iterations/neb0_image03_iter78_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 2025.07.02 02:53:09
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 0.299 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 1.60 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 0.338 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 0.346 0.836 0.539- 51 1.62 57 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 0.355 0.536- 72 1.57 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 0.823 0.654 0.649- 92 1.64 97 1.64 82 1.65 62 1.68
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 1.72
29 0.967 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.68
30 0.542 0.212 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.576 0.509 0.692- 92 1.63 95 1.64 100 1.64 94 1.64
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 0.297 0.186 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 0.359 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 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.148 0.070 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 1.68
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 0.374 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 0.856 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 1.68
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 0.203 0.557- 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 0.926 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 1.57 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 0.667 0.096 0.650- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.391 0.150 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 0.847 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 1.72
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 0.906 0.519- 28 1.64 26 1.67
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.679 0.570 0.643- 31 1.63 24 1.64
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.430 0.586 0.678- 31 1.64 10 1.66
95 0.571 0.341 0.689- 30 1.62 31 1.64
96 0.538 0.259 0.580- 110 0.98 30 1.65
97 0.826 0.774 0.698- 112 0.97 24 1.64
98 0.124 0.365 0.672- 113 0.98 29 1.62
99 0.186 0.649 0.635- 114 0.97 10 1.63
100 0.633 0.546 0.756- 115 0.97 31 1.64
101 0.399 0.652 0.797- 116 0.97 117 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 0.557- 96 0.98
111 0.077 0.013 0.619- 45 0.98
112 0.770 0.855 0.695- 97 0.97
113 0.150 0.268 0.675- 98 0.98
114 0.138 0.610 0.668- 99 0.97
115 0.732 0.544 0.760- 100 0.97
116 0.495 0.628 0.802- 101 0.97
117 0.393 0.658 0.755- 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
0.299484140 0.087256040 0.607699620
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344431960 0.344959910 0.536065700
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.337559440 0.589638770 0.618989370
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346497110 0.836352240 0.539299600
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814144860 0.123163360 0.617023460
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838737470 0.354807050 0.536032320
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.822890920 0.654245810 0.648819270
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.842186220 0.857789580 0.544401480
0.967347890 0.387013800 0.650857660
0.541763080 0.212214480 0.647301630
0.576496330 0.508889940 0.691836370
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.297148040 0.185530600 0.550952850
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358680690 0.435508290 0.594615430
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.198087530 0.407469580 0.513289620
0.266469850 0.070596270 0.356161400
0.147963960 0.070497150 0.636230410
0.013143400 0.145037230 0.335993460
0.894837070 0.232419600 0.659117230
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387285150 0.688705240 0.566338030
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.374239590 0.944325950 0.590864170
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186995340 0.856287850 0.519269780
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925704630 0.537072920 0.679893920
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785359550 0.203055960 0.556611740
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.925524250 0.429291790 0.585674370
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705615240 0.436293640 0.514361490
0.757940430 0.097847130 0.359697430
0.667386370 0.096270510 0.650102180
0.507396410 0.186302410 0.337791170
0.391127730 0.149823330 0.660911200
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.846956230 0.719929980 0.584575500
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.887442620 0.980250180 0.593621270
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692934180 0.906428420 0.519195710
0.775356140 0.622372230 0.359647080
0.678706940 0.569635330 0.642633200
0.519321740 0.681792840 0.334086530
0.430072000 0.586190840 0.678386800
0.570601440 0.341317320 0.688917050
0.537591070 0.259476460 0.579518530
0.826314130 0.773529190 0.698078850
0.123919020 0.364985220 0.672292170
0.186334870 0.648839650 0.635171360
0.632988980 0.545704090 0.755929710
0.398639980 0.652211280 0.796767390
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
0.615587000 0.224025220 0.557285770
0.077286370 0.012772740 0.618814780
0.769670970 0.855081760 0.694526030
0.150488950 0.268270210 0.674640710
0.137505340 0.609580110 0.667511650
0.732037620 0.543781150 0.760269870
0.494548140 0.628483350 0.801760090
0.393424760 0.657643840 0.754709090
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
0.29948414 0.08725604 0.60769962
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34443196 0.34495991 0.53606570
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33755944 0.58963877 0.61898937
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34649711 0.83635224 0.53929960
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81414486 0.12316336 0.61702346
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83873747 0.35480705 0.53603232
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82289092 0.65424581 0.64881927
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84218622 0.85778958 0.54440148
0.96734789 0.38701380 0.65085766
0.54176308 0.21221448 0.64730163
0.57649633 0.50888994 0.69183637
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29714804 0.18553060 0.55095285
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35868069 0.43550829 0.59461543
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19808753 0.40746958 0.51328962
0.26646985 0.07059627 0.35616140
0.14796396 0.07049715 0.63623041
0.01314340 0.14503723 0.33599346
0.89483707 0.23241960 0.65911723
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38728515 0.68870524 0.56633803
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37423959 0.94432595 0.59086417
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18699534 0.85628785 0.51926978
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92570463 0.53707292 0.67989392
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78535955 0.20305596 0.55661174
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92552425 0.42929179 0.58567437
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70561524 0.43629364 0.51436149
0.75794043 0.09784713 0.35969743
0.66738637 0.09627051 0.65010218
0.50739641 0.18630241 0.33779117
0.39112773 0.14982333 0.66091120
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84695623 0.71992998 0.58457550
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88744262 0.98025018 0.59362127
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69293418 0.90642842 0.51919571
0.77535614 0.62237223 0.35964708
0.67870694 0.56963533 0.64263320
0.51932174 0.68179284 0.33408653
0.43007200 0.58619084 0.67838680
0.57060144 0.34131732 0.68891705
0.53759107 0.25947646 0.57951853
0.82631413 0.77352919 0.69807885
0.12391902 0.36498522 0.67229217
0.18633487 0.64883965 0.63517136
0.63298898 0.54570409 0.75592971
0.39863998 0.65221128 0.79676739
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
0.61558700 0.22402522 0.55728577
0.07728637 0.01277274 0.61881478
0.76967097 0.85508176 0.69452603
0.15048895 0.26827021 0.67464071
0.13750534 0.60958011 0.66751165
0.73203762 0.54378115 0.76026987
0.49454814 0.62848335 0.80176009
0.39342476 0.65764384 0.75470909
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.91826930 0.85025078 14.23699223
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35625524 3.36139975 12.55877568
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28928720 5.74562886 14.50148488
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37637872 8.14968386 12.63453845
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93328804 1.20014319 14.45542817
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.17292630 3.45735343 12.55799366
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.01851245 6.37518053 15.20033024
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20653203 8.35857616 12.75406366
9.42614739 3.77118631 15.24808498
5.27911282 2.06788580 15.16477545
5.61756472 4.95878642 16.20812109
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.89550559 1.80786954 12.90754706
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49509942 4.24373214 13.93046002
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.93022828 3.97051398 12.02518496
2.59656749 0.68791265 8.34403531
1.44180817 0.68694679 14.90540245
0.12807350 1.41328918 7.87154726
8.71957876 2.26477096 15.44158755
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77383043 6.71096424 13.26798614
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.64671032 9.20181424 13.84257670
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82214243 8.34394282 12.16528624
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.02036214 5.23341040 15.92833719
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65279477 1.97864225 13.04012173
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.01860446 4.18315658 13.72099172
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87574070 4.25138484 12.05029639
7.38561409 0.95345375 8.42687629
6.50322635 0.93809066 15.23038584
4.94423299 1.81539030 7.91366344
3.81127376 1.45992647 15.48361610
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.25301253 7.01522810 13.69524775
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64752487 9.55187143 13.90716915
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75217239 8.83252858 12.16355095
7.55531834 6.06459417 8.42569670
6.61353761 5.55070894 15.05540497
5.06043722 6.64360761 7.82687232
4.19075919 5.71203113 15.89302887
5.56012302 3.32590519 16.13972819
5.23845942 2.52842166 13.57677467
8.05186930 7.53751596 16.35436791
1.20750658 3.55653278 15.75024583
1.81570660 6.32250118 14.88059137
6.16804718 5.31751528 17.70967935
3.88447553 6.35535542 18.66641145
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
5.99847672 2.18297343 13.05591269
0.75310312 0.12446167 14.49739465
7.49992023 8.33219030 16.27113358
1.46641249 2.61411077 15.80526667
1.33989603 5.93994366 15.63824933
7.13320882 5.29877754 17.81135923
4.81903533 6.12414288 18.78337883
3.83365676 6.40829202 17.68108305
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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 1348
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) : 0.4236735E+04 (-0.2386778E+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 = 46291.79518544
-Hartree energ DENC = -76394.70236842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17752330
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01759818
eigenvalues EBANDS = -1933.61242134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.73543356 eV
energy without entropy = 4236.71783538 energy(sigma->0) = 4236.72956750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4668107E+04 (-0.4567893E+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 = 46291.79518544
-Hartree energ DENC = -76394.70236842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17752330
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02427643
eigenvalues EBANDS = -6601.72573488
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.37120173 eV
energy without entropy = -431.39547816 energy(sigma->0) = -431.37929387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5118730E+03 (-0.5096785E+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 = 46291.79518544
-Hartree energ DENC = -76394.70236842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17752330
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01208870
eigenvalues EBANDS = -7113.58650629
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.24416087 eV
energy without entropy = -943.25624956 energy(sigma->0) = -943.24819043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1215286E+02 (-0.1210774E+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 = 46291.79518544
-Hartree energ DENC = -76394.70236842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17752330
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01201714
eigenvalues EBANDS = -7125.73929746
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.39702359 eV
energy without entropy = -955.40904073 energy(sigma->0) = -955.40102931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3989641E+00 (-0.3984409E+00)
number of electron 559.9999707 magnetization
augmentation part 51.8822788 magnetization
Broyden mixing:
rms(total) = 0.81257E+01 rms(broyden)= 0.81200E+01
rms(prec ) = 0.84369E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46291.79518544
-Hartree energ DENC = -76394.70236842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17752330
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01200088
eigenvalues EBANDS = -7126.13824530
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.79598770 eV
energy without entropy = -955.80798858 energy(sigma->0) = -955.79998799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079746E+03 (-0.4701729E+02)
number of electron 559.9999756 magnetization
augmentation part 42.2469044 magnetization
Broyden mixing:
rms(total) = 0.37647E+01 rms(broyden)= 0.37624E+01
rms(prec ) = 0.37974E+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 = 46291.79518544
-Hartree energ DENC = -77696.73895222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.08511594
PAW double counting = 45926.17461389 -45529.53646979
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5776.32961594
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.82135588 eV
energy without entropy = -847.83295170 energy(sigma->0) = -847.82522116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4650654E+00 (-0.1444020E+01)
number of electron 559.9999759 magnetization
augmentation part 41.5661826 magnetization
Broyden mixing:
rms(total) = 0.14615E+01 rms(broyden)= 0.14613E+01
rms(prec ) = 0.14894E+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 = 46291.79518544
-Hartree energ DENC = -77903.87787368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.26323925
PAW double counting = 65624.91963740 -65227.95996819
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5580.22527756
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.35629050 eV
energy without entropy = -847.36788635 energy(sigma->0) = -847.36015579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3358029E+00 (-0.9638561E-01)
number of electron 559.9999758 magnetization
augmentation part 41.7795137 magnetization
Broyden mixing:
rms(total) = 0.59291E+00 rms(broyden)= 0.59290E+00
rms(prec ) = 0.61017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
1.0864 1.0864 2.4986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46291.79518544
-Hartree energ DENC = -77999.28407602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.22273073
PAW double counting = 75673.86559105 -75276.96572352
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.38296210
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02048757 eV
energy without entropy = -847.03208342 energy(sigma->0) = -847.02435285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4749379E-01 (-0.4064884E-01)
number of electron 559.9999758 magnetization
augmentation part 41.7047410 magnetization
Broyden mixing:
rms(total) = 0.85411E-01 rms(broyden)= 0.85365E-01
rms(prec ) = 0.96007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4993
2.5212 1.0374 1.0374 1.4013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46291.79518544
-Hartree energ DENC = -78121.75964880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12426978
PAW double counting = 83513.22003635 -83116.89430037
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5371.18730303
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97299377 eV
energy without entropy = -846.98458963 energy(sigma->0) = -846.97685906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6863296E-02 (-0.7442897E-02)
number of electron 559.9999758 magnetization
augmentation part 41.6610985 magnetization
Broyden mixing:
rms(total) = 0.59914E-01 rms(broyden)= 0.59884E-01
rms(prec ) = 0.68033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3815
2.5537 1.6573 1.0269 1.0269 0.6428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46291.79518544
-Hartree energ DENC = -78144.46897644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68193830
PAW double counting = 83089.59154603 -82693.22969663
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5349.07862061
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97985707 eV
energy without entropy = -846.99145293 energy(sigma->0) = -846.98372236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.7173936E-04 (-0.6794010E-03)
number of electron 559.9999758 magnetization
augmentation part 41.6747554 magnetization
Broyden mixing:
rms(total) = 0.34189E-01 rms(broyden)= 0.34186E-01
rms(prec ) = 0.42908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.5060 2.2324 1.0348 1.0348 1.0054 1.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46291.79518544
-Hartree energ DENC = -78154.67528253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78238109
PAW double counting = 82879.00396686 -82482.56154630
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5339.05340021
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97992881 eV
energy without entropy = -846.99152467 energy(sigma->0) = -846.98379409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1527785E-02 (-0.6926299E-03)
number of electron 559.9999758 magnetization
augmentation part 41.6749516 magnetization
Broyden mixing:
rms(total) = 0.11903E-01 rms(broyden)= 0.11891E-01
rms(prec ) = 0.20944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
2.9460 2.5233 1.1451 1.1451 0.8989 0.9206 0.9206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46291.79518544
-Hartree energ DENC = -78171.06885768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92352962
PAW double counting = 82558.40757477 -82161.89998457
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5322.86767103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98145659 eV
energy without entropy = -846.99305246 energy(sigma->0) = -846.98532188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3818356E-02 (-0.4547163E-03)
number of electron 559.9999758 magnetization
augmentation part 41.6801831 magnetization
Broyden mixing:
rms(total) = 0.13514E-01 rms(broyden)= 0.13508E-01
rms(prec ) = 0.17583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5027
3.1245 2.5427 1.1353 1.1353 1.1467 1.1467 0.8953 0.8953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46291.79518544
-Hartree energ DENC = -78183.43333668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99219728
PAW double counting = 82453.96687780 -82057.40898508
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5310.62598056
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98527495 eV
energy without entropy = -846.99687081 energy(sigma->0) = -846.98914024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4472311E-02 (-0.3027065E-03)
number of electron 559.9999758 magnetization
augmentation part 41.6801152 magnetization
Broyden mixing:
rms(total) = 0.93884E-02 rms(broyden)= 0.93800E-02
rms(prec ) = 0.12179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5798
3.4512 2.4816 2.0483 1.1338 1.1338 0.8987 1.0414 1.0149 1.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46291.79518544
-Hartree energ DENC = -78190.57653558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01579898
PAW double counting = 82504.38943057 -82107.82991491
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5303.51247861
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98974726 eV
energy without entropy = -847.00134312 energy(sigma->0) = -846.99361255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4623290E-02 (-0.1097503E-03)
number of electron 559.9999758 magnetization
augmentation part 41.6776051 magnetization
Broyden mixing:
rms(total) = 0.33624E-02 rms(broyden)= 0.33562E-02
rms(prec ) = 0.53851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7041
4.7807 2.7536 2.4954 1.0898 1.0898 1.0717 1.0717 0.9062 0.9062 0.8760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46291.79518544
-Hartree energ DENC = -78198.25887873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05066904
PAW double counting = 82593.37256049 -82196.82157427
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5295.86109937
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99437055 eV
energy without entropy = -847.00596641 energy(sigma->0) = -846.99823584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2488737E-02 (-0.4359012E-04)
number of electron 559.9999758 magnetization
augmentation part 41.6764981 magnetization
Broyden mixing:
rms(total) = 0.36858E-02 rms(broyden)= 0.36845E-02
rms(prec ) = 0.43750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7182
5.3229 2.8295 2.4714 1.0475 1.0475 1.2507 1.0132 1.0132 1.1003 0.8643
0.9394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46291.79518544
-Hartree energ DENC = -78202.68096334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05532848
PAW double counting = 82619.39216416 -82222.84524849
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5291.44209239
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99685929 eV
energy without entropy = -847.00845515 energy(sigma->0) = -847.00072457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1100652E-02 (-0.2160936E-04)
number of electron 559.9999758 magnetization
augmentation part 41.6765946 magnetization
Broyden mixing:
rms(total) = 0.25479E-02 rms(broyden)= 0.25461E-02
rms(prec ) = 0.30250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7047
5.5969 2.8218 2.4544 1.4303 1.0127 1.0127 1.1721 1.1721 1.0487 1.0487
0.8432 0.8432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46291.79518544
-Hartree energ DENC = -78203.82612628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04964397
PAW double counting = 82602.85034437 -82206.30404162
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5290.29173266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99795994 eV
energy without entropy = -847.00955580 energy(sigma->0) = -847.00182523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.7008067E-03 (-0.3130415E-05)
number of electron 559.9999758 magnetization
augmentation part 41.6768805 magnetization
Broyden mixing:
rms(total) = 0.13922E-02 rms(broyden)= 0.13919E-02
rms(prec ) = 0.17754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8479
6.7209 3.1605 2.4936 2.4936 0.9712 0.9712 1.1757 1.1757 0.8728 1.0176
1.0176 0.9762 0.9762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46291.79518544
-Hartree energ DENC = -78204.50660988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04655602
PAW double counting = 82591.90283263 -82195.35680113
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.60859068
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99866074 eV
energy without entropy = -847.01025661 energy(sigma->0) = -847.00252603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5666000E-03 (-0.4078035E-05)
number of electron 559.9999758 magnetization
augmentation part 41.6772016 magnetization
Broyden mixing:
rms(total) = 0.69129E-03 rms(broyden)= 0.69049E-03
rms(prec ) = 0.85860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8538
7.0443 3.4478 2.6146 2.4912 0.9898 0.9898 1.1998 1.1998 1.0215 1.0215
1.0987 1.0987 0.8678 0.8678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46291.79518544
-Hartree energ DENC = -78205.25150870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04425509
PAW double counting = 82585.96294585 -82189.41761053
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.86126135
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99922734 eV
energy without entropy = -847.01082321 energy(sigma->0) = -847.00309263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.1154905E-03 (-0.3072223E-05)
number of electron 559.9999758 magnetization
augmentation part 41.6769202 magnetization
Broyden mixing:
rms(total) = 0.65941E-03 rms(broyden)= 0.65834E-03
rms(prec ) = 0.73804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8225
7.3280 3.6157 2.8227 2.4822 1.2256 1.2256 0.9815 0.9815 1.2371 0.9129
0.9129 1.0238 1.0107 0.7890 0.7890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46291.79518544
-Hartree energ DENC = -78205.44420868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04692092
PAW double counting = 82587.18196403 -82190.63669016
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.67128124
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99934283 eV
energy without entropy = -847.01093870 energy(sigma->0) = -847.00320812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3840244E-04 (-0.3694070E-06)
number of electron 559.9999758 magnetization
augmentation part 41.6770736 magnetization
Broyden mixing:
rms(total) = 0.58909E-03 rms(broyden)= 0.58905E-03
rms(prec ) = 0.63598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8253
7.3688 3.7981 2.8254 2.4521 1.7741 0.9720 0.9720 1.1872 1.1872 1.0502
1.0502 0.8584 0.8797 0.8797 0.9745 0.9745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46291.79518544
-Hartree energ DENC = -78205.50790009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04675946
PAW double counting = 82586.44680329 -82189.90038758
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.60860861
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99938124 eV
energy without entropy = -847.01097710 energy(sigma->0) = -847.00324653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1902949E-04 (-0.1981866E-06)
number of electron 559.9999758 magnetization
augmentation part 41.6771156 magnetization
Broyden mixing:
rms(total) = 0.28489E-03 rms(broyden)= 0.28480E-03
rms(prec ) = 0.31945E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9014
7.7573 4.6798 2.9526 2.4966 2.2736 0.9924 0.9924 1.1738 1.1738 0.9957
0.9957 1.0259 1.0259 1.0812 0.9986 0.8541 0.8541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46291.79518544
-Hartree energ DENC = -78205.55423772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04729893
PAW double counting = 82588.90177451 -82192.35484818
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.56334009
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99940027 eV
energy without entropy = -847.01099613 energy(sigma->0) = -847.00326556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8589996E-05 (-0.1697441E-06)
number of electron 559.9999758 magnetization
augmentation part 41.6771156 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46291.79518544
-Hartree energ DENC = -78205.62278943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04818101
PAW double counting = 82589.53395858 -82192.98680833
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.49590297
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99940886 eV
energy without entropy = -847.01100472 energy(sigma->0) = -847.00327415
--------------------------------------------------------------------------------------------------------
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 -90.3464 2 -90.3188 3 -90.2745 4 -89.9510 5 -90.0858
6 -90.2275 7 -90.4456 8 -90.1918 9 -90.2548 10 -90.2408
11 -89.9237 12 -90.4806 13 -90.2149 14 -90.3888 15 -90.4861
16 -90.3012 17 -91.2497 18 -89.9655 19 -90.4364 20 -90.1994
21 -90.5221 22 -90.2673 23 -90.1851 24 -90.7273 25 -89.9450
26 -90.6304 27 -90.1932 28 -91.2352 29 -90.8266 30 -90.7070
31 -90.5445 32 -75.4353 33 -76.3861 34 -76.1642 35 -76.0279
36 -76.4473 37 -76.1501 38 -76.1537 39 -75.9755 40 -76.0629
41 -76.2796 42 -76.0717 43 -75.7302 44 -76.2217 45 -76.3512
46 -76.2249 47 -76.8112 48 -75.4624 49 -75.9941 50 -76.1125
51 -76.2375 52 -76.4147 53 -76.2021 54 -76.1720 55 -76.2320
56 -76.0508 57 -76.3807 58 -76.0519 59 -76.3860 60 -76.1342
61 -76.0834 62 -76.5588 63 -75.4653 64 -76.5502 65 -76.1464
66 -76.9958 67 -76.5010 68 -76.4624 69 -76.1282 70 -76.6644
71 -76.0739 72 -76.4056 73 -76.0587 74 -76.5912 75 -76.2991
76 -76.8401 77 -76.3135 78 -76.4304 79 -75.4884 80 -76.1392
81 -76.0980 82 -76.5814 83 -76.4833 84 -76.2774 85 -76.1738
86 -77.0171 87 -76.0495 88 -76.5693 89 -76.0413 90 -76.5493
91 -76.1987 92 -76.3212 93 -76.2077 94 -76.3881 95 -76.6241
96 -76.6115 97 -76.3841 98 -76.4133 99 -76.0537 100 -76.4438
101 -74.4684 102 -38.9225 103 -40.6534 104 -38.9570 105 -40.6069
106 -38.9372 107 -40.7035 108 -38.9636 109 -40.6831 110 -40.5173
111 -40.3436 112 -40.6350 113 -40.2969 114 -40.1449 115 -40.6869
116 -38.5286 117 -38.3980
E-fermi : -1.0324 XC(G=0): -6.1402 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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250 -3.3094 2.00000
251 -3.2780 2.00000
252 -3.2666 2.00000
253 -3.2514 2.00000
254 -3.2150 2.00000
255 -3.2005 2.00000
256 -3.1845 2.00000
257 -3.1503 2.00000
258 -3.1359 2.00000
259 -3.1117 2.00000
260 -3.0927 2.00000
261 -3.0691 2.00000
262 -3.0602 2.00000
263 -3.0438 2.00000
264 -3.0180 2.00000
265 -3.0066 2.00000
266 -2.9786 2.00000
267 -2.9613 2.00000
268 -2.9281 2.00000
269 -2.8877 2.00000
270 -2.8578 2.00000
271 -2.8226 2.00000
272 -2.7586 2.00000
273 -2.7229 2.00000
274 -2.7022 2.00000
275 -2.6677 2.00000
276 -2.5577 2.00000
277 -2.5017 2.00000
278 -2.4784 2.00000
279 -2.4237 2.00000
280 -1.2008 1.99992
281 2.5164 -0.00000
282 3.1353 -0.00000
283 3.6255 -0.00000
284 4.0509 -0.00000
285 4.3509 0.00000
286 4.4750 0.00000
287 4.5082 0.00000
288 4.5399 0.00000
289 4.6098 0.00000
290 4.8292 0.00000
291 4.8556 0.00000
292 5.1416 0.00000
293 5.1505 0.00000
294 5.1785 0.00000
295 5.2330 0.00000
296 5.2746 0.00000
297 5.3392 0.00000
298 5.3898 0.00000
299 5.4503 0.00000
300 5.5067 0.00000
301 5.6037 0.00000
302 5.6236 0.00000
303 5.7000 0.00000
304 5.7422 0.00000
305 5.8499 0.00000
306 5.9052 0.00000
307 5.9721 0.00000
308 6.0035 0.00000
309 6.0714 0.00000
310 6.1225 0.00000
311 6.1894 0.00000
312 6.2140 0.00000
313 6.2186 0.00000
314 6.2551 0.00000
315 6.3166 0.00000
316 6.3347 0.00000
317 6.3570 0.00000
318 6.4056 0.00000
319 6.4429 0.00000
320 6.4987 0.00000
321 6.5264 0.00000
322 6.5580 0.00000
323 6.5678 0.00000
324 6.6042 0.00000
325 6.6150 0.00000
326 6.6517 0.00000
327 6.6824 0.00000
328 6.7318 0.00000
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331 6.8006 0.00000
332 6.8245 0.00000
333 6.8472 0.00000
334 6.8746 0.00000
335 6.8848 0.00000
336 6.9328 0.00000
337 6.9731 0.00000
338 7.0014 0.00000
339 7.0463 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9887 2.00000
3 -21.8327 2.00000
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5 -21.7246 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
19.214 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
13.355 -7.077 0.197 0.019 0.075 -0.081 -0.009 -0.033
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0.075 -0.041 -0.120 0.022 5.975 0.046 -0.009 -1.964
-0.081 0.046 -1.968 -0.015 0.046 0.667 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 57959.20140 57792.72392-69460.31885 -55.01262 451.94821 -211.46026
Hartree 67863.66713 67488.17821-57146.10331 9.21225 478.30420 -141.53100
E(xc) -2611.07832 -2609.76777 -2611.26631 0.69137 -0.13344 -0.48629
Local ************************118700.94306 58.24513 -950.95756 318.97019
n-local -799.94620 -794.55568 -780.92361 -10.70229 -4.34894 0.81121
augment 334.99401 332.19980 329.79937 0.42948 1.71825 2.03818
Kinetic 10527.93591 10481.54599 10444.05092 4.40286 25.73348 28.97433
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.3660376 -23.9194807 -40.2215213 7.2661736 2.2642069 -2.6836307
in kB -11.7875017 -17.2278059 -28.9692143 5.2334008 1.6307761 -1.9328625
external PRESSURE = -19.3281740 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
-----------------------------------------------------------------------------------------------
0.489E+01 0.114E+02 0.740E+02 -.438E+01 -.105E+02 -.740E+02 -.471E+00 -.790E+00 -.166E-01 -.524E-04 -.114E-03 -.236E-03
0.235E+01 0.785E+01 0.232E+03 -.251E+01 -.765E+01 -.232E+03 0.768E-01 -.262E+00 -.295E+00 0.100E-04 -.385E-04 0.210E-03
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0.243E+01 -.907E+01 0.509E+03 -.276E+01 0.117E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 0.415E-05 -.250E-04 0.128E-03
0.179E+02 -.535E+00 -.764E+02 -.151E+02 0.189E+01 0.770E+02 -.292E+01 -.816E+00 -.123E+01 -.102E-03 -.447E-04 -.424E-03
0.816E+01 0.296E+00 0.376E+03 -.798E+01 -.109E+00 -.376E+03 -.184E+00 -.173E+00 0.302E+00 -.293E-04 -.587E-04 0.436E-03
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-.145E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.349E-05 -.484E-04 -.343E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 0.608E-05 -.473E-04 -.607E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.197E-04 -.167E-04 -.121E-04
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.798E-05 0.641E-04 -.134E-03
-.353E+02 0.363E+02 -.270E+02 0.412E+02 -.390E+02 0.227E+02 -.593E+01 0.266E+01 0.430E+01 0.284E-04 -.549E-04 -.157E-04
0.441E+02 0.549E+02 -.983E+02 -.499E+02 -.596E+02 0.951E+02 0.581E+01 0.465E+01 0.318E+01 -.206E-04 -.946E-04 0.448E-04
0.439E+02 -.787E+02 -.146E+03 -.486E+02 0.856E+02 0.146E+03 0.465E+01 -.689E+01 0.441E+00 -.889E-04 -.415E-04 0.137E-03
-.238E+02 0.753E+02 -.164E+03 0.261E+02 -.831E+02 0.165E+03 -.234E+01 0.780E+01 -.575E+00 0.372E-04 0.368E-05 0.271E-03
0.338E+02 0.266E+01 -.201E+03 -.380E+02 -.577E+01 0.208E+03 0.423E+01 0.311E+01 -.644E+01 0.151E-05 0.250E-04 0.340E-03
-.912E+02 0.106E+01 -.161E+03 0.996E+02 -.106E+01 0.162E+03 -.827E+01 0.763E-01 -.115E+01 -.469E-04 0.439E-04 0.180E-03
-.622E+02 0.240E+01 -.134E+03 0.705E+02 -.450E+01 0.136E+03 -.807E+01 0.202E+01 -.118E+01 -.152E-03 0.403E-04 0.136E-03
0.277E+02 -.299E+02 -.654E+02 -.286E+02 0.304E+02 0.583E+02 0.631E+00 -.472E+00 0.778E+01 -.869E-04 0.528E-04 0.299E-03
-----------------------------------------------------------------------------------------------
-.141E+03 -.362E+02 0.100E+03 -.178E-13 0.924E-13 0.327E-12 0.141E+03 0.363E+02 -.100E+03 -.378E-03 0.528E-03 0.239E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.040688 0.112562 0.016820
3.63426 1.19171 7.19257 -0.080677 -0.055502 -0.100250
2.91827 0.85025 14.23699 -0.005115 0.001089 -0.014625
0.97123 3.85722 3.50329 -0.010845 -0.026820 -0.043508
0.90298 3.70573 10.83359 -0.049811 0.537935 -0.603568
3.41744 3.59745 5.35298 -0.004913 0.013295 -0.098649
3.35626 3.36140 12.55878 -0.056615 -0.048554 -0.003184
1.24822 6.13428 8.94548 -0.105743 -0.190864 0.230240
3.69168 6.06675 7.18110 -0.044274 0.003798 0.024700
3.28929 5.74563 14.50148 -0.001170 -0.056306 -0.010146
1.09875 8.71490 3.43082 -0.001491 -0.013282 -0.057843
0.85291 8.51974 10.85694 0.469622 -0.385702 -0.034161
3.49687 8.47842 5.34982 -0.015321 -0.037597 -0.102818
3.37638 8.14968 12.63454 -0.036946 0.078106 0.011736
6.08082 1.67149 9.05690 0.023768 -0.042099 -0.247762
8.46497 0.94761 7.21716 0.068154 -0.032137 -0.138589
7.93329 1.20014 14.45543 0.003766 0.002989 0.024847
5.80672 3.57953 3.47663 0.042678 -0.014145 -0.031056
5.83939 4.12208 10.79654 -0.251384 0.870555 -0.205913
8.24510 3.37049 5.37307 0.018075 0.064902 -0.102019
8.17293 3.45735 12.55799 0.003462 0.002869 0.008674
6.15272 6.59847 9.01979 -0.057749 -0.093501 0.089320
8.52731 5.87548 7.14392 0.072039 0.016322 0.007239
8.01851 6.37518 15.20033 -0.056271 -0.022143 -0.011978
5.87792 8.45681 3.45466 0.041287 -0.007705 -0.020100
5.74215 8.99612 10.84903 0.380133 -0.660144 0.571013
8.34349 8.26946 5.30158 -0.000169 0.008549 -0.125373
8.20653 8.35858 12.75406 0.025911 -0.034619 0.005820
9.42615 3.77119 15.24808 -0.011035 -0.013005 0.013122
5.27911 2.06789 15.16478 0.018126 0.040889 -0.014676
5.61756 4.95879 16.20812 -0.122062 0.062937 -0.181361
0.68906 0.15158 2.41805 -0.010951 -0.018687 0.026446
0.78567 0.28331 10.26951 -0.076743 -0.057908 0.071309
2.92915 2.34931 6.28508 0.006120 0.001121 0.045606
2.89551 1.80787 12.90755 -0.016831 0.015218 0.034516
1.49618 2.62137 2.51760 0.004035 0.040004 0.017564
1.51343 2.69829 9.71899 -0.031010 -0.182305 -0.074429
4.06631 4.77389 6.27283 0.022983 -0.068086 -0.001937
3.49510 4.24373 13.93046 0.083899 -0.005502 0.037778
4.52441 3.01355 4.30959 0.028799 -0.022732 0.021242
4.36128 3.65678 11.25752 -0.441156 -0.652261 1.121250
2.16173 4.24702 4.55125 -0.035536 0.019744 0.028438
1.93023 3.97051 12.02518 0.018701 0.021477 -0.010955
2.59657 0.68791 8.34404 0.014591 -0.006330 0.000356
1.44181 0.68695 14.90540 0.019340 -0.002250 0.015960
0.12807 1.41329 7.87155 -0.026538 0.021046 -0.002796
8.71958 2.26477 15.44159 0.023231 -0.006113 -0.020372
0.48642 5.07362 2.56712 -0.004939 -0.018846 0.031442
0.68239 5.13945 10.10047 -0.292201 0.163504 -0.476126
2.99592 7.23511 6.28094 -0.012646 0.046807 -0.000558
3.77383 6.71096 13.26799 -0.000601 -0.044464 -0.033387
1.60715 7.43449 2.49554 0.002867 0.005409 0.028832
1.39514 7.58721 9.65202 -0.061413 0.130007 -0.050536
4.10124 9.67208 6.28252 0.021005 -0.019516 0.034967
3.64671 9.20181 13.84258 -0.003527 0.024529 0.005359
4.63566 7.89038 4.34491 0.010368 0.003906 0.040237
4.27747 8.48321 11.32740 0.203835 -0.045121 -0.075456
2.26703 9.11407 4.49902 -0.012446 0.025394 0.042230
1.82214 8.34394 12.16529 0.010333 0.048031 -0.003376
2.69151 5.62938 8.39388 0.068110 0.018040 -0.066405
0.27148 6.26216 7.65740 -0.017534 0.059121 -0.080223
9.02036 5.23341 15.92834 -0.044109 -0.023265 -0.026166
5.42859 9.62889 2.44543 0.011843 -0.013931 0.018962
5.59987 0.78541 10.34024 0.073736 -0.063451 0.266079
7.95691 1.90265 6.00586 -0.025967 0.017788 0.052275
7.65279 1.97864 13.04012 -0.010364 -0.003816 0.000105
6.33020 2.31104 2.53359 -0.014502 0.025833 0.014424
6.41125 3.16724 9.60722 0.084332 -0.051732 0.211695
8.55761 4.33848 6.64003 -0.013975 -0.087064 -0.025500
9.01860 4.18316 13.72099 0.022377 0.000502 0.003852
9.49345 3.21236 4.35201 0.045345 -0.033640 0.011677
9.21417 3.18482 11.40914 1.089967 -0.324742 -1.750496
6.97112 3.95283 4.55476 -0.038412 0.012438 0.023346
6.87574 4.25138 12.05030 -0.004189 0.001514 -0.000214
7.38561 0.95345 8.42688 -0.096350 0.026872 0.095385
6.50323 0.93809 15.23039 -0.008331 -0.002021 -0.043588
4.94423 1.81539 7.91366 0.084062 0.016213 0.102250
3.81127 1.45993 15.48362 -0.011878 0.004387 -0.028615
5.39188 4.76836 2.47371 -0.006176 -0.005883 -0.001118
5.71996 5.64559 10.25988 -0.202382 0.060574 -0.332972
8.04192 6.78240 5.88734 -0.034379 0.038214 0.011595
8.25301 7.01523 13.69525 0.023837 -0.001046 0.006259
6.37031 7.17392 2.51569 0.011900 0.021508 0.020234
6.31022 8.09821 9.62411 -0.008943 0.138652 -0.028590
8.65981 9.20799 6.59356 0.011916 -0.016240 0.033440
8.64752 9.55187 13.90717 -0.000568 0.011234 -0.029833
9.59077 8.13619 4.28109 0.057472 -0.027423 0.028745
9.11864 8.07752 11.38299 -0.605360 0.569163 1.472470
7.07350 8.86620 4.48648 -0.048090 0.039550 0.008753
6.75217 8.83253 12.16355 0.022067 0.008580 0.026602
7.55532 6.06459 8.42570 -0.029866 -0.004950 0.008123
6.61354 5.55071 15.05540 0.028024 0.019247 -0.040199
5.06044 6.64361 7.82687 0.017059 0.024799 -0.033508
4.19076 5.71203 15.89303 0.159213 -0.025113 0.081673
5.56012 3.32591 16.13973 0.061268 0.022594 -0.041175
5.23846 2.52842 13.57677 0.003408 -0.070478 -0.015388
8.05187 7.53752 16.35437 -0.040400 -0.079793 -0.047318
1.20751 3.55653 15.75025 0.016821 -0.021377 0.007780
1.81571 6.32250 14.88059 -0.069110 -0.016048 -0.017708
6.16805 5.31752 17.70968 -0.012532 0.024445 -0.053269
3.88448 6.35536 18.66641 -0.482533 0.292384 -0.392260
0.99677 1.09538 2.51430 0.003761 -0.014983 -0.014994
1.93781 2.90544 1.70088 0.007944 -0.015095 -0.008094
0.92650 5.96792 2.56807 0.010677 0.010878 -0.013478
2.03831 7.68318 1.66149 0.000916 -0.017148 0.000481
5.76374 0.82128 2.53251 0.003475 -0.014479 -0.029365
6.70644 2.57656 1.67841 -0.000019 -0.011536 0.000360
5.76637 5.69054 2.53888 0.013432 0.017569 -0.013281
6.75992 7.42664 1.66255 0.003828 -0.020274 0.002070
5.99848 2.18297 13.05591 -0.009153 0.003507 -0.047906
0.75310 0.12446 14.49739 0.025863 0.005018 -0.002850
7.49992 8.33219 16.27113 -0.019585 -0.044483 -0.054745
1.46641 2.61411 15.80527 0.033559 -0.014179 0.010351
1.33990 5.93994 15.63825 0.040535 0.004697 0.111784
7.13321 5.29878 17.81136 0.119151 0.066723 0.098162
4.81904 6.12414 18.78338 0.216138 -0.085622 0.190845
3.83366 6.40829 17.68108 -0.257015 0.049021 0.609923
-----------------------------------------------------------------------------------
total drift: 0.035400 0.070067 0.004398
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9994088569 eV
energy without entropy= -847.0110047213 energy(sigma->0) = -847.00327415
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.472 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.970 0.494 2.087
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 2.119
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.466 2.028
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.903 0.442 1.948
29 0.625 0.959 0.476 2.060
30 0.628 0.978 0.494 2.101
31 0.626 0.972 0.491 2.088
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 4.227
35 1.237 2.977 0.006 4.219
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 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
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 2.959 0.006 4.201
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 2.989 0.006 4.229
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 2.990 0.007 4.238
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 2.994 0.007 4.243
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 2.996 0.007 4.244
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 1.237 2.997 0.006 4.241
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 2.977 0.005 4.212
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 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.962 0.006 4.207
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 1.241 2.981 0.007 4.229
93 1.231 3.007 0.005 4.242
94 1.237 2.972 0.006 4.215
95 1.233 2.993 0.005 4.231
96 1.244 2.985 0.010 4.240
97 1.243 2.956 0.010 4.209
98 1.245 2.959 0.011 4.216
99 1.242 2.965 0.010 4.218
100 1.242 2.967 0.011 4.219
101 1.250 2.935 0.015 4.200
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 0.153
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.152 0.006 0.000 0.158
116 0.157 0.006 0.000 0.164
117 0.153 0.006 0.000 0.158
--------------------------------------------------
tot 108.14 239.34 16.13 363.61
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1058.993
User time (sec): 868.251
System time (sec): 190.742
Elapsed time (sec): 1059.241
Maximum memory used (kb): 944176.
Average memory used (kb): N/A
Minor page faults: 304087
Major page faults: 0
Voluntary context switches: 22822