449
0.08716645 0.38342137 0.46284539
0.34520987 0.37230927 0.22890768
0.34082373 0.35152466 0.53731226
0.12259671 0.63264826 0.38225213
0.37335339 0.62571825 0.30694025
0.31664017 0.59876666 0.61397277
0.10725727 0.89748195 0.14686150
0.08202856 0.87745348 0.46384213
0.35336130 0.87321300 0.22877302
0.33930027 0.84167011 0.53859286
0.61853669 0.17465921 0.38700793
0.86320753 0.10037213 0.30847937
0.81165312 0.12290075 0.61702845
0.59040719 0.37046958 0.14881655
0.59376025 0.42614900 0.46126375
0.84064290 0.34901756 0.22976538
0.83158600 0.35404375 0.53623020
0.62591539 0.68028504 0.38542393
0.86960498 0.60608891 0.30535343
0.81421050 0.65800227 0.65348296
0.59771378 0.87099519 0.14787894
0.58378044 0.92634121 0.46350422
0.85074049 0.85176918 0.22671377
0.83421144 0.85656678 0.54536514
0.96400166 0.38908061 0.65049951
0.54338679 0.21892319 0.65338526
0.62518021 0.48370052 0.72208649
0.06521323 0.01868061 0.10363163
0.07512780 0.03219933 0.43876793
0.29509942 0.24422057 0.26869397
0.30689449 0.18954590 0.55312103
0.14804312 0.27213985 0.10788082
0.14981286 0.28003346 0.41526897
0.41179944 0.49303998 0.26817139
0.35345586 0.44282797 0.59547428
0.45881119 0.31238669 0.18437130
0.44207041 0.37839730 0.48094059
0.21634445 0.43897062 0.19468630
0.19136162 0.40612991 0.51465115
0.26096899 0.07372106 0.35657972
0.15062316 0.07551964 0.63688674
0.00764254 0.14816202 0.33641178
0.89564887 0.23202617 0.65787057
0.04441761 0.52379919 0.10999484
0.06452902 0.53055514 0.43155243
0.30195230 0.74561976 0.26851751
0.37328446 0.68861086 0.56002078
0.15943129 0.76608116 0.10693936
0.13767428 0.78175345 0.41241050
0.41538383 0.99571129 0.26858507
0.37209123 0.94410843 0.59185074
0.47022891 0.81286657 0.18587890
0.43347012 0.87370500 0.48392330
0.22715011 0.93844633 0.19245696
0.18026713 0.86807152 0.51990351
0.27071282 0.58083380 0.35870720
0.02235917 0.64577159 0.32727112
0.93188281 0.54505362 0.67742163
0.55160238 0.99127929 0.10480032
0.56917970 0.08372651 0.44178686
0.81106775 0.19838246 0.25677586
0.78074015 0.20057113 0.55600639
0.64412935 0.24029222 0.10856344
0.65244655 0.32815929 0.41049812
0.87271457 0.44835644 0.28384514
0.91439163 0.43041017 0.58625166
0.96875368 0.33279007 0.18618192
0.94009310 0.32996350 0.48741229
0.70990264 0.40877974 0.19483602
0.69958378 0.43741637 0.51474810
0.75243957 0.10097192 0.36011575
0.66733219 0.09974869 0.65231755
0.50189555 0.18942720 0.33820949
0.39426762 0.14788735 0.66350069
0.54783479 0.49247234 0.10600761
0.58150361 0.58249695 0.43835676
0.81979246 0.69916110 0.25171691
0.82250302 0.71925294 0.58708527
0.64824524 0.73933990 0.10779959
0.64207827 0.83419488 0.41121930
0.88320295 0.94808418 0.28186157
0.88379496 0.97884146 0.59382511
0.97874143 0.83809220 0.18315454
0.93028909 0.83207163 0.48629607
0.72040954 0.91300903 0.19192170
0.68694240 0.90884094 0.51951648
0.76985528 0.62549702 0.36006540
0.67162466 0.57330052 0.66533834
0.51382088 0.68491763 0.33450485
0.39914455 0.61876615 0.67377278
0.56061798 0.33810462 0.70061496
0.54388716 0.27807730 0.58744348
0.83285275 0.78351445 0.69957409
0.12082309 0.36566768 0.67175329
0.15789802 0.65054839 0.62156531
0.75845415 0.43465734 0.76082473
0.52450598 0.57027795 0.76579335
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
0.61337472 0.23285413 0.56347330
0.08125325 0.01825534 0.61833400
0.77054274 0.86086300 0.69578922
0.14594458 0.26821256 0.67268478
0.10584493 0.61830812 0.65467446
0.82925970 0.50331888 0.76667786
0.55145348 0.55797842 0.80521838
0.37178196 0.68170908 0.70306077
position of ions in cartesian coordinates (Angst):
1.18677437 1.28160999 9.04997222
3.58065319 1.22215551 7.20236557
2.96346501 0.87607235 14.28069985
0.91762856 3.88766475 3.51308581
0.84937778 3.73618052 10.84339369
3.36383544 3.62790067 5.36277588
3.32109549 3.42536877 12.58797969
1.19462157 6.16472709 8.95528058
3.63807491 6.09719886 7.19089796
3.08544314 5.83457394 14.38395758
1.04514916 8.74535132 3.44062423
0.79931254 8.55018749 10.86674499
3.44326558 8.50886690 5.35962111
3.30625041 8.20150289 12.61798117
6.02721944 1.70193523 9.06669794
8.41137040 0.97805815 7.22695597
7.90900773 1.19758424 14.45554508
5.75311659 3.60997414 3.48642651
5.78578988 4.15253222 10.80633953
8.19149342 3.40093879 5.38286980
8.10324009 3.44991559 12.56262953
6.09911985 6.62891512 9.02958850
8.47370920 5.90592429 7.15372244
7.93392766 6.41178468 15.30958967
5.82431434 8.48725585 3.46446049
5.68854342 9.02656518 10.85882854
8.28988757 8.29991146 5.31137766
8.12882322 8.34666081 12.77663998
9.39354066 3.79132597 15.23969436
5.29493477 2.13325762 15.30730079
6.09195602 4.71333265 16.91681122
0.63545858 0.18202984 2.42784867
0.73206932 0.31376058 10.27931466
2.87554318 2.37976338 6.29487635
2.99047812 1.84699590 12.95834249
1.44257954 2.65181778 2.52739733
1.45982445 2.72873564 9.72878854
4.01270552 4.80433934 6.28263351
3.44418701 4.31505744 13.95058088
4.47080305 3.04399587 4.31939182
4.30767554 3.68722438 11.26732224
2.10812955 4.27747019 4.56104834
1.86468886 3.95745980 12.05708245
2.54296535 0.71836160 8.35383557
1.46772027 0.73588754 14.92077874
0.07447136 1.44373813 7.88134753
8.72748920 2.26093725 15.41238120
0.43281941 5.10406692 2.57692391
0.62879142 5.16989906 10.11027223
2.94231984 7.26555754 6.29074230
3.63740323 6.71004458 13.11998763
1.55354951 7.46493997 2.50534111
1.34154224 7.61765578 9.66182122
4.04763296 9.70252944 6.29232507
3.62577601 9.19969466 13.86568974
4.58206097 7.92083198 4.35471139
4.22387156 8.51366111 11.33720022
2.21342336 9.14452134 4.50882007
1.75658060 8.45876667 12.18013306
2.63791235 5.65983041 8.40367750
0.21787491 6.29260502 7.66720307
9.08056430 5.31117689 15.87041717
5.37499010 9.65934261 2.45522836
5.54626913 0.81585791 10.35004118
7.90330370 1.93310217 6.01566268
7.60778186 1.95442927 13.02593978
6.27660251 2.34148429 2.54338953
6.35764797 3.19768913 9.61701860
8.50401004 4.36892863 6.64983311
8.91012465 4.19405443 13.73451629
9.43984586 3.24281293 4.36181044
9.16056800 3.21526993 11.41893916
6.91751849 3.98328060 4.56455593
6.81696822 4.26232508 12.05935377
7.33201195 0.98390270 8.43667655
6.50269841 0.97198315 15.28228682
4.89063085 1.84583925 7.92346370
3.84186985 1.44106166 15.54428185
5.33827750 4.79880807 2.48351236
5.66635726 5.67603668 10.26968190
7.98832006 6.81284949 5.89714322
8.01473263 7.00863081 13.75404584
6.31670906 7.20436457 2.52549430
6.25661613 8.12866185 9.63391417
8.60621217 9.23843564 6.60336267
8.61198090 9.53814442 13.91194465
9.53716969 8.16663859 4.29088595
9.06503459 8.10797223 11.39278871
7.01990109 8.89665215 4.49628017
6.69378657 8.85603695 12.17106585
7.50171620 6.09504312 8.43549697
6.54452561 5.58642372 15.58733372
5.00683508 6.67405656 7.83667258
3.88939222 6.02945537 15.78493308
5.46284099 3.29459961 16.41378309
5.29981053 2.70967420 13.76243787
8.11558371 7.63481553 16.38939792
1.17733885 3.56318289 15.73762112
1.53860883 6.33915169 14.56183318
7.39061994 4.23544021 17.82435831
5.11095411 5.55697083 17.94076155
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
5.97691955 2.26900516 13.20087216
0.79175767 0.17788587 14.48613109
7.50841503 8.38852455 16.30072719
1.42213069 2.61354901 15.75944377
1.03138687 6.02499218 15.33750375
8.08057188 4.90450023 17.96148357
5.37353917 5.43712028 18.86439854
3.62276239 6.64279142 16.47108274
--------------------------------------------------------------------------------------------------------
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 1357 (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) : 0.4237056E+04 (-0.2386397E+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 = 46156.91054403
-Hartree energ DENC = -76261.43457564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96808124
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01307501
eigenvalues EBANDS = -1931.46069482
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.05634623 eV
energy without entropy = 4237.04327123 energy(sigma->0) = 4237.05198790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4664871E+04 (-0.4564935E+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 = 46156.91054403
-Hartree energ DENC = -76261.43457564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96808124
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01060206
eigenvalues EBANDS = -6596.32921829
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.81465019 eV
energy without entropy = -427.82525225 energy(sigma->0) = -427.81818421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5151563E+03 (-0.5129884E+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 = 46156.91054403
-Hartree energ DENC = -76261.43457564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96808124
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18529605
eigenvalues EBANDS = -7111.66017637
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.97091428 eV
energy without entropy = -943.15621033 energy(sigma->0) = -943.03267963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1229441E+02 (-0.1224930E+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 = 46156.91054403
-Hartree energ DENC = -76261.43457564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96808124
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18928443
eigenvalues EBANDS = -7123.95857009
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.26531962 eV
energy without entropy = -955.45460405 energy(sigma->0) = -955.32841443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4040069E+00 (-0.4034759E+00)
number of electron 560.0000435 magnetization
augmentation part 51.8841613 magnetization
Broyden mixing:
rms(total) = 0.81267E+01 rms(broyden)= 0.81211E+01
rms(prec ) = 0.84392E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -76261.43457564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96808124
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18907690
eigenvalues EBANDS = -7124.36236947
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.66932653 eV
energy without entropy = -955.85840343 energy(sigma->0) = -955.73235216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080359E+03 (-0.4716124E+02)
number of electron 560.0000363 magnetization
augmentation part 42.2441684 magnetization
Broyden mixing:
rms(total) = 0.37634E+01 rms(broyden)= 0.37610E+01
rms(prec ) = 0.37969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -77584.71729731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.83957998
PAW double counting = 45913.32144618 -45516.69442605
entropy T*S EENTRO = 0.06503192
eigenvalues EBANDS = -5753.07545699
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.63340726 eV
energy without entropy = -847.69843918 energy(sigma->0) = -847.65508456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.5613926E+00 (-0.1466558E+01)
number of electron 560.0000361 magnetization
augmentation part 41.5613222 magnetization
Broyden mixing:
rms(total) = 0.14760E+01 rms(broyden)= 0.14757E+01
rms(prec ) = 0.15063E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
1.2837 1.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -77803.90415769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.99887029
PAW double counting = 65554.15690525 -65157.21288648
entropy T*S EENTRO = 0.10785323
eigenvalues EBANDS = -5544.84631427
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07201465 eV
energy without entropy = -847.17986788 energy(sigma->0) = -847.10796572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.3423478E+00 (-0.1786813E+00)
number of electron 560.0000365 magnetization
augmentation part 41.7773870 magnetization
Broyden mixing:
rms(total) = 0.60724E+00 rms(broyden)= 0.60715E+00
rms(prec ) = 0.62597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4997
1.0713 1.0713 2.3564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -77918.54922223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.03769432
PAW double counting = 75861.53892043 -75464.62579770
entropy T*S EENTRO = 0.04899799
eigenvalues EBANDS = -5433.80797466
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72966684 eV
energy without entropy = -846.77866483 energy(sigma->0) = -846.74599950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.8284925E-01 (-0.6954432E-01)
number of electron 560.0000365 magnetization
augmentation part 41.7065622 magnetization
Broyden mixing:
rms(total) = 0.15620E+00 rms(broyden)= 0.15584E+00
rms(prec ) = 0.17217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
2.4552 1.1208 1.1208 0.8097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -78039.50561657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.28482225
PAW double counting = 83026.88331283 -82630.52947712
entropy T*S EENTRO = 0.06273074
eigenvalues EBANDS = -5317.47030473
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64681759 eV
energy without entropy = -846.70954832 energy(sigma->0) = -846.66772783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) : 0.1206864E-01 (-0.1640263E-01)
number of electron 560.0000365 magnetization
augmentation part 41.6761693 magnetization
Broyden mixing:
rms(total) = 0.12222E+00 rms(broyden)= 0.12164E+00
rms(prec ) = 0.13752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2470
2.5007 1.2808 1.0620 0.8229 0.5685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -78063.46580540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13117577
PAW double counting = 83244.36154803 -82848.01858847
entropy T*S EENTRO = 0.07645221
eigenvalues EBANDS = -5294.34724612
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63474895 eV
energy without entropy = -846.71120117 energy(sigma->0) = -846.66023302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) : 0.3443135E-01 (-0.4640423E-02)
number of electron 560.0000365 magnetization
augmentation part 41.6688151 magnetization
Broyden mixing:
rms(total) = 0.80327E-01 rms(broyden)= 0.80027E-01
rms(prec ) = 0.10120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2414
2.4747 1.6900 0.9355 0.9355 0.8922 0.5203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -78078.36873411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39369393
PAW double counting = 83152.06915030 -82755.68639157
entropy T*S EENTRO = 0.11908499
eigenvalues EBANDS = -5279.75483616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60031760 eV
energy without entropy = -846.71940259 energy(sigma->0) = -846.64001260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3966
total energy-change (2. order) : 0.8201799E-02 (-0.1513221E-01)
number of electron 560.0000363 magnetization
augmentation part 41.6736493 magnetization
Broyden mixing:
rms(total) = 0.11190E+00 rms(broyden)= 0.11129E+00
rms(prec ) = 0.13106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1203
2.5379 1.4670 1.0515 1.0405 1.0405 0.4568 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -78087.00215036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47838922
PAW double counting = 82908.04208206 -82511.60786924
entropy T*S EENTRO = 0.13206619
eigenvalues EBANDS = -5271.26234869
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59211580 eV
energy without entropy = -846.72418199 energy(sigma->0) = -846.63613787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) : 0.1059413E-01 (-0.5805874E-02)
number of electron 560.0000364 magnetization
augmentation part 41.6737328 magnetization
Broyden mixing:
rms(total) = 0.55051E-01 rms(broyden)= 0.54277E-01
rms(prec ) = 0.69940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0831
2.5549 1.6961 1.0619 1.0619 1.0328 0.4950 0.4950 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -78096.86472910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57402575
PAW double counting = 82897.32519361 -82500.86778918
entropy T*S EENTRO = 0.13464485
eigenvalues EBANDS = -5261.51058263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58152167 eV
energy without entropy = -846.71616652 energy(sigma->0) = -846.62640329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.6059298E-02 (-0.2509339E-02)
number of electron 560.0000364 magnetization
augmentation part 41.6722064 magnetization
Broyden mixing:
rms(total) = 0.38129E-01 rms(broyden)= 0.37898E-01
rms(prec ) = 0.48573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0448
2.5689 1.6697 1.1420 1.1420 1.0589 0.5494 0.5494 0.4901 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -78105.38294699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66309225
PAW double counting = 82767.15934757 -82370.67120019
entropy T*S EENTRO = 0.13783691
eigenvalues EBANDS = -5253.10930695
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57546237 eV
energy without entropy = -846.71329928 energy(sigma->0) = -846.62140801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.2058439E-02 (-0.1390045E-02)
number of electron 560.0000364 magnetization
augmentation part 41.6715090 magnetization
Broyden mixing:
rms(total) = 0.23365E-01 rms(broyden)= 0.23232E-01
rms(prec ) = 0.33461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0929
2.5396 2.5396 1.0008 1.0008 1.0431 1.0431 0.5318 0.5318 0.4616 0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -78113.42879063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71329325
PAW double counting = 82698.04358351 -82301.53499767
entropy T*S EENTRO = 0.14068079
eigenvalues EBANDS = -5245.13488821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57340394 eV
energy without entropy = -846.71408472 energy(sigma->0) = -846.62029753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.1172409E-02 (-0.1555546E-02)
number of electron 560.0000363 magnetization
augmentation part 41.6707128 magnetization
Broyden mixing:
rms(total) = 0.48226E-01 rms(broyden)= 0.47974E-01
rms(prec ) = 0.63977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1114
2.5349 2.5349 1.2860 1.2860 1.0438 1.0438 0.8150 0.4946 0.4946 0.4604
0.2313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -78128.75918862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80739444
PAW double counting = 82490.71400174 -82094.15853444
entropy T*S EENTRO = 0.14508053
eigenvalues EBANDS = -5229.95104503
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57457634 eV
energy without entropy = -846.71965688 energy(sigma->0) = -846.62293652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.2416294E-02 (-0.1859255E-02)
number of electron 560.0000364 magnetization
augmentation part 41.6705388 magnetization
Broyden mixing:
rms(total) = 0.16565E-01 rms(broyden)= 0.16185E-01
rms(prec ) = 0.21818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1137
2.7027 2.5130 1.3692 1.3692 1.0623 1.0623 0.8187 0.8187 0.5088 0.5088
0.3990 0.2313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -78137.17448176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83609423
PAW double counting = 82496.16629508 -82099.60224196
entropy T*S EENTRO = 0.14464845
eigenvalues EBANDS = -5221.57018912
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57216005 eV
energy without entropy = -846.71680850 energy(sigma->0) = -846.62037620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.2455773E-02 (-0.3868726E-03)
number of electron 560.0000364 magnetization
augmentation part 41.6705304 magnetization
Broyden mixing:
rms(total) = 0.13251E-01 rms(broyden)= 0.13143E-01
rms(prec ) = 0.17634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0870
2.8802 2.5115 1.2596 1.2596 1.1671 1.1671 0.8330 0.7159 0.7159 0.4855
0.4855 0.4187 0.2313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -78146.51375533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86855596
PAW double counting = 82498.11720421 -82101.54573898
entropy T*S EENTRO = 0.14692169
eigenvalues EBANDS = -5212.27551841
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57461582 eV
energy without entropy = -846.72153752 energy(sigma->0) = -846.62358972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1809305E-02 (-0.2213003E-03)
number of electron 560.0000364 magnetization
augmentation part 41.6707405 magnetization
Broyden mixing:
rms(total) = 0.84337E-02 rms(broyden)= 0.83772E-02
rms(prec ) = 0.11546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1527
3.3795 2.5620 1.5193 1.5193 1.2812 1.1330 0.8307 0.8307 0.7321 0.7321
0.4884 0.4884 0.4102 0.2313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -78151.32387192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88498164
PAW double counting = 82498.45138567 -82101.87707194
entropy T*S EENTRO = 0.14804435
eigenvalues EBANDS = -5207.48760796
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.57642513 eV
energy without entropy = -846.72446948 energy(sigma->0) = -846.62577325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3976057E-02 (-0.2102679E-03)
number of electron 560.0000363 magnetization
augmentation part 41.6702887 magnetization
Broyden mixing:
rms(total) = 0.16487E-01 rms(broyden)= 0.16428E-01
rms(prec ) = 0.21241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1872
3.9950 2.5862 1.9451 1.2631 1.2631 1.0911 0.9752 0.9752 0.7232 0.7232
0.6438 0.4932 0.4932 0.4056 0.2313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -78158.77387010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90660370
PAW double counting = 82507.05304112 -82110.47711566
entropy T*S EENTRO = 0.14860865
eigenvalues EBANDS = -5200.06538393
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58040119 eV
energy without entropy = -846.72900984 energy(sigma->0) = -846.62993740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.1318368E-02 (-0.9362889E-04)
number of electron 560.0000363 magnetization
augmentation part 41.6700639 magnetization
Broyden mixing:
rms(total) = 0.63519E-02 rms(broyden)= 0.62926E-02
rms(prec ) = 0.76771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2079
4.2964 2.5839 2.2130 1.2253 1.2253 1.1173 1.1173 1.1236 0.7419 0.7419
0.7965 0.4953 0.4953 0.5185 0.4042 0.2313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -78161.82427408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91068842
PAW double counting = 82526.41219259 -82129.83851271
entropy T*S EENTRO = 0.14855450
eigenvalues EBANDS = -5197.01808329
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58171955 eV
energy without entropy = -846.73027405 energy(sigma->0) = -846.63123772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1274894E-02 (-0.3964034E-04)
number of electron 560.0000364 magnetization
augmentation part 41.6699376 magnetization
Broyden mixing:
rms(total) = 0.35741E-02 rms(broyden)= 0.35288E-02
rms(prec ) = 0.43230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2423
4.7871 2.6674 2.2651 1.4821 1.2335 1.2335 1.0962 1.0962 0.7711 0.7711
0.7803 0.7803 0.4932 0.4932 0.5314 0.4056 0.2313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -78163.71274926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91375204
PAW double counting = 82540.75800375 -82144.18711941
entropy T*S EENTRO = 0.14864724
eigenvalues EBANDS = -5195.13124384
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58299445 eV
energy without entropy = -846.73164169 energy(sigma->0) = -846.63254353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1080913E-02 (-0.1656630E-04)
number of electron 560.0000363 magnetization
augmentation part 41.6696270 magnetization
Broyden mixing:
rms(total) = 0.33651E-02 rms(broyden)= 0.33483E-02
rms(prec ) = 0.44717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
5.6574 2.6298 2.5717 1.3523 1.3523 1.2130 1.0475 1.0475 1.0560 0.7557
0.7557 0.8401 0.8401 0.4927 0.4927 0.5051 0.4058 0.2313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -78165.29814883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91525379
PAW double counting = 82548.34668511 -82151.77836557
entropy T*S EENTRO = 0.14882103
eigenvalues EBANDS = -5193.54603591
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58407536 eV
energy without entropy = -846.73289639 energy(sigma->0) = -846.63368237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.5908982E-03 (-0.1121143E-04)
number of electron 560.0000364 magnetization
augmentation part 41.6696389 magnetization
Broyden mixing:
rms(total) = 0.16156E-02 rms(broyden)= 0.15834E-02
rms(prec ) = 0.19410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3237
6.1918 2.7340 2.5651 1.5949 1.5949 1.2031 1.2031 1.1050 1.1050 0.7503
0.7503 0.7644 0.7644 0.7003 0.4925 0.4925 0.2313 0.4060 0.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -78166.18896160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91557679
PAW double counting = 82553.45118160 -82156.88371255
entropy T*S EENTRO = 0.14854652
eigenvalues EBANDS = -5192.65501206
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58466626 eV
energy without entropy = -846.73321278 energy(sigma->0) = -846.63418177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.3436189E-03 (-0.4298421E-05)
number of electron 560.0000364 magnetization
augmentation part 41.6697469 magnetization
Broyden mixing:
rms(total) = 0.11174E-02 rms(broyden)= 0.11111E-02
rms(prec ) = 0.13448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3704
6.9262 2.7157 2.5194 2.4607 1.2942 1.2942 1.2812 1.0758 1.0758 0.9020
0.9020 0.7488 0.7488 0.6703 0.6703 0.4925 0.4925 0.2313 0.4060 0.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -78166.72226413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91534511
PAW double counting = 82552.00451103 -82155.43698143
entropy T*S EENTRO = 0.14861055
eigenvalues EBANDS = -5192.12194603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58500988 eV
energy without entropy = -846.73362043 energy(sigma->0) = -846.63454673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1979564E-03 (-0.1364802E-05)
number of electron 560.0000364 magnetization
augmentation part 41.6697320 magnetization
Broyden mixing:
rms(total) = 0.53764E-03 rms(broyden)= 0.53393E-03
rms(prec ) = 0.65498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4050
7.4542 3.1366 2.4777 2.4777 1.3485 1.3485 1.1303 1.1303 1.1039 1.1039
0.7500 0.7500 0.9296 0.7862 0.7862 0.6697 0.2313 0.4925 0.4925 0.4061
0.4988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -78166.91607286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91531703
PAW double counting = 82550.21192187 -82153.64439231
entropy T*S EENTRO = 0.14850743
eigenvalues EBANDS = -5191.92820403
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58520783 eV
energy without entropy = -846.73371527 energy(sigma->0) = -846.63471031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.9077612E-04 (-0.9418875E-06)
number of electron 560.0000364 magnetization
augmentation part 41.6696757 magnetization
Broyden mixing:
rms(total) = 0.43046E-03 rms(broyden)= 0.42825E-03
rms(prec ) = 0.52220E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4177
7.6349 3.2781 2.5440 2.1514 2.1514 1.2777 1.2777 0.9839 0.9839 1.0623
1.0623 0.7490 0.7490 0.8416 0.8416 0.7395 0.7395 0.2313 0.4925 0.4925
0.4061 0.4989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -78167.00104248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91526684
PAW double counting = 82550.21286283 -82153.64535421
entropy T*S EENTRO = 0.14845092
eigenvalues EBANDS = -5191.84319753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58529861 eV
energy without entropy = -846.73374953 energy(sigma->0) = -846.63478225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3177809E-04 (-0.5289640E-06)
number of electron 560.0000364 magnetization
augmentation part 41.6696938 magnetization
Broyden mixing:
rms(total) = 0.45826E-03 rms(broyden)= 0.45729E-03
rms(prec ) = 0.58697E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4044
7.6103 3.3286 2.4702 2.3813 2.3813 1.3386 1.3386 0.9708 0.9708 1.0418
1.0418 0.7484 0.7484 0.7834 0.7834 0.8417 0.2313 0.7690 0.4925 0.4925
0.6333 0.4061 0.4981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -78167.01138799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91522916
PAW double counting = 82550.26869944 -82153.70099835
entropy T*S EENTRO = 0.14843679
eigenvalues EBANDS = -5191.83302446
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58533039 eV
energy without entropy = -846.73376717 energy(sigma->0) = -846.63480932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1249675E-04 (-0.1604154E-06)
number of electron 560.0000364 magnetization
augmentation part 41.6697057 magnetization
Broyden mixing:
rms(total) = 0.32716E-03 rms(broyden)= 0.32679E-03
rms(prec ) = 0.40018E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4558
7.9052 3.8163 2.5687 2.4668 2.4668 1.3462 1.3462 1.1145 1.1145 1.0309
1.0309 1.0536 1.0536 0.7474 0.7474 0.8468 0.7567 0.7567 0.2313 0.4925
0.4925 0.6493 0.4061 0.4985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -78166.99739149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91512190
PAW double counting = 82550.13330600 -82153.56555473
entropy T*S EENTRO = 0.14843061
eigenvalues EBANDS = -5191.84697020
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58534288 eV
energy without entropy = -846.73377350 energy(sigma->0) = -846.63481975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1033158E-04 (-0.1168955E-06)
number of electron 560.0000364 magnetization
augmentation part 41.6697107 magnetization
Broyden mixing:
rms(total) = 0.17435E-03 rms(broyden)= 0.17119E-03
rms(prec ) = 0.20815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4773
8.0286 4.2622 2.7951 2.6067 2.3817 1.2785 1.2785 1.2886 1.0482 1.0482
1.1662 1.1662 0.7469 0.7469 0.9873 0.9873 0.2313 0.7925 0.7925 0.4925
0.4925 0.7204 0.6899 0.4061 0.4986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -78166.99977708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91523045
PAW double counting = 82550.02790448 -82153.46020071
entropy T*S EENTRO = 0.14840813
eigenvalues EBANDS = -5191.84463351
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58535322 eV
energy without entropy = -846.73376134 energy(sigma->0) = -846.63482259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3498761E-05 (-0.8063921E-07)
number of electron 560.0000364 magnetization
augmentation part 41.6697107 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46156.91054403
-Hartree energ DENC = -78166.98730619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91520027
PAW double counting = 82549.92781713 -82153.36012295
entropy T*S EENTRO = 0.14837885
eigenvalues EBANDS = -5191.85703884
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58535672 eV
energy without entropy = -846.73373556 energy(sigma->0) = -846.63481633
--------------------------------------------------------------------------------------------------------
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 -90.0939 2 -90.1109 3 -90.1359 4 -89.9195 5 -89.9685
6 -90.1055 7 -90.2730 8 -90.0445 9 -90.0662 10 -89.6324
11 -89.9190 12 -90.2190 13 -90.1033 14 -90.0252 15 -90.2195
16 -90.0705 17 -90.9559 18 -89.9233 19 -90.1890 20 -90.0735
21 -90.2523 22 -90.0157 23 -89.9976 24 -90.5436 25 -89.9242
26 -90.3389 27 -90.0845 28 -91.0737 29 -90.6434 30 -90.4108
31 -90.1027 32 -75.4736 33 -76.0890 34 -75.9857 35 -76.0137
36 -76.4678 37 -75.9425 38 -75.9809 39 -75.6634 40 -75.9861
41 -76.1346 42 -76.0073 43 -75.7413 44 -75.9713 45 -76.2488
46 -75.9445 47 -76.4894 48 -75.4559 49 -75.9354 50 -75.9409
51 -75.8631 52 -76.4545 53 -76.0559 54 -75.9977 55 -76.1103
56 -75.9936 57 -76.1023 58 -76.0034 59 -76.1532 60 -75.9403
61 -75.9090 62 -76.3377 63 -75.4621 64 -76.2604 65 -75.9469
66 -76.7004 67 -76.5008 68 -76.2030 69 -75.9478 70 -76.4004
71 -76.0060 72 -76.1865 73 -75.9994 74 -76.3434 75 -76.0130
76 -76.5117 77 -76.0636 78 -76.1974 79 -75.4600 80 -75.8837
81 -75.9281 82 -76.3885 83 -76.5054 84 -75.9926 85 -75.9764
86 -76.7243 87 -76.0156 88 -76.3219 89 -76.0118 90 -76.2431
91 -75.9500 92 -76.0108 93 -75.9640 94 -75.7591 95 -76.2478
96 -76.2038 97 -76.1500 98 -76.1315 99 -75.7493 100 -75.7941
101 -75.9342 102 -38.9532 103 -40.6987 104 -38.9663 105 -40.6775
106 -38.9354 107 -40.7259 108 -38.9536 109 -40.7317 110 -40.2012
111 -40.2228 112 -40.4174 113 -39.9862 114 -39.7779 115 -40.1277
116 -40.3060 117 -40.1696
E-fermi : -2.3039 XC(G=0): -6.1298 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.6832 2.00000
3 -21.6243 2.00000
4 -21.5252 2.00000
5 -21.4987 2.00000
6 -21.3817 2.00000
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238 -3.4020 2.00000
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240 -3.3649 2.00000
241 -3.3581 2.00000
242 -3.3159 2.00000
243 -3.2930 2.00000
244 -3.2754 2.00000
245 -3.2452 2.00000
246 -3.2107 2.00000
247 -3.1889 2.00000
248 -3.1666 2.00000
249 -3.1556 2.00000
250 -3.1492 2.00000
251 -3.1210 2.00000
252 -3.1037 2.00000
253 -3.0782 2.00000
254 -3.0511 2.00000
255 -3.0251 2.00000
256 -3.0050 2.00001
257 -2.9945 2.00001
258 -2.9609 2.00003
259 -2.9574 2.00004
260 -2.9413 2.00006
261 -2.9329 2.00008
262 -2.9011 2.00020
263 -2.8810 2.00035
264 -2.8594 2.00061
265 -2.8502 2.00077
266 -2.8027 2.00238
267 -2.7539 2.00658
268 -2.7401 2.00853
269 -2.6947 2.01851
270 -2.6677 2.02743
271 -2.6581 2.03115
272 -2.6049 2.05485
273 -2.5500 2.07091
274 -2.5428 2.07062
275 -2.5039 2.05029
276 -2.4897 2.03219
277 -2.4554 1.95674
278 -2.4285 1.86006
279 -2.4037 1.73920
280 -2.3942 1.68424
281 2.7026 -0.00000
282 3.1119 0.00000
283 3.6604 0.00000
284 4.0628 0.00000
285 4.3677 0.00000
286 4.3864 0.00000
287 4.4792 0.00000
288 4.5868 0.00000
289 4.6688 0.00000
290 4.8558 0.00000
291 4.9920 0.00000
292 5.0857 0.00000
293 5.1110 0.00000
294 5.2643 0.00000
295 5.2982 0.00000
296 5.3534 0.00000
297 5.3958 0.00000
298 5.4523 0.00000
299 5.5144 0.00000
300 5.5626 0.00000
301 5.5800 0.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57546.43091 57689.39217-69079.10159 24.40214 287.32805 -217.73740
Hartree 67681.35126 67416.41638-56930.74533 34.18281 281.33057 -101.52633
E(xc) -2611.37533 -2609.27751 -2611.06592 0.88659 -0.08896 -0.49888
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n-local -802.32288 -794.33897 -778.15435 -8.81130 -1.21239 -2.26418
augment 337.23725 330.65624 328.82224 -0.48011 0.28791 2.72340
Kinetic 10564.69286 10459.25158 10428.15283 -9.68779 3.43238 41.19706
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.2019743 -24.5902566 -40.7320552 6.7805178 0.6786092 0.8445077
in kB -10.9490948 -17.7109267 -29.3369221 4.8836113 0.4887626 0.6082496
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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0.356E+02 -.783E+02 -.204E+03 -.379E+02 0.841E+02 0.210E+03 0.221E+01 -.549E+01 -.644E+01 -.634E-04 0.241E-03 0.394E-03
-----------------------------------------------------------------------------------------------
-.920E+02 -.845E+02 0.486E+02 0.114E-12 -.767E-12 -.171E-11 0.919E+02 0.845E+02 -.486E+02 0.115E-02 -.316E-02 -.530E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.18677 1.28161 9.04997 -0.036213 0.032052 0.023593
3.58065 1.22216 7.20237 -0.060526 -0.053427 0.026768
2.96347 0.87607 14.28070 -0.047164 0.005703 -0.039477
0.91763 3.88766 3.51309 -0.025870 -0.007829 0.092427
0.84938 3.73618 10.84339 -0.182492 0.286408 -0.607730
3.36384 3.62790 5.36278 0.018007 0.007191 0.072313
3.32110 3.42537 12.58798 -0.035421 -0.063909 -0.000974
1.19462 6.16473 8.95528 -0.038569 -0.136006 0.105565
3.63807 6.09720 7.19090 0.020814 0.017057 0.107978
3.08544 5.83457 14.38396 0.030810 -0.006542 0.155282
1.04515 8.74535 3.44062 0.020263 -0.006571 0.099378
0.79931 8.55019 10.86674 0.211378 -0.063580 -0.064607
3.44327 8.50887 5.35962 -0.006627 -0.041467 0.103355
3.30625 8.20150 12.61798 -0.079063 0.086236 0.023827
6.02722 1.70194 9.06670 0.057100 -0.091473 -0.223889
8.41137 0.97806 7.22696 0.070631 0.003001 0.008481
7.90901 1.19758 14.45555 0.010380 -0.015241 -0.033606
5.75312 3.60997 3.48643 0.013054 0.016122 0.091827
5.78579 4.15253 10.80634 -0.187021 0.871479 -0.323895
8.19149 3.40094 5.38287 0.024870 0.006599 0.092838
8.10324 3.44992 12.56263 -0.033059 -0.042758 -0.059891
6.09912 6.62892 9.02959 -0.058541 -0.056757 0.116745
8.47371 5.90592 7.15372 -0.003786 0.033479 0.083958
7.93393 6.41178 15.30959 0.008761 -0.012025 -0.002330
5.82431 8.48726 3.46446 -0.001698 0.014790 0.092172
5.68854 9.02657 10.85883 0.362009 -0.647082 0.524055
8.28989 8.29991 5.31138 0.007093 -0.007363 0.133849
8.12882 8.34666 12.77664 -0.000954 0.002605 -0.024863
9.39354 3.79133 15.23969 0.034051 -0.007006 0.043726
5.29493 2.13326 15.30730 -0.024317 0.047859 0.088638
6.09196 4.71333 16.91681 0.033472 0.038130 0.040116
0.63546 0.18203 2.42785 -0.012933 -0.007411 -0.032872
0.73207 0.31376 10.27931 -0.120511 0.014020 -0.090576
2.87554 2.37976 6.29488 -0.005835 0.043177 -0.022960
2.99048 1.84700 12.95834 -0.004781 0.007993 -0.008647
1.44258 2.65182 2.52740 0.007200 0.005357 -0.043625
1.45982 2.72874 9.72879 -0.024409 -0.076317 -0.032452
4.01271 4.80434 6.28263 0.007977 -0.109822 -0.060010
3.44419 4.31506 13.95058 -0.004644 0.021987 0.021512
4.47080 3.04400 4.31939 0.058908 -0.023315 -0.053628
4.30768 3.68722 11.26732 -0.503965 -0.645936 1.351885
2.10813 4.27747 4.56105 -0.070997 0.018680 -0.057650
1.86469 3.95746 12.05708 -0.000086 0.003001 -0.004453
2.54297 0.71836 8.35384 0.043514 -0.000866 -0.027261
1.46772 0.73589 14.92078 -0.008134 -0.015464 -0.015770
0.07447 1.44374 7.88135 -0.020711 0.026960 -0.041137
8.72749 2.26094 15.41238 0.018334 0.039864 0.007979
0.43282 5.10407 2.57692 0.003468 -0.001452 -0.021145
0.62879 5.16990 10.11027 -0.213251 0.096946 -0.308550
2.94232 7.26556 6.29074 -0.022748 0.083821 -0.068760
3.63740 6.71004 13.11999 -0.018503 -0.006788 -0.079878
1.55355 7.46494 2.50534 0.000970 -0.013585 -0.035521
1.34154 7.61766 9.66182 -0.030054 0.081191 0.049891
4.04763 9.70253 6.29233 0.017829 -0.063758 -0.045374
3.62578 9.19969 13.86569 -0.001499 -0.050293 -0.029937
4.58206 7.92083 4.35471 0.065068 0.006768 -0.045675
4.22387 8.51366 11.33720 0.436573 0.286329 -0.560383
2.21342 9.14452 4.50882 -0.070575 0.020117 -0.058230
1.75658 8.45877 12.18013 0.055842 0.018737 0.031206
2.63791 5.65983 8.40368 0.023914 0.019309 -0.053860
0.21787 6.29261 7.66720 0.003727 0.042794 -0.052092
9.08056 5.31118 15.87042 0.028135 0.062000 -0.028953
5.37499 9.65934 2.45523 0.032184 -0.020120 -0.030180
5.54627 0.81586 10.35004 0.081437 -0.048740 0.241145
7.90330 1.93310 6.01566 -0.023775 0.065448 -0.032511
7.60778 1.95443 13.02594 -0.002488 0.023842 0.016855
6.27660 2.34148 2.54339 -0.003180 -0.009330 -0.036774
6.35765 3.19769 9.61702 0.054935 -0.044886 0.196719
8.50401 4.36893 6.64983 -0.003857 -0.109680 -0.088794
8.91012 4.19405 13.73452 0.013635 0.038251 0.034425
9.43985 3.24281 4.36181 0.097251 -0.018070 -0.077922
9.16057 3.21527 11.41894 1.126236 -0.283233 -1.762385
6.91752 3.98328 4.56456 -0.073672 0.020832 -0.055545
6.81697 4.26233 12.05935 0.020868 0.000420 0.018256
7.33201 0.98390 8.43668 -0.102517 0.031770 0.063910
6.50270 0.97198 15.28229 -0.023470 -0.026164 0.008899
4.89063 1.84584 7.92346 0.038024 0.016814 0.050594
3.84187 1.44106 15.54428 0.033786 0.059123 0.011629
5.33828 4.79881 2.48351 0.016183 0.009645 -0.049957
5.66636 5.67604 10.26968 -0.181704 0.021822 -0.312201
7.98832 6.81285 5.89714 -0.019557 0.073698 -0.067776
8.01473 7.00863 13.75405 -0.018032 -0.009072 0.046474
6.31671 7.20436 2.52549 0.008050 -0.000437 -0.031732
6.25662 8.12866 9.63391 -0.013908 0.112642 -0.056390
8.60621 9.23844 6.60336 0.005036 -0.078411 -0.065098
8.61198 9.53814 13.91194 -0.026375 0.027619 0.019051
9.53717 8.16664 4.29089 0.095780 -0.003937 -0.075886
9.06503 8.10797 11.39279 -0.918007 0.207411 1.932513
7.01990 8.89665 4.49628 -0.083336 0.053024 -0.078956
6.69379 8.85604 12.17107 0.022194 -0.000572 0.022898
7.50172 6.09504 8.43550 0.000060 -0.017311 -0.027324
6.54453 5.58642 15.58733 0.059724 0.044520 -0.061126
5.00684 6.67406 7.83667 -0.032299 0.014462 -0.082118
3.88939 6.02946 15.78493 0.077797 -0.309691 -0.479214
5.46284 3.29460 16.41378 0.009194 -0.176243 -0.066182
5.29981 2.70967 13.76244 -0.018891 0.013626 0.022124
8.11558 7.63482 16.38940 0.030966 0.004825 0.003165
1.17734 3.56318 15.73762 -0.012501 0.015857 -0.017516
1.53861 6.33915 14.56183 -0.055344 0.001885 -0.028232
7.39062 4.23544 17.82436 0.051167 -0.054542 0.013521
5.11095 5.55697 17.94076 -0.038043 0.002328 -0.099322
0.94317 1.12583 2.52410 -0.000755 -0.005240 0.006006
1.88421 2.93589 1.71068 0.007005 -0.012244 0.020222
0.87289 5.99837 2.57787 -0.000382 -0.008062 0.011488
1.98471 7.71363 1.67129 0.001257 -0.009689 0.035025
5.71013 0.85173 2.54231 0.001329 -0.014420 -0.011742
6.65283 2.60701 1.68821 0.002104 -0.006529 0.025765
5.71277 5.72099 2.54868 0.005677 -0.006697 0.008850
6.70632 7.45709 1.67235 0.008013 -0.012020 0.031502
5.97692 2.26901 13.20087 -0.003032 0.011947 0.001289
0.79176 0.17789 14.48613 0.003513 0.012243 0.007582
7.50842 8.38852 16.30073 0.009045 0.033497 0.026256
1.42213 2.61355 15.75944 -0.000548 0.016161 -0.002163
1.03139 6.02499 15.33750 -0.004287 0.009439 -0.026148
8.08057 4.90450 17.96148 0.073354 -0.007625 0.007262
5.37354 5.43712 18.86440 0.075249 -0.037912 0.189576
3.62276 6.64279 16.47108 -0.140293 0.294006 0.321489
-----------------------------------------------------------------------------------
total drift: -0.026043 -0.022160 0.027652
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5853567151 eV
energy without entropy= -846.7337355608 energy(sigma->0) = -846.63481633
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.119
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.148
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 0.631 0.992 0.507 2.130
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.123
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.530 2.159
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.044
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.932 0.457 2.006
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.598 0.887 0.428 1.913
29 0.622 0.950 0.468 2.040
30 0.625 0.972 0.491 2.088
31 0.622 0.954 0.474 2.050
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 2.975 0.006 4.216
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 2.977 0.005 4.217
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 4.202
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.992 0.007 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.234
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.246
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 4.237
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.953 0.007 4.200
77 1.231 3.006 0.005 4.241
78 1.243 2.973 0.007 4.223
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 2.962 0.004 4.195
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 4.186
87 1.229 3.008 0.004 4.242
88 1.238 2.957 0.005 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 1.240 2.982 0.010 4.232
95 1.229 3.001 0.005 4.234
96 1.247 2.977 0.011 4.234
97 1.244 2.954 0.011 4.209
98 1.247 2.955 0.011 4.213
99 1.245 2.958 0.010 4.213
100 1.245 2.954 0.011 4.210
101 1.247 2.951 0.011 4.209
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 0.153 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 0.154 0.006 0.000 0.160
116 0.156 0.006 0.000 0.162
117 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 108.15 239.32 16.12 363.59
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): 1058.550
User time (sec): 839.166
System time (sec): 219.384
Elapsed time (sec): 1059.029
Maximum memory used (kb): 948996.
Average memory used (kb): N/A
Minor page faults: 326743
Major page faults: 0
Voluntary context switches: 26536