./neb0_image03_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 22:38:23
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 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.337 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.539- 57 1.62 51 1.62 55 1.62 59 1.64
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.839 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.822 0.655 0.649- 92 1.63 97 1.64 82 1.65 62 1.69
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.858 0.544- 90 1.64 82 1.64 88 1.67 86 1.71
29 0.967 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.542 0.213 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.575 0.509 0.693- 92 1.63 95 1.63 94 1.63 100 1.65
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.298 0.185 0.551- 3 1.64 7 1.66
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.358 0.436 0.595- 10 1.62 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.148 0.071 0.636- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.895 0.232 0.659- 17 1.65 29 1.67
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.387 0.689 0.566- 14 1.62 10 1.64
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.857 0.519- 14 1.64 12 1.64
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.926 0.537 0.680- 29 1.66 24 1.69
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.202 0.556- 17 1.64 21 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.925 0.429 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.58 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.706 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.650- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.149 0.661- 30 1.62 3 1.65
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.846 0.720 0.585- 28 1.64 24 1.65
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.980 0.594- 17 1.66 28 1.71
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.67
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.907 0.519- 28 1.64 26 1.67
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.678 0.571 0.644- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.430 0.586 0.679- 31 1.63 10 1.66
95 0.569 0.341 0.690- 30 1.62 31 1.63
96 0.539 0.261 0.580- 110 0.98 30 1.65
97 0.827 0.775 0.698- 112 0.97 24 1.64
98 0.123 0.365 0.672- 113 0.98 29 1.62
99 0.185 0.649 0.635- 114 0.97 10 1.63
100 0.634 0.540 0.757- 115 0.97 31 1.65
101 0.400 0.656 0.795- 116 0.98 117 0.99
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.616 0.224 0.558- 96 0.98
111 0.078 0.013 0.619- 45 0.98
112 0.770 0.856 0.695- 97 0.97
113 0.150 0.268 0.675- 98 0.98
114 0.134 0.610 0.666- 99 0.97
115 0.734 0.541 0.761- 100 0.97
116 0.495 0.625 0.801- 101 0.98
117 0.396 0.658 0.753- 101 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.299975460 0.087117140 0.607870130
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344125330 0.344941000 0.536098020
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336794750 0.589885860 0.619110730
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346657040 0.836569210 0.539370860
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814189710 0.122981030 0.617029700
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838545250 0.354471900 0.536036820
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.822009120 0.654937790 0.649290280
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.842092500 0.857675110 0.544476770
0.966858610 0.387034830 0.650875280
0.541850000 0.212515810 0.647647480
0.574823990 0.508589160 0.692627590
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.298306970 0.185437590 0.551174490
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358356070 0.435984570 0.594531140
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197954980 0.407190980 0.513287040
0.266469850 0.070596270 0.356161400
0.148394720 0.070695530 0.636292820
0.013143400 0.145037230 0.335993460
0.894939440 0.232328090 0.658970360
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387477120 0.688731970 0.566422980
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.374643500 0.944413290 0.590888280
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187203650 0.856523860 0.519224850
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925814650 0.537395520 0.679707700
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785340850 0.202367970 0.556443230
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.924751730 0.429115100 0.585763740
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705576890 0.436290330 0.514402550
0.757940430 0.097847130 0.359697430
0.667594440 0.096427500 0.650247930
0.507396410 0.186302410 0.337791170
0.391563780 0.148963130 0.661158570
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.845650350 0.719785280 0.584779270
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.887008930 0.980004150 0.593675510
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692920000 0.906516610 0.519227170
0.775356140 0.622372230 0.359647080
0.677856750 0.570786820 0.644092660
0.519321740 0.681792840 0.334086530
0.429669500 0.585568490 0.678661730
0.569101350 0.341142240 0.689635430
0.538629380 0.261206360 0.580011920
0.827288250 0.774902080 0.698133240
0.123358370 0.365154010 0.672425030
0.185009790 0.649168630 0.634502740
0.634220000 0.540323070 0.757058060
0.400027600 0.655683970 0.794787230
0.102292360 0.112412470 0.107321790
0.198865400 0.298167950 0.072601200
0.095080560 0.612451630 0.109616750
0.209179350 0.788478100 0.070919850
0.591497090 0.084283250 0.108099100
0.688240550 0.264416260 0.071642070
0.591767400 0.583985550 0.108371110
0.693729260 0.762150320 0.070965380
0.615925640 0.224368820 0.557669320
0.077778170 0.012965980 0.618892110
0.769534280 0.855734000 0.694776110
0.149970840 0.268462320 0.674683050
0.134226730 0.609535130 0.666308260
0.733789670 0.540998450 0.761094360
0.494774950 0.625270000 0.800910540
0.395687150 0.658000370 0.752717150
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)
0.12729226 0.12839901 0.38587568
0.37296141 0.12229756 0.30701142
0.29997546 0.08711714 0.60787013
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34412533 0.34494100 0.53609802
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33679475 0.58988586 0.61911073
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34665704 0.83656921 0.53937086
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81418971 0.12298103 0.61702970
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83854525 0.35447190 0.53603682
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82200912 0.65493779 0.64929028
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84209250 0.85767511 0.54447677
0.96685861 0.38703483 0.65087528
0.54185000 0.21251581 0.64764748
0.57482399 0.50858916 0.69262759
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29830697 0.18543759 0.55117449
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35835607 0.43598457 0.59453114
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19795498 0.40719098 0.51328704
0.26646985 0.07059627 0.35616140
0.14839472 0.07069553 0.63629282
0.01314340 0.14503723 0.33599346
0.89493944 0.23232809 0.65897036
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38747712 0.68873197 0.56642298
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37464350 0.94441329 0.59088828
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18720365 0.85652386 0.51922485
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92581465 0.53739552 0.67970770
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78534085 0.20236797 0.55644323
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92475173 0.42911510 0.58576374
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70557689 0.43629033 0.51440255
0.75794043 0.09784713 0.35969743
0.66759444 0.09642750 0.65024793
0.50739641 0.18630241 0.33779117
0.39156378 0.14896313 0.66115857
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84565035 0.71978528 0.58477927
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88700893 0.98000415 0.59367551
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69292000 0.90651661 0.51922717
0.77535614 0.62237223 0.35964708
0.67785675 0.57078682 0.64409266
0.51932174 0.68179284 0.33408653
0.42966950 0.58556849 0.67866173
0.56910135 0.34114224 0.68963543
0.53862938 0.26120636 0.58001192
0.82728825 0.77490208 0.69813324
0.12335837 0.36515401 0.67242503
0.18500979 0.64916863 0.63450274
0.63422000 0.54032307 0.75705806
0.40002760 0.65568397 0.79478723
0.10229236 0.11241247 0.10732179
0.19886540 0.29816795 0.07260120
0.09508056 0.61245163 0.10961675
0.20917935 0.78847810 0.07091985
0.59149709 0.08428325 0.10809910
0.68824055 0.26441626 0.07164207
0.59176740 0.58398555 0.10837111
0.69372926 0.76215032 0.07096538
0.61592564 0.22436882 0.55766932
0.07777817 0.01296598 0.61889211
0.76953428 0.85573400 0.69477611
0.14997084 0.26846232 0.67468305
0.13422673 0.60953513 0.66630826
0.73378967 0.54099845 0.76109436
0.49477495 0.62527000 0.80091054
0.39568715 0.65800037 0.75271715
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.92305687 0.84889729 14.24098689
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35326734 3.36121549 12.55953286
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28183582 5.74803658 14.50432807
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37793713 8.15179808 12.63620791
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93372507 1.19836651 14.45557436
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.17105325 3.45408762 12.55809909
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.00991991 6.38192341 15.21136491
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20561879 8.35746073 12.75582753
9.42137969 3.77139123 15.24849778
5.27995979 2.07082206 15.17287791
5.60126890 4.95585552 16.22665754
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.90679857 1.80696322 12.91273958
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49193622 4.24837317 13.92848530
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92893667 3.96779921 12.02512452
2.59656749 0.68791265 8.34403531
1.44600564 0.68887987 14.90686457
0.12807350 1.41328918 7.87154726
8.72057628 2.26387925 15.43814672
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77570105 6.71122471 13.26997632
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.65064615 9.20266531 13.84314154
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82417227 8.34624258 12.16423363
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.02143421 5.23655391 15.92397449
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65261255 1.97193826 13.03617393
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.01107678 4.18143485 13.72308546
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87536700 4.25135259 12.05125833
7.38561409 0.95345375 8.42687629
6.50525385 0.93962042 15.23380042
4.94423299 1.81539030 7.91366344
3.81552277 1.45154441 15.48941141
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.24028762 7.01381810 13.70002161
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64329886 9.54947404 13.90843987
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75203421 8.83338793 12.16428799
7.55531834 6.06459417 8.42569670
6.60525309 5.56192943 15.08959673
5.06043722 6.64360761 7.82687232
4.18683710 5.70596675 15.89946984
5.54550567 3.32419915 16.15655817
5.24857704 2.54527836 13.58833366
8.06136144 7.55089384 16.35564214
1.20204343 3.55817752 15.75335843
1.80279460 6.32570686 14.86492715
6.18004263 5.26508090 17.73611397
3.89799694 6.38919442 18.62002089
0.99676949 1.09538308 2.51430055
1.93780809 2.90544392 1.70087768
0.92649540 5.96792467 2.56806614
2.03831052 7.68318292 1.66148755
5.76373692 0.82128296 2.53251112
6.70643616 2.57655665 1.67840749
5.76637091 5.69054207 2.53888369
6.75991990 7.42663661 1.66255421
6.00177653 2.18632158 13.06489837
0.75789538 0.12634466 14.49920631
7.49858828 8.33854593 16.27699238
1.46136386 2.61598275 15.80625860
1.30794821 5.93950536 15.61005670
7.15028136 5.27166202 17.83067512
4.82124544 6.09283097 18.76347584
3.85570221 6.41176617 17.63441652
--------------------------------------------------------------------------------------------------------
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 426150. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12084. 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 1350
Maximum index for augmentation-charges 1361 (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) : 0.4236439E+04 (-0.2386747E+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 = 46228.88679698
-Hartree energ DENC = -76332.29847166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16076198
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01660460
eigenvalues EBANDS = -1933.38707928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.43852903 eV
energy without entropy = 4236.42192443 energy(sigma->0) = 4236.43299416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4667763E+04 (-0.4568116E+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 = 46228.88679698
-Hartree energ DENC = -76332.29847166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16076198
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02256669
eigenvalues EBANDS = -6601.15614844
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.32457804 eV
energy without entropy = -431.34714473 energy(sigma->0) = -431.33210027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5118806E+03 (-0.5096899E+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 = 46228.88679698
-Hartree energ DENC = -76332.29847166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16076198
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01180018
eigenvalues EBANDS = -7113.02597407
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.20517019 eV
energy without entropy = -943.21697037 energy(sigma->0) = -943.20910358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1215765E+02 (-0.1211241E+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 = 46228.88679698
-Hartree energ DENC = -76332.29847166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16076198
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01176371
eigenvalues EBANDS = -7125.18358353
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.36281611 eV
energy without entropy = -955.37457982 energy(sigma->0) = -955.36673735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3993035E+00 (-0.3987809E+00)
number of electron 559.9999822 magnetization
augmentation part 51.8833798 magnetization
Broyden mixing:
rms(total) = 0.81261E+01 rms(broyden)= 0.81205E+01
rms(prec ) = 0.84374E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46228.88679698
-Hartree energ DENC = -76332.29847166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16076198
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01175665
eigenvalues EBANDS = -7125.58288001
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.76211965 eV
energy without entropy = -955.77387630 energy(sigma->0) = -955.76603853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079911E+03 (-0.4702314E+02)
number of electron 559.9999859 magnetization
augmentation part 42.2481135 magnetization
Broyden mixing:
rms(total) = 0.37645E+01 rms(broyden)= 0.37622E+01
rms(prec ) = 0.37971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
1.1354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46228.88679698
-Hartree energ DENC = -77634.29006623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.06879505
PAW double counting = 45928.07458113 -45531.43967740
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5775.80024198
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.77104565 eV
energy without entropy = -847.78264147 energy(sigma->0) = -847.77491092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4610688E+00 (-0.1447013E+01)
number of electron 559.9999861 magnetization
augmentation part 41.5654644 magnetization
Broyden mixing:
rms(total) = 0.14613E+01 rms(broyden)= 0.14611E+01
rms(prec ) = 0.14892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.2790 1.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46228.88679698
-Hartree energ DENC = -77841.23823968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.24332759
PAW double counting = 65627.97907161 -65231.02486368
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5579.88483652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.30997686 eV
energy without entropy = -847.32157271 energy(sigma->0) = -847.31384214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3351626E+00 (-0.9666454E-01)
number of electron 559.9999860 magnetization
augmentation part 41.7808838 magnetization
Broyden mixing:
rms(total) = 0.59317E+00 rms(broyden)= 0.59315E+00
rms(prec ) = 0.61041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5565
1.0860 1.0860 2.4975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46228.88679698
-Hartree energ DENC = -77936.33217814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.19139871
PAW double counting = 75669.71791057 -75272.81872786
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.34878140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97481429 eV
energy without entropy = -846.98641015 energy(sigma->0) = -846.97867958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4654436E-01 (-0.4082153E-01)
number of electron 559.9999860 magnetization
augmentation part 41.7054887 magnetization
Broyden mixing:
rms(total) = 0.85458E-01 rms(broyden)= 0.85411E-01
rms(prec ) = 0.96011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
2.5218 1.0370 1.0370 1.3991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46228.88679698
-Hartree energ DENC = -78058.60494808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09123176
PAW double counting = 83513.32363199 -83117.00404256
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5371.34970688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92826993 eV
energy without entropy = -846.93986579 energy(sigma->0) = -846.93213522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.7097776E-02 (-0.7435665E-02)
number of electron 559.9999860 magnetization
augmentation part 41.6619015 magnetization
Broyden mixing:
rms(total) = 0.60017E-01 rms(broyden)= 0.59987E-01
rms(prec ) = 0.68098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
2.5545 1.6442 1.0246 1.0246 0.6499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46228.88679698
-Hartree energ DENC = -78081.30484953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65281203
PAW double counting = 83098.22710150 -82701.87202006
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5349.25397548
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93536770 eV
energy without entropy = -846.94696357 energy(sigma->0) = -846.93923299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1379204E-03 (-0.6812012E-03)
number of electron 559.9999860 magnetization
augmentation part 41.6756322 magnetization
Broyden mixing:
rms(total) = 0.34355E-01 rms(broyden)= 0.34352E-01
rms(prec ) = 0.43033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.5056 2.2305 1.0359 1.0359 1.0071 1.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46228.88679698
-Hartree energ DENC = -78091.37503786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75086649
PAW double counting = 82890.06045319 -82493.62521586
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5339.36213542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93550562 eV
energy without entropy = -846.94710149 energy(sigma->0) = -846.93937091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1667053E-02 (-0.6941846E-03)
number of electron 559.9999860 magnetization
augmentation part 41.6756847 magnetization
Broyden mixing:
rms(total) = 0.11894E-01 rms(broyden)= 0.11882E-01
rms(prec ) = 0.20929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
2.9440 2.5227 1.1442 1.1442 0.9046 0.9200 0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46228.88679698
-Hartree energ DENC = -78107.77459523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89311182
PAW double counting = 82563.81280049 -82167.31203742
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5323.17201618
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93717268 eV
energy without entropy = -846.94876854 energy(sigma->0) = -846.94103797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.3813126E-02 (-0.4551552E-03)
number of electron 559.9999860 magnetization
augmentation part 41.6809561 magnetization
Broyden mixing:
rms(total) = 0.13530E-01 rms(broyden)= 0.13523E-01
rms(prec ) = 0.17596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
3.1220 2.5427 1.1276 1.1276 1.1471 1.1471 0.8989 0.8989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46228.88679698
-Hartree energ DENC = -78120.07848750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96148119
PAW double counting = 82458.64565032 -82062.09436023
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5310.99083343
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94098580 eV
energy without entropy = -846.95258167 energy(sigma->0) = -846.94485109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4441779E-02 (-0.2987810E-03)
number of electron 559.9999860 magnetization
augmentation part 41.6808996 magnetization
Broyden mixing:
rms(total) = 0.94500E-02 rms(broyden)= 0.94417E-02
rms(prec ) = 0.12241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5772
3.4333 2.4816 2.0339 1.1339 1.1339 0.9069 1.0442 1.0135 1.0135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46228.88679698
-Hartree energ DENC = -78127.16462907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98493687
PAW double counting = 82507.68574576 -82111.13278635
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5303.93425864
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94542758 eV
energy without entropy = -846.95702345 energy(sigma->0) = -846.94929287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4663856E-02 (-0.1114642E-03)
number of electron 559.9999860 magnetization
augmentation part 41.6782852 magnetization
Broyden mixing:
rms(total) = 0.33902E-02 rms(broyden)= 0.33840E-02
rms(prec ) = 0.54180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7027
4.7714 2.7468 2.4983 1.0924 1.0924 1.0680 1.0680 0.9111 0.9111 0.8671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46228.88679698
-Hartree energ DENC = -78134.83045638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02023735
PAW double counting = 82597.34009093 -82200.79588079
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5296.29964638
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95009144 eV
energy without entropy = -846.96168730 energy(sigma->0) = -846.95395673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2510363E-02 (-0.4386811E-04)
number of electron 559.9999860 magnetization
augmentation part 41.6772722 magnetization
Broyden mixing:
rms(total) = 0.37364E-02 rms(broyden)= 0.37350E-02
rms(prec ) = 0.44187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7181
5.3196 2.8330 2.4709 1.0510 1.0510 1.2417 1.0099 1.0099 1.1127 0.8639
0.9353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46228.88679698
-Hartree energ DENC = -78139.29442442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02494118
PAW double counting = 82623.64713224 -82227.10681619
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5291.83899845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95260180 eV
energy without entropy = -846.96419767 energy(sigma->0) = -846.95646709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1079731E-02 (-0.2274299E-04)
number of electron 559.9999860 magnetization
augmentation part 41.6773068 magnetization
Broyden mixing:
rms(total) = 0.26024E-02 rms(broyden)= 0.26005E-02
rms(prec ) = 0.30748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6997
5.5906 2.8220 2.4573 1.4251 1.0184 1.0184 1.1476 1.1476 1.0458 1.0458
0.8387 0.8387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46228.88679698
-Hartree energ DENC = -78140.42681365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01926239
PAW double counting = 82607.31068544 -82210.77127979
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.70109976
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95368153 eV
energy without entropy = -846.96527740 energy(sigma->0) = -846.95754682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.6847638E-03 (-0.3238928E-05)
number of electron 559.9999860 magnetization
augmentation part 41.6776288 magnetization
Broyden mixing:
rms(total) = 0.14061E-02 rms(broyden)= 0.14058E-02
rms(prec ) = 0.17928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8439
6.7070 3.1476 2.4887 2.4887 0.9698 0.9698 1.1687 1.1687 0.8717 1.0139
1.0139 0.9810 0.9810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46228.88679698
-Hartree energ DENC = -78141.09461274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01613282
PAW double counting = 82596.30757214 -82199.76841285
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.03060950
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95436630 eV
energy without entropy = -846.96596216 energy(sigma->0) = -846.95823158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5769758E-03 (-0.4154569E-05)
number of electron 559.9999860 magnetization
augmentation part 41.6779420 magnetization
Broyden mixing:
rms(total) = 0.68928E-03 rms(broyden)= 0.68845E-03
rms(prec ) = 0.85866E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8508
7.0514 3.4332 2.6101 2.4884 0.9871 0.9871 1.1879 1.1879 1.0212 1.0212
1.1003 1.1003 0.8676 0.8676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46228.88679698
-Hartree energ DENC = -78141.84577981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01368353
PAW double counting = 82589.91919103 -82193.38082430
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.27677756
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95494327 eV
energy without entropy = -846.96653914 energy(sigma->0) = -846.95880856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.1160339E-03 (-0.3139418E-05)
number of electron 559.9999860 magnetization
augmentation part 41.6776929 magnetization
Broyden mixing:
rms(total) = 0.67330E-03 rms(broyden)= 0.67221E-03
rms(prec ) = 0.75322E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8162
7.3236 3.6018 2.8103 2.4827 1.2135 1.2135 0.9795 0.9795 1.2182 0.9176
0.9176 1.0544 0.9720 0.8248 0.7348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46228.88679698
-Hartree energ DENC = -78142.03872665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01619793
PAW double counting = 82591.21176173 -82194.67339134
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.08646482
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95505930 eV
energy without entropy = -846.96665517 energy(sigma->0) = -846.95892459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3903983E-04 (-0.3532334E-06)
number of electron 559.9999860 magnetization
augmentation part 41.6778350 magnetization
Broyden mixing:
rms(total) = 0.59030E-03 rms(broyden)= 0.59026E-03
rms(prec ) = 0.63832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8176
7.3505 3.7672 2.8175 2.4509 1.7426 0.9678 0.9678 1.1800 1.1800 1.0484
1.0484 0.8613 0.8772 0.8772 0.9726 0.9726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46228.88679698
-Hartree energ DENC = -78142.10067563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01608534
PAW double counting = 82590.37789822 -82193.83842134
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.02554877
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95509834 eV
energy without entropy = -846.96669421 energy(sigma->0) = -846.95896363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2012523E-04 (-0.2063092E-06)
number of electron 559.9999860 magnetization
augmentation part 41.6778705 magnetization
Broyden mixing:
rms(total) = 0.27510E-03 rms(broyden)= 0.27499E-03
rms(prec ) = 0.31112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8939
7.7290 4.6402 2.9461 2.4951 2.2676 0.9862 0.9862 1.1570 1.1570 0.9919
0.9919 1.0965 1.0236 1.0236 0.9991 0.8524 0.8524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46228.88679698
-Hartree energ DENC = -78142.14713311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01666204
PAW double counting = 82592.85296667 -82196.31293106
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.98024684
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95511847 eV
energy without entropy = -846.96671434 energy(sigma->0) = -846.95898376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.9478856E-05 (-0.1620827E-06)
number of electron 559.9999860 magnetization
augmentation part 41.6778705 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46228.88679698
-Hartree energ DENC = -78142.21766016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01756482
PAW double counting = 82593.53473402 -82196.99443386
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.91089660
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95512795 eV
energy without entropy = -846.96672382 energy(sigma->0) = -846.95899324
--------------------------------------------------------------------------------------------------------
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 -90.3474 2 -90.3184 3 -90.2792 4 -89.9516 5 -90.0912
6 -90.2277 7 -90.4551 8 -90.1937 9 -90.2549 10 -90.2961
11 -89.9241 12 -90.4825 13 -90.2149 14 -90.3936 15 -90.4833
16 -90.3007 17 -91.2440 18 -89.9658 19 -90.4310 20 -90.1994
21 -90.5178 22 -90.2655 23 -90.1851 24 -90.7231 25 -89.9451
26 -90.6249 27 -90.1932 28 -91.2347 29 -90.8272 30 -90.6962
31 -90.5659 32 -75.4357 33 -76.3867 34 -76.1641 35 -76.0564
36 -76.4480 37 -76.1530 38 -76.1536 39 -75.9772 40 -76.0631
41 -76.2700 42 -76.0720 43 -75.7595 44 -76.2219 45 -76.3705
46 -76.2250 47 -76.8237 48 -75.4632 49 -75.9991 50 -76.1125
51 -76.2343 52 -76.4154 53 -76.2034 54 -76.1718 55 -76.2496
56 -76.0509 57 -76.3785 58 -76.0521 59 -76.3866 60 -76.1350
61 -76.0843 62 -76.5599 63 -75.4653 64 -76.5451 65 -76.1462
66 -76.9849 67 -76.5012 68 -76.4593 69 -76.1282 70 -76.6635
71 -76.0742 72 -76.4031 73 -76.0589 74 -76.5825 75 -76.2975
76 -76.8301 77 -76.3120 78 -76.4267 79 -75.4889 80 -76.1363
81 -76.0980 82 -76.5664 83 -76.4834 84 -76.2750 85 -76.1736
86 -77.0173 87 -76.0497 88 -76.5729 89 -76.0413 90 -76.5352
91 -76.1979 92 -76.3312 93 -76.2068 94 -76.4751 95 -76.6105
96 -76.5895 97 -76.3925 98 -76.4195 99 -76.0849 100 -76.4003
101 -74.4384 102 -38.9229 103 -40.6545 104 -38.9578 105 -40.6077
106 -38.9372 107 -40.7037 108 -38.9641 109 -40.6831 110 -40.4924
111 -40.3688 112 -40.6415 113 -40.3055 114 -40.1463 115 -40.6115
116 -38.3849 117 -38.4036
E-fermi : -1.0137 XC(G=0): -6.1404 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.9142 2.00000
3 -21.8945 2.00000
4 -21.7971 2.00000
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160 -5.4255 2.00000
161 -5.4004 2.00000
162 -5.3891 2.00000
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202 -4.4206 2.00000
203 -4.3644 2.00000
204 -4.3615 2.00000
205 -4.3372 2.00000
206 -4.3181 2.00000
207 -4.3043 2.00000
208 -4.2829 2.00000
209 -4.2723 2.00000
210 -4.2400 2.00000
211 -4.2232 2.00000
212 -4.1771 2.00000
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214 -4.1255 2.00000
215 -4.0902 2.00000
216 -4.0861 2.00000
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240 -3.5094 2.00000
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247 -3.3689 2.00000
248 -3.3490 2.00000
249 -3.3168 2.00000
250 -3.3115 2.00000
251 -3.2749 2.00000
252 -3.2657 2.00000
253 -3.2516 2.00000
254 -3.2174 2.00000
255 -3.2007 2.00000
256 -3.1813 2.00000
257 -3.1508 2.00000
258 -3.1346 2.00000
259 -3.1134 2.00000
260 -3.0937 2.00000
261 -3.0700 2.00000
262 -3.0582 2.00000
263 -3.0438 2.00000
264 -3.0243 2.00000
265 -3.0071 2.00000
266 -2.9800 2.00000
267 -2.9597 2.00000
268 -2.8954 2.00000
269 -2.8722 2.00000
270 -2.8569 2.00000
271 -2.8243 2.00000
272 -2.7593 2.00000
273 -2.7224 2.00000
274 -2.7025 2.00000
275 -2.6688 2.00000
276 -2.5580 2.00000
277 -2.5027 2.00000
278 -2.4985 2.00000
279 -2.4240 2.00000
280 -1.1821 1.99995
281 2.5133 -0.00000
282 3.1348 -0.00000
283 3.6234 -0.00000
284 4.0359 -0.00000
285 4.3428 0.00000
286 4.4746 0.00000
287 4.5080 0.00000
288 4.5417 0.00000
289 4.6071 0.00000
290 4.8261 0.00000
291 4.8542 0.00000
292 5.1325 0.00000
293 5.1439 0.00000
294 5.1784 0.00000
295 5.2322 0.00000
296 5.2745 0.00000
297 5.3326 0.00000
298 5.3893 0.00000
299 5.4489 0.00000
300 5.5048 0.00000
301 5.6005 0.00000
302 5.6198 0.00000
303 5.6997 0.00000
304 5.7374 0.00000
305 5.8488 0.00000
306 5.9020 0.00000
307 5.9646 0.00000
308 6.0078 0.00000
309 6.0717 0.00000
310 6.1204 0.00000
311 6.1909 0.00000
312 6.2138 0.00000
313 6.2234 0.00000
314 6.2504 0.00000
315 6.3144 0.00000
316 6.3345 0.00000
317 6.3573 0.00000
318 6.4060 0.00000
319 6.4346 0.00000
320 6.4999 0.00000
321 6.5141 0.00000
322 6.5562 0.00000
323 6.5695 0.00000
324 6.6056 0.00000
325 6.6153 0.00000
326 6.6516 0.00000
327 6.6769 0.00000
328 6.7337 0.00000
329 6.7574 0.00000
330 6.7874 0.00000
331 6.7982 0.00000
332 6.8243 0.00000
333 6.8452 0.00000
334 6.8728 0.00000
335 6.8913 0.00000
336 6.9314 0.00000
337 6.9686 0.00000
338 7.0110 0.00000
339 7.0474 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4793 2.00000
2 -21.9889 2.00000
3 -21.8290 2.00000
4 -21.7657 2.00000
5 -21.7245 2.00000
6 -21.6398 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.215 26.813 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.813 37.421 -0.003 -0.000 -0.002 -0.006 -0.000 -0.003
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total augmentation occupancy for first ion, spin component: 1
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-0.081 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.017
-0.009 0.006 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ 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 57877.16050 57746.09518-69394.55749 -63.20262 447.70255 -201.59000
Hartree 67785.62832 67435.93675-57079.22618 4.46288 474.61882 -134.20138
E(xc) -2611.06541 -2609.72703 -2611.21225 0.67614 -0.12320 -0.48948
Local ************************118567.80965 70.32497 -942.38740 301.67688
n-local -799.64951 -794.38502 -781.34341 -10.80323 -4.46505 0.89525
augment 335.04563 332.13629 329.86904 0.49578 1.70964 2.03622
Kinetic 10527.87183 10480.55872 10444.49225 5.47424 25.82208 28.89214
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.9466474 -23.5838601 -40.5712065 7.4281570 2.8774330 -2.7803744
in kB -12.2056810 -16.9860780 -29.2210722 5.3500679 2.0724471 -2.0025414
external PRESSURE = -19.4709437 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.485E+01 0.113E+02 0.738E+02 -.434E+01 -.104E+02 -.738E+02 -.471E+00 -.787E+00 -.149E-01 -.494E-04 -.107E-03 -.269E-03
0.236E+01 0.784E+01 0.232E+03 -.251E+01 -.763E+01 -.232E+03 0.753E-01 -.262E+00 -.295E+00 0.107E-04 -.285E-04 0.199E-03
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0.242E+01 -.908E+01 0.508E+03 -.275E+01 0.118E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 -.204E-04 -.445E-04 0.178E-03
0.180E+02 -.634E+00 -.763E+02 -.152E+02 0.196E+01 0.769E+02 -.296E+01 -.802E+00 -.128E+01 -.801E-04 -.253E-04 -.440E-03
0.816E+01 0.292E+00 0.376E+03 -.798E+01 -.106E+00 -.376E+03 -.184E+00 -.173E+00 0.301E+00 -.256E-04 -.625E-04 0.464E-03
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-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.154E-04 -.461E-04 -.689E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.170E-04 -.184E-04 -.298E-05
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.166E-04 0.693E-04 -.140E-03
-.345E+02 0.370E+02 -.272E+02 0.403E+02 -.397E+02 0.229E+02 -.584E+01 0.275E+01 0.430E+01 0.341E-04 -.563E-04 -.244E-04
0.444E+02 0.549E+02 -.980E+02 -.502E+02 -.596E+02 0.948E+02 0.582E+01 0.467E+01 0.319E+01 -.154E-04 -.984E-04 0.382E-04
0.447E+02 -.780E+02 -.147E+03 -.495E+02 0.848E+02 0.146E+03 0.474E+01 -.683E+01 0.405E+00 -.105E-03 -.327E-04 0.144E-03
-.239E+02 0.753E+02 -.164E+03 0.263E+02 -.832E+02 0.164E+03 -.234E+01 0.781E+01 -.559E+00 0.439E-04 0.142E-04 0.268E-03
0.342E+02 0.264E+01 -.199E+03 -.385E+02 -.573E+01 0.206E+03 0.437E+01 0.312E+01 -.629E+01 0.137E-04 0.316E-04 0.323E-03
-.912E+02 -.770E+00 -.160E+03 0.992E+02 0.955E+00 0.161E+03 -.815E+01 -.120E+00 -.107E+01 -.576E-04 0.473E-04 0.190E-03
-.586E+02 0.690E+01 -.137E+03 0.660E+02 -.927E+01 0.139E+03 -.759E+01 0.245E+01 -.137E+01 -.143E-03 0.421E-04 0.145E-03
0.271E+02 -.289E+02 -.672E+02 -.279E+02 0.292E+02 0.600E+02 0.580E+00 -.256E+00 0.782E+01 -.849E-04 0.574E-04 0.305E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.346E+02 0.984E+02 0.682E-12 0.586E-12 -.146E-11 0.139E+03 0.347E+02 -.984E+02 -.469E-03 0.976E-03 0.233E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.039215 0.109869 0.013739
3.63426 1.19171 7.19257 -0.078631 -0.054986 -0.099667
2.92306 0.84890 14.24099 0.002146 0.020428 0.004525
0.97123 3.85722 3.50329 -0.010999 -0.026947 -0.042786
0.90298 3.70573 10.83359 -0.106086 0.524016 -0.649695
3.41744 3.59745 5.35298 -0.004603 0.013115 -0.098166
3.35327 3.36122 12.55953 0.056105 0.016473 -0.020909
1.24822 6.13428 8.94548 -0.103900 -0.187530 0.225824
3.69168 6.06675 7.18110 -0.042471 0.004274 0.024514
3.28184 5.74804 14.50433 0.029101 -0.070262 -0.090184
1.09875 8.71490 3.43082 -0.001668 -0.012942 -0.057389
0.85291 8.51974 10.85694 0.481155 -0.380702 -0.029602
3.49687 8.47842 5.34982 -0.014967 -0.037361 -0.102472
3.37794 8.15180 12.63621 -0.035833 0.005648 -0.022099
6.08082 1.67149 9.05690 0.022874 -0.042873 -0.242327
8.46497 0.94761 7.21716 0.066352 -0.032136 -0.137340
7.93373 1.19837 14.45557 -0.050369 0.011004 -0.014659
5.80672 3.57953 3.47663 0.042906 -0.014488 -0.030589
5.83939 4.12208 10.79654 -0.252426 0.866370 -0.184560
8.24510 3.37049 5.37307 0.017797 0.064564 -0.101543
8.17105 3.45409 12.55810 -0.001561 -0.021279 -0.028747
6.15272 6.59847 9.01979 -0.057995 -0.093341 0.092512
8.52731 5.87548 7.14392 0.070006 0.016298 0.007579
8.00992 6.38192 15.21136 0.050929 -0.045840 -0.079625
5.87792 8.45681 3.45466 0.041401 -0.007494 -0.020065
5.74215 8.99612 10.84903 0.397207 -0.656444 0.585479
8.34349 8.26946 5.30158 -0.000397 0.008782 -0.125018
8.20562 8.35746 12.75583 -0.012261 -0.082117 -0.001911
9.42138 3.77139 15.24850 0.014662 0.012990 0.007551
5.27996 2.07082 15.17288 0.027371 -0.007454 -0.028737
5.60127 4.95586 16.22666 0.351570 -0.083323 0.034990
0.68906 0.15158 2.41805 -0.010832 -0.018619 0.026324
0.78567 0.28331 10.26951 -0.078318 -0.054982 0.069545
2.92915 2.34931 6.28508 0.005773 0.001351 0.045307
2.90680 1.80696 12.91274 -0.041246 0.022407 0.005549
1.49618 2.62137 2.51760 0.004166 0.040099 0.017206
1.51343 2.69829 9.71899 -0.029537 -0.180381 -0.073024
4.06631 4.77389 6.27283 0.022675 -0.068134 -0.002168
3.49194 4.24837 13.92849 0.065168 -0.012136 0.079131
4.52441 3.01355 4.30959 0.028779 -0.022630 0.020966
4.36128 3.65678 11.25752 -0.482982 -0.668601 1.165792
2.16173 4.24702 4.55125 -0.035732 0.019843 0.028026
1.92894 3.96780 12.02512 0.012907 0.020594 0.015790
2.59657 0.68791 8.34404 0.013646 -0.006005 0.001073
1.44601 0.68888 14.90686 -0.003091 -0.002066 0.021783
0.12807 1.41329 7.87155 -0.025436 0.021533 -0.002341
8.72058 2.26388 15.43815 0.017168 -0.023984 0.016191
0.48642 5.07362 2.56712 -0.004816 -0.018743 0.030975
0.68239 5.13945 10.10047 -0.285969 0.159062 -0.467497
2.99592 7.23511 6.28094 -0.012938 0.046692 -0.000599
3.77570 6.71122 13.26998 -0.024191 -0.012536 0.022110
1.60715 7.43449 2.49554 0.003013 0.005143 0.028449
1.39514 7.58721 9.65202 -0.063168 0.128382 -0.049238
4.10124 9.67208 6.28252 0.020693 -0.019778 0.034591
3.65065 9.20267 13.84314 0.001926 -0.007269 0.013035
4.63566 7.89038 4.34491 0.010293 0.003827 0.040091
4.27747 8.48321 11.32740 0.207042 -0.045355 -0.069790
2.26703 9.11407 4.49902 -0.012602 0.025356 0.041919
1.82417 8.34624 12.16423 0.009134 0.046729 0.015882
2.69151 5.62938 8.39388 0.066577 0.017753 -0.065334
0.27148 6.26216 7.65740 -0.016543 0.058633 -0.078883
9.02143 5.23655 15.92397 -0.068283 0.036760 0.008743
5.42859 9.62889 2.44543 0.011780 -0.013915 0.018990
5.59987 0.78541 10.34024 0.071870 -0.062702 0.261597
7.95691 1.90265 6.00586 -0.025715 0.018141 0.051674
7.65261 1.97194 13.03617 0.009889 0.034044 0.012410
6.33020 2.31104 2.53359 -0.014555 0.026056 0.014334
6.41125 3.16724 9.60722 0.086288 -0.051062 0.210355
8.55761 4.33848 6.64003 -0.013604 -0.086975 -0.025678
9.01108 4.18143 13.72309 0.029504 0.003947 -0.029378
9.49345 3.21236 4.35201 0.045673 -0.033490 0.011270
9.21417 3.18482 11.40914 1.078029 -0.317302 -1.724583
6.97112 3.95283 4.55476 -0.038489 0.012562 0.023103
6.87537 4.25135 12.05126 -0.006986 -0.007248 -0.018106
7.38561 0.95345 8.42688 -0.094874 0.026693 0.093595
6.50525 0.93962 15.23380 -0.039342 0.024888 -0.034533
4.94423 1.81539 7.91366 0.082751 0.016210 0.100472
3.81552 1.45154 15.48941 0.006500 0.038081 -0.044536
5.39188 4.76836 2.47371 -0.006393 -0.005778 -0.001569
5.71996 5.64559 10.25988 -0.200609 0.061417 -0.333995
8.04192 6.78240 5.88734 -0.034100 0.038219 0.011436
8.24029 7.01382 13.70002 0.022891 0.008856 0.001354
6.37031 7.17392 2.51569 0.011843 0.021354 0.020149
6.31022 8.09821 9.62411 -0.008661 0.137421 -0.029472
8.65981 9.20799 6.59356 0.012248 -0.016457 0.033078
8.64330 9.54947 13.90844 0.062627 -0.001612 -0.017704
9.59077 8.13619 4.28109 0.057737 -0.027454 0.028426
9.11864 8.07752 11.38299 -0.621521 0.556058 1.523517
7.07350 8.86620 4.48648 -0.048079 0.039511 0.008592
6.75203 8.83339 12.16429 0.012286 0.004189 0.000866
7.55532 6.06459 8.42570 -0.028413 -0.005123 0.006830
6.60525 5.56193 15.08960 -0.023039 -0.005226 -0.117212
5.06044 6.64361 7.82687 0.016038 0.024588 -0.034599
4.18684 5.70597 15.89947 -0.156752 0.103790 -0.023378
5.54551 3.32420 16.15656 0.042137 -0.034781 -0.114094
5.24858 2.54528 13.58833 0.002700 -0.100570 0.000191
8.06136 7.55089 16.35564 -0.053134 -0.068822 -0.006553
1.20204 3.55818 15.75336 0.032893 -0.014102 0.003931
1.80279 6.32571 14.86493 0.008417 -0.053195 0.046937
6.18004 5.26508 17.73611 0.011894 0.122318 -0.099775
3.89800 6.38919 18.62002 -0.049571 0.144457 -0.180806
0.99677 1.09538 2.51430 0.003710 -0.015163 -0.015017
1.93781 2.90544 1.70088 0.007907 -0.015224 -0.007875
0.92650 5.96792 2.56807 0.010624 0.010964 -0.013379
2.03831 7.68318 1.66149 0.000872 -0.016896 0.000674
5.76374 0.82128 2.53251 0.003499 -0.014581 -0.029455
6.70644 2.57656 1.67841 0.000055 -0.011634 0.000262
5.76637 5.69054 2.53888 0.013571 0.017789 -0.013259
6.75992 7.42664 1.66255 0.003884 -0.020157 0.001875
6.00178 2.18632 13.06490 -0.037911 0.013379 -0.027849
0.75790 0.12634 14.49921 0.010345 -0.007048 -0.007927
7.49859 8.33855 16.27699 -0.015427 -0.038520 -0.043672
1.46136 2.61598 15.80626 0.040240 -0.026288 0.010616
1.30795 5.93951 15.61006 0.066733 0.025322 0.090276
7.15028 5.27166 17.83068 -0.112555 0.063626 0.012302
4.82125 6.09283 18.76348 -0.241744 0.078872 0.079946
3.85570 6.41177 17.63442 -0.235869 0.089317 0.587115
-----------------------------------------------------------------------------------
total drift: 0.033450 0.067387 0.010036
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9551279487 eV
energy without entropy= -846.9667238157 energy(sigma->0) = -846.95899324
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.987 0.503 2.122
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.473 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.966 0.490 2.077
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.514 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.478 2.052
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.468 2.030
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.442 1.946
29 0.625 0.961 0.478 2.063
30 0.628 0.977 0.494 2.100
31 0.625 0.973 0.493 2.091
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.003 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.238 2.973 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.971 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.987 0.006 4.227
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.991 0.007 4.239
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.947 0.006 4.195
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.976 0.005 4.210
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.952 0.005 4.190
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.206
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.985 0.007 4.232
93 1.231 3.007 0.005 4.242
94 1.237 2.976 0.006 4.218
95 1.234 2.993 0.005 4.232
96 1.244 2.984 0.010 4.238
97 1.243 2.957 0.011 4.210
98 1.245 2.960 0.011 4.216
99 1.242 2.963 0.010 4.216
100 1.240 2.964 0.010 4.215
101 1.250 2.931 0.015 4.196
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 0.152 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 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.156
116 0.154 0.006 0.000 0.160
117 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 108.13 239.34 16.13 363.60
total amount of memory used by VASP MPI-rank0 426150. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12084. 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): 1049.339
User time (sec): 866.868
System time (sec): 182.471
Elapsed time (sec): 1050.646
Maximum memory used (kb): 942904.
Average memory used (kb): N/A
Minor page faults: 304832
Major page faults: 0
Voluntary context switches: 22790