iterations/neb0_image03_iter72_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 22:58:30
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- 43 1.64 39 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 55 1.62 51 1.62 59 1.63
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 0.822 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 0.212 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.575 0.509 0.692- 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 1.63 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 1.57 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 0.668 0.096 0.650- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.391 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 0.906 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 1.61 31 1.63
96 0.538 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 0.541 0.757- 115 0.97 31 1.65
101 0.400 0.655 0.795- 117 0.97 116 0.98
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 0.135 0.610 0.666- 99 0.97
115 0.734 0.541 0.761- 100 0.97
116 0.495 0.626 0.801- 101 0.98
117 0.395 0.658 0.753- 101 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.299927000 0.087143040 0.607843950
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344176730 0.344936130 0.536085870
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336963700 0.589797340 0.619097910
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346617540 0.836560110 0.539352360
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814181220 0.123012370 0.617034410
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838598580 0.354517290 0.536036980
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.822157860 0.654866900 0.649230840
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.842118330 0.857717470 0.544462150
0.966939330 0.387004250 0.650863020
0.541859360 0.212463200 0.647589690
0.574993070 0.508595440 0.692477750
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.298151530 0.185458090 0.551142260
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358403700 0.435976480 0.594568170
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197982340 0.407223870 0.513289930
0.266469850 0.070596270 0.356161400
0.148343740 0.070669360 0.636286930
0.013143400 0.145037230 0.335993460
0.894906020 0.232332470 0.658987840
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387440500 0.688684820 0.566438830
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.374584550 0.944389210 0.590884890
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187201790 0.856504760 0.519241190
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925785100 0.537334200 0.679736260
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785344540 0.202464000 0.556462160
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.924847060 0.429141030 0.585755180
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705588930 0.436284470 0.514397420
0.757940430 0.097847130 0.359697430
0.667580650 0.096422480 0.650235130
0.507396410 0.186302410 0.337791170
0.391484850 0.149080600 0.661136930
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.845817660 0.719810430 0.584733570
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.887079360 0.980012130 0.593665410
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692912850 0.906494010 0.519216380
0.775356140 0.622372230 0.359647080
0.678023800 0.570672850 0.643891400
0.519321740 0.681792840 0.334086530
0.429710040 0.585655080 0.678653620
0.569286210 0.341090820 0.689533540
0.538492500 0.260992830 0.579936830
0.827145210 0.774699320 0.698128930
0.123427100 0.365132120 0.672408780
0.185246970 0.649099200 0.634592600
0.633991040 0.541079980 0.756926290
0.399746130 0.655277510 0.794722820
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
0.615865530 0.224327190 0.557627820
0.077711660 0.012938720 0.618882250
0.769544760 0.855658460 0.694743230
0.150031740 0.268450690 0.674677650
0.134644610 0.609551650 0.666466440
0.733542590 0.541371850 0.760985370
0.494878300 0.625640340 0.801093270
0.395279150 0.658041050 0.753236880
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
0.29992700 0.08714304 0.60784395
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34417673 0.34493613 0.53608587
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33696370 0.58979734 0.61909791
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34661754 0.83656011 0.53935236
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81418122 0.12301237 0.61703441
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83859858 0.35451729 0.53603698
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82215786 0.65486690 0.64923084
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84211833 0.85771747 0.54446215
0.96693933 0.38700425 0.65086302
0.54185936 0.21246320 0.64758969
0.57499307 0.50859544 0.69247775
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29815153 0.18545809 0.55114226
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35840370 0.43597648 0.59456817
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19798234 0.40722387 0.51328993
0.26646985 0.07059627 0.35616140
0.14834374 0.07066936 0.63628693
0.01314340 0.14503723 0.33599346
0.89490602 0.23233247 0.65898784
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38744050 0.68868482 0.56643883
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37458455 0.94438921 0.59088489
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18720179 0.85650476 0.51924119
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92578510 0.53733420 0.67973626
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78534454 0.20246400 0.55646216
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92484706 0.42914103 0.58575518
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70558893 0.43628447 0.51439742
0.75794043 0.09784713 0.35969743
0.66758065 0.09642248 0.65023513
0.50739641 0.18630241 0.33779117
0.39148485 0.14908060 0.66113693
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84581766 0.71981043 0.58473357
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88707936 0.98001213 0.59366541
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69291285 0.90649401 0.51921638
0.77535614 0.62237223 0.35964708
0.67802380 0.57067285 0.64389140
0.51932174 0.68179284 0.33408653
0.42971004 0.58565508 0.67865362
0.56928621 0.34109082 0.68953354
0.53849250 0.26099283 0.57993683
0.82714521 0.77469932 0.69812893
0.12342710 0.36513212 0.67240878
0.18524697 0.64909920 0.63459260
0.63399104 0.54107998 0.75692629
0.39974613 0.65527751 0.79472282
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
0.61586553 0.22432719 0.55762782
0.07771166 0.01293872 0.61888225
0.76954476 0.85565846 0.69474323
0.15003174 0.26845069 0.67467765
0.13464461 0.60955165 0.66646644
0.73354259 0.54137185 0.76098537
0.49487830 0.62564034 0.80109327
0.39527915 0.65804105 0.75323688
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.92258466 0.84914967 14.24037355
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35376819 3.36116803 12.55924821
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28348212 5.74717402 14.50402772
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37755223 8.15170941 12.63577450
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93364235 1.19867190 14.45568471
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.17157292 3.45452992 12.55810284
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.01136928 6.38123263 15.20997237
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20587049 8.35787350 12.75548502
9.42216625 3.77109325 15.24821056
5.28005100 2.07030941 15.17152403
5.60291647 4.95591672 16.22314713
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.90528392 1.80716298 12.91198450
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49240034 4.24829433 13.92935282
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92920328 3.96811970 12.02519223
2.59656749 0.68791265 8.34403531
1.44550887 0.68862486 14.90672658
0.12807350 1.41328918 7.87154726
8.72025063 2.26392193 15.43855624
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77534421 6.71076527 13.27034765
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.65007172 9.20243067 13.84306212
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82415415 8.34605646 12.16461644
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.02114627 5.23595639 15.92464358
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65264851 1.97287400 13.03661742
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.01200570 4.18168752 13.72288492
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87548432 4.25129549 12.05113815
7.38561409 0.95345375 8.42687629
6.50511948 0.93957150 15.23350055
4.94423299 1.81539030 7.91366344
3.81475365 1.45268907 15.48890443
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.24191794 7.01406317 13.69895096
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64398515 9.54955180 13.90820325
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75196454 8.83316771 12.16403520
7.55531834 6.06459417 8.42569670
6.60688087 5.56081887 15.08488167
5.06043722 6.64360761 7.82687232
4.18723214 5.70681051 15.89927984
5.54730700 3.32369810 16.15417112
5.24724324 2.54319765 13.58657447
8.05996761 7.54891808 16.35554117
1.20271316 3.55796422 15.75297773
1.80510575 6.32503032 14.86703236
6.17781157 5.27245647 17.73302691
3.89525421 6.38523375 18.61851192
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
6.00119080 2.18591592 13.06392613
0.75724728 0.12607903 14.49897531
7.49869040 8.33780984 16.27622207
1.46195728 2.61586943 15.80613209
1.31202017 5.93966633 15.61376249
7.14787373 5.27530055 17.82812173
4.82225252 6.09643968 18.76775678
3.85172653 6.41216256 17.64659259
--------------------------------------------------------------------------------------------------------
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) : 0.4236664E+04 (-0.2386782E+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 = 46241.53430018
-Hartree energ DENC = -76344.43859470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17919107
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01715903
eigenvalues EBANDS = -1933.68826536
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.66370663 eV
energy without entropy = 4236.64654760 energy(sigma->0) = 4236.65798695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4668014E+04 (-0.4568289E+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 = 46241.53430018
-Hartree energ DENC = -76344.43859470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17919107
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02262389
eigenvalues EBANDS = -6601.70747183
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.35003498 eV
energy without entropy = -431.37265887 energy(sigma->0) = -431.35757628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5118893E+03 (-0.5096992E+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 = 46241.53430018
-Hartree energ DENC = -76344.43859470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17919107
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01220147
eigenvalues EBANDS = -7113.58636394
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.23934952 eV
energy without entropy = -943.25155099 energy(sigma->0) = -943.24341667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1215542E+02 (-0.1211023E+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 = 46241.53430018
-Hartree energ DENC = -76344.43859470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17919107
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01211367
eigenvalues EBANDS = -7125.74169873
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.39477210 eV
energy without entropy = -955.40688577 energy(sigma->0) = -955.39880999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3991732E+00 (-0.3986507E+00)
number of electron 559.9999814 magnetization
augmentation part 51.8859723 magnetization
Broyden mixing:
rms(total) = 0.81265E+01 rms(broyden)= 0.81209E+01
rms(prec ) = 0.84378E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46241.53430018
-Hartree energ DENC = -76344.43859470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17919107
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01209401
eigenvalues EBANDS = -7126.14085230
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.79394533 eV
energy without entropy = -955.80603934 energy(sigma->0) = -955.79797667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080111E+03 (-0.4702556E+02)
number of electron 559.9999853 magnetization
augmentation part 42.2508269 magnetization
Broyden mixing:
rms(total) = 0.37650E+01 rms(broyden)= 0.37627E+01
rms(prec ) = 0.37977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
1.1355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46241.53430018
-Hartree energ DENC = -77646.68483904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.09550548
PAW double counting = 45928.67285030 -45532.04146764
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5776.08797153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.78285545 eV
energy without entropy = -847.79445126 energy(sigma->0) = -847.78672072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4630772E+00 (-0.1448211E+01)
number of electron 559.9999855 magnetization
augmentation part 41.5677467 magnetization
Broyden mixing:
rms(total) = 0.14616E+01 rms(broyden)= 0.14613E+01
rms(prec ) = 0.14895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46241.53430018
-Hartree energ DENC = -77853.80736060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.27824525
PAW double counting = 65632.46706397 -65235.51827699
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5580.00251692
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.31977825 eV
energy without entropy = -847.33137411 energy(sigma->0) = -847.32364354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3352480E+00 (-0.9696789E-01)
number of electron 559.9999854 magnetization
augmentation part 41.7832204 magnetization
Broyden mixing:
rms(total) = 0.59310E+00 rms(broyden)= 0.59308E+00
rms(prec ) = 0.61036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5565
1.0862 1.0862 2.4971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46241.53430018
-Hartree energ DENC = -77948.88287368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.22401065
PAW double counting = 75674.16868508 -75277.27603562
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.48138375
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98453029 eV
energy without entropy = -846.99612615 energy(sigma->0) = -846.98839557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4713096E-01 (-0.4077826E-01)
number of electron 559.9999854 magnetization
augmentation part 41.7074886 magnetization
Broyden mixing:
rms(total) = 0.85407E-01 rms(broyden)= 0.85360E-01
rms(prec ) = 0.96000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
2.5218 1.0372 1.0372 1.4016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46241.53430018
-Hartree energ DENC = -78071.29382330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12948205
PAW double counting = 83514.72312132 -83118.40985466
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5371.34939178
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93739933 eV
energy without entropy = -846.94899519 energy(sigma->0) = -846.94126461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6949099E-02 (-0.7444834E-02)
number of electron 559.9999854 magnetization
augmentation part 41.6639637 magnetization
Broyden mixing:
rms(total) = 0.59924E-01 rms(broyden)= 0.59895E-01
rms(prec ) = 0.68032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
2.5547 1.6515 1.0255 1.0255 0.6481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46241.53430018
-Hartree energ DENC = -78094.06048552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69107687
PAW double counting = 83099.06943789 -82702.72019297
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5349.18725173
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94434842 eV
energy without entropy = -846.95594429 energy(sigma->0) = -846.94821371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.9211819E-04 (-0.6834616E-03)
number of electron 559.9999854 magnetization
augmentation part 41.6777389 magnetization
Broyden mixing:
rms(total) = 0.34245E-01 rms(broyden)= 0.34242E-01
rms(prec ) = 0.42956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.5071 2.2278 1.0360 1.0360 1.0066 1.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46241.53430018
-Hartree energ DENC = -78104.18295987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78948662
PAW double counting = 82889.51642900 -82493.08683711
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5339.24362623
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94444054 eV
energy without entropy = -846.95603641 energy(sigma->0) = -846.94830583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1598621E-02 (-0.6929468E-03)
number of electron 559.9999854 magnetization
augmentation part 41.6778347 magnetization
Broyden mixing:
rms(total) = 0.11905E-01 rms(broyden)= 0.11893E-01
rms(prec ) = 0.20963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4998
2.9432 2.5229 1.1446 1.1446 0.9039 0.9197 0.9197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46241.53430018
-Hartree energ DENC = -78120.54767868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93055301
PAW double counting = 82566.22905723 -82169.73438418
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5323.08665359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94603916 eV
energy without entropy = -846.95763503 energy(sigma->0) = -846.94990445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3797686E-02 (-0.4533967E-03)
number of electron 559.9999854 magnetization
augmentation part 41.6831187 magnetization
Broyden mixing:
rms(total) = 0.13540E-01 rms(broyden)= 0.13533E-01
rms(prec ) = 0.17620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
3.1200 2.5426 1.1300 1.1300 1.1468 1.1468 0.8992 0.8992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46241.53430018
-Hartree energ DENC = -78132.88397973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99873588
PAW double counting = 82460.68183050 -82064.13664864
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5310.87284189
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94983685 eV
energy without entropy = -846.96143272 energy(sigma->0) = -846.95370214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4463760E-02 (-0.3018432E-03)
number of electron 559.9999854 magnetization
augmentation part 41.6830372 magnetization
Broyden mixing:
rms(total) = 0.94242E-02 rms(broyden)= 0.94158E-02
rms(prec ) = 0.12223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5791
3.4454 2.4809 2.0428 1.1336 1.1336 0.9056 1.0432 1.0134 1.0134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46241.53430018
-Hartree energ DENC = -78140.02105783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02238700
PAW double counting = 82510.51369448 -82113.96692311
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5303.76546819
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95430061 eV
energy without entropy = -846.96589648 energy(sigma->0) = -846.95816590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.4661610E-02 (-0.1109335E-03)
number of electron 559.9999854 magnetization
augmentation part 41.6804600 magnetization
Broyden mixing:
rms(total) = 0.33743E-02 rms(broyden)= 0.33681E-02
rms(prec ) = 0.54031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7031
4.7741 2.7489 2.4964 1.0893 1.0893 1.0695 1.0695 0.9096 0.9096 0.8752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46241.53430018
-Hartree energ DENC = -78147.71395035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05764452
PAW double counting = 82599.38124635 -82202.84297808
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5296.10399170
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95896222 eV
energy without entropy = -846.97055809 energy(sigma->0) = -846.96282751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2506294E-02 (-0.4364767E-04)
number of electron 559.9999854 magnetization
augmentation part 41.6794209 magnetization
Broyden mixing:
rms(total) = 0.36847E-02 rms(broyden)= 0.36834E-02
rms(prec ) = 0.43745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7196
5.3255 2.8302 2.4712 1.0508 1.0508 1.2519 1.0126 1.0126 1.1045 0.8687
0.9368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46241.53430018
-Hartree energ DENC = -78152.15261869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06221216
PAW double counting = 82625.62827440 -82229.09396952
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5291.66843390
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96146851 eV
energy without entropy = -846.97306438 energy(sigma->0) = -846.96533380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1101468E-02 (-0.2240241E-04)
number of electron 559.9999854 magnetization
augmentation part 41.6794783 magnetization
Broyden mixing:
rms(total) = 0.25862E-02 rms(broyden)= 0.25844E-02
rms(prec ) = 0.30570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7052
5.6027 2.8206 2.4555 1.4460 1.0140 1.0140 1.1639 1.1639 1.0476 1.0476
0.8435 0.8435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46241.53430018
-Hartree energ DENC = -78153.31219474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05655566
PAW double counting = 82609.20482367 -82212.67139545
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.50342616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96256998 eV
energy without entropy = -846.97416585 energy(sigma->0) = -846.96643527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.6920878E-03 (-0.3218265E-05)
number of electron 559.9999854 magnetization
augmentation part 41.6797837 magnetization
Broyden mixing:
rms(total) = 0.13868E-02 rms(broyden)= 0.13865E-02
rms(prec ) = 0.17679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8488
6.7354 3.1598 2.4927 2.4927 0.9725 0.9725 1.1713 1.1713 0.8768 1.0133
1.0133 0.9816 0.9816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46241.53430018
-Hartree energ DENC = -78153.98691467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05340686
PAW double counting = 82598.24960576 -82201.71645230
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.82597476
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96326207 eV
energy without entropy = -846.97485794 energy(sigma->0) = -846.96712736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.5593003E-03 (-0.4204914E-05)
number of electron 559.9999854 magnetization
augmentation part 41.6800991 magnetization
Broyden mixing:
rms(total) = 0.67324E-03 rms(broyden)= 0.67236E-03
rms(prec ) = 0.84175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8533
7.0647 3.4388 2.6152 2.4896 0.9883 0.9883 1.1925 1.1925 1.0199 1.0199
1.0990 1.0990 0.8692 0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46241.53430018
-Hartree energ DENC = -78154.72726678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05112587
PAW double counting = 82592.42480741 -82195.89241556
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.08313934
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96382137 eV
energy without entropy = -846.97541724 energy(sigma->0) = -846.96768666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.1137740E-03 (-0.2974856E-05)
number of electron 559.9999854 magnetization
augmentation part 41.6798282 magnetization
Broyden mixing:
rms(total) = 0.65860E-03 rms(broyden)= 0.65759E-03
rms(prec ) = 0.73800E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8213
7.3322 3.6051 2.8199 2.4814 1.2202 1.2202 0.9806 0.9806 1.2413 1.0209
1.0209 0.9064 0.9064 0.7920 0.7920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46241.53430018
-Hartree energ DENC = -78154.91320978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05367061
PAW double counting = 82593.58609867 -82197.05370307
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.89985862
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96393514 eV
energy without entropy = -846.97553101 energy(sigma->0) = -846.96780043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3894775E-04 (-0.3611444E-06)
number of electron 559.9999854 magnetization
augmentation part 41.6799763 magnetization
Broyden mixing:
rms(total) = 0.57965E-03 rms(broyden)= 0.57961E-03
rms(prec ) = 0.62719E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8249
7.3658 3.7872 2.8180 2.4511 1.7860 0.9715 0.9715 1.1777 1.1777 1.0500
1.0500 0.8651 0.8807 0.8807 0.9827 0.9827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46241.53430018
-Hartree energ DENC = -78154.97512678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05350916
PAW double counting = 82592.85123713 -82196.31770091
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.83895973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96397409 eV
energy without entropy = -846.97556996 energy(sigma->0) = -846.96783938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1986643E-04 (-0.2063473E-06)
number of electron 559.9999854 magnetization
augmentation part 41.6800162 magnetization
Broyden mixing:
rms(total) = 0.26757E-03 rms(broyden)= 0.26746E-03
rms(prec ) = 0.30304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9001
7.7370 4.6692 2.9483 2.5005 2.2792 0.9892 0.9892 1.0023 1.0023 1.1557
1.1557 1.1020 1.0348 1.0348 0.9951 0.8535 0.8535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46241.53430018
-Hartree energ DENC = -78155.02284249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05406994
PAW double counting = 82595.32750519 -82198.79342349
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.79237014
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96399396 eV
energy without entropy = -846.97558982 energy(sigma->0) = -846.96785925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8839699E-05 (-0.1628173E-06)
number of electron 559.9999854 magnetization
augmentation part 41.6800162 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46241.53430018
-Hartree energ DENC = -78155.09330146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05500608
PAW double counting = 82595.91095003 -82199.37664714
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.72307734
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96400280 eV
energy without entropy = -846.97559866 energy(sigma->0) = -846.96786809
--------------------------------------------------------------------------------------------------------
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 -90.3480 2 -90.3191 3 -90.2767 4 -89.9527 5 -90.0913
6 -90.2286 7 -90.4555 8 -90.1941 9 -90.2555 10 -90.2757
11 -89.9253 12 -90.4834 13 -90.2159 14 -90.3909 15 -90.4838
16 -90.3014 17 -91.2445 18 -89.9670 19 -90.4315 20 -90.2004
21 -90.5172 22 -90.2657 23 -90.1857 24 -90.7192 25 -89.9463
26 -90.6245 27 -90.1941 28 -91.2317 29 -90.8249 30 -90.6957
31 -90.5587 32 -75.4369 33 -76.3873 34 -76.1650 35 -76.0532
36 -76.4493 37 -76.1533 38 -76.1544 39 -75.9745 40 -76.0642
41 -76.2725 42 -76.0731 43 -75.7559 44 -76.2225 45 -76.3646
46 -76.2257 47 -76.8220 48 -75.4645 49 -75.9990 50 -76.1133
51 -76.2263 52 -76.4167 53 -76.2041 54 -76.1726 55 -76.2446
56 -76.0520 57 -76.3784 58 -76.0532 59 -76.3868 60 -76.1355
61 -76.0848 62 -76.5543 63 -75.4667 64 -76.5454 65 -76.1470
66 -76.9849 67 -76.5026 68 -76.4596 69 -76.1289 70 -76.6633
71 -76.0752 72 -76.4043 73 -76.0599 74 -76.5815 75 -76.2980
76 -76.8320 77 -76.3126 78 -76.4239 79 -75.4903 80 -76.1364
81 -76.0988 82 -76.5633 83 -76.4849 84 -76.2747 85 -76.1744
86 -77.0161 87 -76.0508 88 -76.5720 89 -76.0424 90 -76.5352
91 -76.1982 92 -76.3256 93 -76.2073 94 -76.4505 95 -76.6109
96 -76.5941 97 -76.3895 98 -76.4169 99 -76.0694 100 -76.3968
101 -74.4470 102 -38.9242 103 -40.6557 104 -38.9590 105 -40.6091
106 -38.9386 107 -40.7051 108 -38.9655 109 -40.6846 110 -40.5000
111 -40.3615 112 -40.6365 113 -40.3038 114 -40.1346 115 -40.6074
116 -38.3680 117 -38.5645
E-fermi : -1.0271 XC(G=0): -6.1401 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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279 -2.4252 2.00000
280 -1.1954 1.99995
281 2.5158 -0.00000
282 3.1338 -0.00000
283 3.6238 -0.00000
284 4.0419 -0.00000
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286 4.4731 0.00000
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300 5.5066 0.00000
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304 5.7403 0.00000
305 5.8494 0.00000
306 5.9024 0.00000
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308 6.0076 0.00000
309 6.0717 0.00000
310 6.1225 0.00000
311 6.1912 0.00000
312 6.2133 0.00000
313 6.2239 0.00000
314 6.2512 0.00000
315 6.3150 0.00000
316 6.3344 0.00000
317 6.3580 0.00000
318 6.4062 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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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
13.355 -7.077 0.197 0.019 0.075 -0.081 -0.009 -0.033
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0.197 -0.115 5.978 0.059 -0.120 -1.968 -0.015 0.046
0.019 -0.014 0.059 6.440 0.022 -0.015 -2.147 -0.009
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 0.668 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 57891.49038 57755.44029-69405.58498 -62.49409 448.53424 -202.10596
Hartree 67800.33569 67446.69367-57091.81748 4.73273 475.37436 -134.77550
E(xc) -2611.10361 -2609.76846 -2611.25458 0.67804 -0.12743 -0.48503
Local ************************118592.13646 69.51161 -944.12066 302.93974
n-local -799.70241 -794.45899 -781.50971 -10.79805 -4.44138 0.87647
augment 335.05971 332.15866 329.85789 0.48584 1.71524 2.02657
Kinetic 10528.07686 10480.86102 10444.59875 5.33485 25.89379 28.71650
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.0139572 -23.6256864 -39.9764682 7.4509460 2.8281544 -2.8072057
in kB -12.2541604 -17.0162030 -28.7927169 5.3664816 2.0369545 -2.0218664
external PRESSURE = -19.3543601 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 0.739E+02 -.434E+01 -.104E+02 -.739E+02 -.471E+00 -.787E+00 -.151E-01 -.504E-04 -.109E-03 -.244E-03
0.236E+01 0.784E+01 0.232E+03 -.251E+01 -.764E+01 -.232E+03 0.753E-01 -.262E+00 -.295E+00 0.822E-05 -.344E-04 0.200E-03
0.454E+02 0.562E+02 -.458E+03 -.452E+02 -.574E+02 0.457E+03 -.205E+00 0.123E+01 0.269E+00 0.642E-04 -.228E-03 0.405E-03
0.242E+01 -.908E+01 0.508E+03 -.275E+01 0.118E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 -.468E-05 -.335E-04 0.150E-03
0.180E+02 -.632E+00 -.763E+02 -.151E+02 0.196E+01 0.770E+02 -.295E+01 -.803E+00 -.127E+01 -.882E-04 -.386E-04 -.423E-03
0.816E+01 0.292E+00 0.376E+03 -.798E+01 -.106E+00 -.376E+03 -.184E+00 -.173E+00 0.301E+00 -.298E-04 -.601E-04 0.438E-03
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.228E-04 0.583E-04 -.216E-03
-.145E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.671E-05 -.417E-04 -.314E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.113E-04 -.456E-04 -.680E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.184E-04 -.171E-04 -.945E-05
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.122E-04 0.656E-04 -.139E-03
-.346E+02 0.369E+02 -.272E+02 0.405E+02 -.396E+02 0.229E+02 -.586E+01 0.274E+01 0.430E+01 0.267E-04 -.531E-04 -.154E-04
0.443E+02 0.549E+02 -.980E+02 -.501E+02 -.596E+02 0.948E+02 0.581E+01 0.466E+01 0.319E+01 -.177E-04 -.953E-04 0.441E-04
0.446E+02 -.781E+02 -.147E+03 -.493E+02 0.848E+02 0.146E+03 0.472E+01 -.683E+01 0.409E+00 -.969E-04 -.341E-04 0.141E-03
-.239E+02 0.753E+02 -.164E+03 0.263E+02 -.832E+02 0.165E+03 -.234E+01 0.781E+01 -.561E+00 0.390E-04 0.593E-05 0.267E-03
0.342E+02 0.260E+01 -.199E+03 -.385E+02 -.569E+01 0.206E+03 0.435E+01 0.311E+01 -.630E+01 0.613E-05 0.310E-04 0.326E-03
-.911E+02 -.494E+00 -.160E+03 0.992E+02 0.649E+00 0.161E+03 -.815E+01 -.919E-01 -.108E+01 -.444E-04 0.469E-04 0.182E-03
-.587E+02 0.623E+01 -.137E+03 0.659E+02 -.849E+01 0.139E+03 -.754E+01 0.236E+01 -.141E+01 -.149E-03 0.460E-04 0.138E-03
0.273E+02 -.290E+02 -.652E+02 -.281E+02 0.294E+02 0.570E+02 0.620E+00 -.303E+00 0.822E+01 -.850E-04 0.583E-04 0.302E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.347E+02 0.987E+02 -.426E-13 0.497E-12 0.447E-11 0.140E+03 0.348E+02 -.987E+02 -.396E-03 0.735E-03 0.237E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.039457 0.110166 0.014109
3.63426 1.19171 7.19257 -0.078606 -0.055031 -0.099323
2.92258 0.84915 14.24037 -0.003928 0.013348 0.010325
0.97123 3.85722 3.50329 -0.011016 -0.027014 -0.042444
0.90298 3.70573 10.83359 -0.096025 0.526620 -0.641215
3.41744 3.59745 5.35298 -0.004624 0.013115 -0.097748
3.35377 3.36117 12.55925 0.041054 0.021082 0.005654
1.24822 6.13428 8.94548 -0.104137 -0.188325 0.226528
3.69168 6.06675 7.18110 -0.042338 0.004296 0.025014
3.28348 5.74717 14.50403 0.006991 -0.035005 -0.049075
1.09875 8.71490 3.43082 -0.001707 -0.012959 -0.056993
0.85291 8.51974 10.85694 0.482292 -0.382325 -0.024241
3.49687 8.47842 5.34982 -0.015001 -0.037432 -0.102010
3.37755 8.15171 12.63577 -0.017575 -0.014389 0.006170
6.08082 1.67149 9.05690 0.022963 -0.042905 -0.242064
8.46497 0.94761 7.21716 0.066293 -0.032177 -0.136974
7.93364 1.19867 14.45568 -0.038833 0.001218 -0.021377
5.80672 3.57953 3.47663 0.042898 -0.014578 -0.030105
5.83939 4.12208 10.79654 -0.248114 0.867727 -0.185144
8.24510 3.37049 5.37307 0.017834 0.064519 -0.101106
8.17157 3.45453 12.55810 -0.014488 -0.017415 -0.023355
6.15272 6.59847 9.01979 -0.057970 -0.092836 0.093298
8.52731 5.87548 7.14392 0.069940 0.016349 0.008166
8.01137 6.38123 15.20997 0.042561 -0.044190 -0.080625
5.87792 8.45681 3.45466 0.041383 -0.007497 -0.019504
5.74215 8.99612 10.84903 0.394756 -0.657467 0.583099
8.34349 8.26946 5.30158 -0.000383 0.008645 -0.124543
8.20587 8.35787 12.75549 -0.014482 -0.080384 -0.000448
9.42217 3.77109 15.24821 0.007173 0.020545 0.021487
5.28005 2.07031 15.17152 0.007776 -0.010726 -0.022348
5.60292 4.95592 16.22315 0.306100 -0.048483 0.041904
0.68906 0.15158 2.41805 -0.010851 -0.018643 0.026138
0.78567 0.28331 10.26951 -0.077743 -0.055544 0.069940
2.92915 2.34931 6.28508 0.005756 0.001396 0.045064
2.90528 1.80716 12.91198 -0.036790 0.021081 0.009325
1.49618 2.62137 2.51760 0.004177 0.040011 0.017045
1.51343 2.69829 9.71899 -0.029745 -0.180637 -0.073255
4.06631 4.77389 6.27283 0.022633 -0.068339 -0.002467
3.49240 4.24829 13.92935 0.071271 -0.066553 0.034917
4.52441 3.01355 4.30959 0.028893 -0.022661 0.020681
4.36128 3.65678 11.25752 -0.476367 -0.665931 1.157795
2.16173 4.24702 4.55125 -0.035843 0.019809 0.027782
1.92920 3.96812 12.02519 0.010915 0.021063 0.009773
2.59657 0.68791 8.34404 0.013701 -0.006071 0.000841
1.44551 0.68862 14.90673 -0.000174 -0.003087 0.016697
0.12807 1.41329 7.87155 -0.025532 0.021433 -0.002505
8.72025 2.26392 15.43856 0.022428 -0.018866 0.013780
0.48642 5.07362 2.56712 -0.004835 -0.018713 0.030800
0.68239 5.13945 10.10047 -0.286626 0.159302 -0.468510
2.99592 7.23511 6.28094 -0.012973 0.046799 -0.000901
3.77534 6.71077 13.27035 -0.018355 0.018396 -0.013372
1.60715 7.43449 2.49554 0.003049 0.005046 0.028240
1.39514 7.58721 9.65202 -0.062615 0.128956 -0.048582
4.10124 9.67208 6.28252 0.020667 -0.019916 0.034335
3.65007 9.20243 13.84306 0.002150 0.002271 0.011930
4.63566 7.89038 4.34491 0.010424 0.003797 0.039767
4.27747 8.48321 11.32740 0.207217 -0.045359 -0.073379
2.26703 9.11407 4.49902 -0.012716 0.025325 0.041652
1.82415 8.34606 12.16462 -0.010136 0.048928 -0.000783
2.69151 5.62938 8.39388 0.066685 0.017763 -0.065637
0.27148 6.26216 7.65740 -0.016583 0.058704 -0.079162
9.02115 5.23596 15.92464 -0.060759 0.024556 0.001123
5.42859 9.62889 2.44543 0.011756 -0.013932 0.018729
5.59987 0.78541 10.34024 0.071758 -0.062151 0.261322
7.95691 1.90265 6.00586 -0.025739 0.018194 0.051429
7.65265 1.97287 13.03662 0.008508 0.025175 0.015534
6.33020 2.31104 2.53359 -0.014567 0.025960 0.014125
6.41125 3.16724 9.60722 0.085641 -0.051487 0.209896
8.55761 4.33848 6.64003 -0.013630 -0.087166 -0.025984
9.01201 4.18169 13.72288 0.030723 0.003820 -0.028590
9.49345 3.21236 4.35201 0.045754 -0.033507 0.011024
9.21417 3.18482 11.40914 1.085136 -0.318966 -1.732506
6.97112 3.95283 4.55476 -0.038653 0.012535 0.022791
6.87548 4.25130 12.05114 -0.005489 -0.007352 -0.016776
7.38561 0.95345 8.42688 -0.094763 0.026659 0.093351
6.50512 0.93957 15.23350 -0.035867 0.016031 -0.038043
4.94423 1.81539 7.91366 0.082570 0.016147 0.100207
3.81475 1.45269 15.48890 0.014649 0.035601 -0.050602
5.39188 4.76836 2.47371 -0.006416 -0.005711 -0.001844
5.71996 5.64559 10.25988 -0.201174 0.060948 -0.334285
8.04192 6.78240 5.88734 -0.034121 0.038321 0.011103
8.24192 7.01406 13.69895 0.024324 0.005099 0.010751
6.37031 7.17392 2.51569 0.011835 0.021233 0.019863
6.31022 8.09821 9.62411 -0.008932 0.136976 -0.030677
8.65981 9.20799 6.59356 0.012231 -0.016576 0.032791
8.64399 9.54955 13.90820 0.050793 0.012887 -0.014558
9.59077 8.13619 4.28109 0.057840 -0.027462 0.028155
9.11864 8.07752 11.38299 -0.614743 0.559179 1.512533
7.07350 8.86620 4.48648 -0.048245 0.039483 0.008269
6.75196 8.83317 12.16404 0.017412 0.006165 0.006494
7.55532 6.06459 8.42570 -0.028239 -0.005282 0.006425
6.60688 5.56082 15.08488 -0.033858 -0.014999 -0.103416
5.06044 6.64361 7.82687 0.015754 0.024435 -0.035040
4.18723 5.70681 15.89928 -0.114512 0.080811 -0.028111
5.54731 3.32370 16.15417 0.050502 -0.002912 -0.098058
5.24724 2.54320 13.58657 -0.008449 -0.094295 0.006568
8.05997 7.54892 16.35554 -0.055355 -0.053616 -0.007801
1.20271 3.55796 15.75298 0.031714 -0.012932 0.004007
1.80511 6.32503 14.86703 -0.010128 -0.051909 0.044529
6.17781 5.27246 17.73303 0.023273 0.098206 -0.117492
3.89525 6.38523 18.61851 0.063084 0.107222 0.465721
0.99677 1.09538 2.51430 0.003699 -0.015189 -0.015020
1.93781 2.90544 1.70088 0.007876 -0.015261 -0.007877
0.92650 5.96792 2.56807 0.010597 0.010887 -0.013372
2.03831 7.68318 1.66149 0.000825 -0.016926 0.000717
5.76374 0.82128 2.53251 0.003493 -0.014603 -0.029440
6.70644 2.57656 1.67841 0.000066 -0.011675 0.000293
5.76637 5.69054 2.53888 0.013552 0.017706 -0.013215
6.75992 7.42664 1.66255 0.003918 -0.020179 0.001975
6.00119 2.18592 13.06393 -0.023380 0.007946 -0.040857
0.75725 0.12608 14.49898 0.015700 -0.003691 -0.005939
7.49869 8.33781 16.27622 -0.009935 -0.048461 -0.044389
1.46196 2.61587 15.80613 0.042435 -0.030991 0.011245
1.31202 5.93967 15.61376 0.070256 0.025345 0.085955
7.14787 5.27530 17.82812 -0.100356 0.062423 0.019231
4.82225 6.09644 18.76776 -0.353585 0.106525 0.032601
3.85173 6.41216 17.64659 -0.239103 0.094502 -0.017925
-----------------------------------------------------------------------------------
total drift: 0.035020 0.072051 0.014496
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9640027968 eV
energy without entropy= -846.9755986639 energy(sigma->0) = -846.96786809
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.121
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 0.472 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.967 0.491 2.081
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.622 0.982 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 0.477 2.051
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 0.965 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.903 0.442 1.946
29 0.625 0.961 0.477 2.063
30 0.629 0.978 0.494 2.100
31 0.625 0.972 0.492 2.089
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 2.993 0.007 4.242
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 1.234 2.951 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 2.984 0.007 4.231
93 1.231 3.007 0.005 4.242
94 1.237 2.975 0.006 4.218
95 1.234 2.993 0.005 4.232
96 1.244 2.984 0.010 4.239
97 1.243 2.957 0.010 4.210
98 1.245 2.960 0.011 4.216
99 1.242 2.963 0.010 4.216
100 1.241 2.964 0.010 4.215
101 1.249 2.938 0.015 4.203
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 0.153 0.006 0.000 0.159
117 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 108.13 239.35 16.13 363.61
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): 1033.862
User time (sec): 872.403
System time (sec): 161.459
Elapsed time (sec): 1034.881
Maximum memory used (kb): 942996.
Average memory used (kb): N/A
Minor page faults: 310966
Major page faults: 0
Voluntary context switches: 23165