iterations/neb0_image03_iter36_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 07:34:53
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 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
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 0.345 0.346 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 0.589 0.620- 39 1.62 99 1.63 51 1.65 94 1.67
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 0.837 0.540- 55 1.63 51 1.63 57 1.63 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 0.813 0.122 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 0.838 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.821 0.657 0.650- 92 1.63 97 1.63 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 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.856 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.542 0.214 0.649- 95 1.60 78 1.62 96 1.65 76 1.66
31 0.576 0.507 0.696- 92 1.63 95 1.63 100 1.64 94 1.67
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 0.301 0.186 0.552- 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 0.435 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 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.071 0.637- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 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 0.384 0.688 0.566- 14 1.63 10 1.65
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 0.376 0.944 0.591- 3 1.62 14 1.63
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 26 1.62 14 1.63
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.862 0.519- 12 1.64 14 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 0.923 0.538 0.679- 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 0.201 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 0.922 0.429 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.58 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 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 0.098 0.651- 17 1.65 30 1.66
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.62 3 1.64
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 0.840 0.719 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 0.979 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 1.68
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.907 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.674 0.578 0.648- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.428 0.585 0.680- 10 1.67 31 1.67
95 0.563 0.341 0.691- 30 1.60 31 1.63
96 0.541 0.266 0.582- 110 0.98 30 1.65
97 0.828 0.778 0.699- 112 0.97 24 1.63
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.182 0.645 0.632- 114 0.97 10 1.63
100 0.643 0.522 0.761- 115 0.97 31 1.64
101 0.400 0.666 0.790- 117 0.99 116 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 0.226 0.559- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.123 0.612 0.662- 99 0.97
115 0.742 0.531 0.764- 100 0.97
116 0.488 0.617 0.797- 101 0.99
117 0.391 0.667 0.748- 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
0.302115940 0.087547490 0.608560730
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344533510 0.346202980 0.536426440
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.337038460 0.588893360 0.620111880
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.345930750 0.837126790 0.539516890
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813463870 0.121890140 0.616788180
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837837020 0.352980970 0.535911470
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.820592810 0.657010520 0.650221750
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841161240 0.856247100 0.544505850
0.965598700 0.386967800 0.650862740
0.541965990 0.213853880 0.648719730
0.576340390 0.507079660 0.696447360
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301266920 0.186261820 0.551996540
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359348700 0.435454850 0.595449350
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197712700 0.406836120 0.513548170
0.266469850 0.070596270 0.356161400
0.150604680 0.071140500 0.637036390
0.013143400 0.145037230 0.335993460
0.895685650 0.231001470 0.658455040
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.383578750 0.688054360 0.566494360
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375632540 0.944231300 0.591279430
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186850730 0.862264260 0.519486590
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.923455470 0.537669300 0.679318330
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785021560 0.200645930 0.556046120
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922160390 0.428778320 0.585883280
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705384830 0.435715710 0.514397210
0.757940430 0.097847130 0.359697430
0.667508450 0.098375900 0.650780290
0.507396410 0.186302410 0.337791170
0.392888350 0.147963270 0.661880130
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.839651470 0.719080380 0.585026370
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886881090 0.978855230 0.593596050
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692733310 0.906521830 0.519186260
0.775356140 0.622372230 0.359647080
0.673921290 0.577630980 0.648419530
0.519321740 0.681792840 0.334086530
0.428313170 0.584824120 0.680418660
0.562719570 0.341259630 0.691199960
0.541152460 0.266397470 0.581855710
0.828415710 0.777795680 0.698506800
0.121895700 0.365794900 0.673133340
0.182124670 0.644941490 0.631762910
0.643011620 0.521784970 0.760580910
0.399604000 0.665732820 0.790369720
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
0.615515670 0.226443250 0.559015310
0.080620810 0.013788420 0.619146750
0.768517880 0.856951300 0.694876040
0.149363360 0.269041810 0.675016840
0.123358430 0.612094230 0.662268050
0.742205870 0.531493140 0.763749540
0.487567660 0.617334010 0.797429150
0.391295150 0.667166580 0.748320390
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
0.30211594 0.08754749 0.60856073
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34453351 0.34620298 0.53642644
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33703846 0.58889336 0.62011188
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34593075 0.83712679 0.53951689
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81346387 0.12189014 0.61678818
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83783702 0.35298097 0.53591147
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82059281 0.65701052 0.65022175
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84116124 0.85624710 0.54450585
0.96559870 0.38696780 0.65086274
0.54196599 0.21385388 0.64871973
0.57634039 0.50707966 0.69644736
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30126692 0.18626182 0.55199654
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35934870 0.43545485 0.59544935
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19771270 0.40683612 0.51354817
0.26646985 0.07059627 0.35616140
0.15060468 0.07114050 0.63703639
0.01314340 0.14503723 0.33599346
0.89568565 0.23100147 0.65845504
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38357875 0.68805436 0.56649436
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37563254 0.94423130 0.59127943
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18685073 0.86226426 0.51948659
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92345547 0.53766930 0.67931833
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78502156 0.20064593 0.55604612
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92216039 0.42877832 0.58588328
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70538483 0.43571571 0.51439721
0.75794043 0.09784713 0.35969743
0.66750845 0.09837590 0.65078029
0.50739641 0.18630241 0.33779117
0.39288835 0.14796327 0.66188013
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83965147 0.71908038 0.58502637
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88688109 0.97885523 0.59359605
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69273331 0.90652183 0.51918626
0.77535614 0.62237223 0.35964708
0.67392129 0.57763098 0.64841953
0.51932174 0.68179284 0.33408653
0.42831317 0.58482412 0.68041866
0.56271957 0.34125963 0.69119996
0.54115246 0.26639747 0.58185571
0.82841571 0.77779568 0.69850680
0.12189570 0.36579490 0.67313334
0.18212467 0.64494149 0.63176291
0.64301162 0.52178497 0.76058091
0.39960400 0.66573282 0.79036972
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
0.61551567 0.22644325 0.55901531
0.08062081 0.01378842 0.61914675
0.76851788 0.85695130 0.69487604
0.14936336 0.26904181 0.67501684
0.12335843 0.61209423 0.66226805
0.74220587 0.53149314 0.76374954
0.48756766 0.61733401 0.79742915
0.39129515 0.66716658 0.74832039
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94391440 0.85309076 14.25716604
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35724477 3.37351262 12.56722698
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28421061 5.73836535 14.52778269
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37085993 8.15723132 12.63962905
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92665226 1.18773653 14.44991611
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16415203 3.43955953 12.55516243
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.99611893 6.40212075 15.23318709
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19654429 8.34354574 12.75650881
9.40910272 3.77073807 15.24820400
5.28109004 2.08386064 15.19799824
5.61604519 4.94114647 16.31614589
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93564127 1.81499478 12.93199830
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.50160872 4.24321140 13.94999683
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92657582 3.96434134 12.03124219
2.59656749 0.68791265 8.34403531
1.46754020 0.69321580 14.92428469
0.12807350 1.41328918 7.87154726
8.72784759 2.25095224 15.42607397
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.73771409 6.70462186 13.27164859
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66028367 9.20089194 13.85230528
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82073331 8.40217887 12.17036559
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.99844561 5.23922171 15.91485245
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64950129 1.95515815 13.02687056
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98582593 4.17815316 13.72588600
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87349551 4.24575331 12.05113323
7.38561409 0.95345375 8.42687629
6.50441594 0.95860625 15.24627238
4.94423299 1.81539030 7.91366344
3.82842981 1.44180145 15.50631588
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.18183261 7.00694933 13.70581059
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64205314 9.53827859 13.90657831
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75021505 8.83343880 12.16332956
7.55531834 6.06459417 8.42569670
6.56690470 5.62862111 15.19096525
5.06043722 6.64360761 7.82687232
4.17362059 5.69871337 15.94063063
5.48331956 3.32534304 16.19321148
5.27316274 2.59586219 13.63152938
8.07234777 7.57909000 16.36439379
1.18779071 3.56442256 15.76995249
1.77468106 6.28451626 14.80073929
6.26571099 5.08443972 17.81864617
3.89386925 6.48711363 18.51652888
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
5.99778165 2.20653549 13.09643180
0.78559497 0.13435878 14.50517193
7.48868415 8.35040769 16.27933350
1.45544438 2.62162949 15.81407852
1.20204402 5.96444205 15.51540395
7.23229150 5.17903923 17.89287982
4.75101530 6.01550014 18.68191495
3.81290516 6.50108465 17.53141063
--------------------------------------------------------------------------------------------------------
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 426163. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12097. 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 1357
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) : 0.4235199E+04 (-0.2386626E+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 = 45964.06401383
-Hartree energ DENC = -76068.29356548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07693122
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02061795
eigenvalues EBANDS = -1933.72911587
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.19879805 eV
energy without entropy = 4235.17818010 energy(sigma->0) = 4235.19192540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665134E+04 (-0.4566229E+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 = 45964.06401383
-Hartree energ DENC = -76068.29356548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07693122
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02077701
eigenvalues EBANDS = -6598.86292085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.93484786 eV
energy without entropy = -429.95562487 energy(sigma->0) = -429.94177353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5130718E+03 (-0.5108451E+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 = 45964.06401383
-Hartree energ DENC = -76068.29356548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07693122
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01163296
eigenvalues EBANDS = -7111.92560786
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.00667893 eV
energy without entropy = -943.01831189 energy(sigma->0) = -943.01055658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1225564E+02 (-0.1220923E+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 = 45964.06401383
-Hartree energ DENC = -76068.29356548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07693122
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01162255
eigenvalues EBANDS = -7124.18123589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.26231736 eV
energy without entropy = -955.27393991 energy(sigma->0) = -955.26619155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4030304E+00 (-0.4024996E+00)
number of electron 559.9999783 magnetization
augmentation part 51.8966384 magnetization
Broyden mixing:
rms(total) = 0.81282E+01 rms(broyden)= 0.81225E+01
rms(prec ) = 0.84398E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.06401383
-Hartree energ DENC = -76068.29356548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07693122
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01162122
eigenvalues EBANDS = -7124.58426497
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.66534778 eV
energy without entropy = -955.67696900 energy(sigma->0) = -955.66922152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081471E+03 (-0.4708342E+02)
number of electron 559.9999823 magnetization
augmentation part 42.2561349 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= 1.1351
1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.06401383
-Hartree energ DENC = -77371.73484569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.02898551
PAW double counting = 45926.70686292 -45530.09072117
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5773.22130870
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.51824648 eV
energy without entropy = -847.52984231 energy(sigma->0) = -847.52211176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4680134E+00 (-0.1443787E+01)
number of electron 559.9999825 magnetization
augmentation part 41.5737733 magnetization
Broyden mixing:
rms(total) = 0.14614E+01 rms(broyden)= 0.14611E+01
rms(prec ) = 0.14893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
1.2787 1.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.06401383
-Hartree energ DENC = -77578.88228835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.18645205
PAW double counting = 65616.83755959 -65219.90592541
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5577.07881167
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05023309 eV
energy without entropy = -847.06182895 energy(sigma->0) = -847.05409838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3347105E+00 (-0.9659509E-01)
number of electron 559.9999824 magnetization
augmentation part 41.7877368 magnetization
Broyden mixing:
rms(total) = 0.59359E+00 rms(broyden)= 0.59357E+00
rms(prec ) = 0.61084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5570
1.0862 1.0862 2.4984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.06401383
-Hartree energ DENC = -77674.43843234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.13544223
PAW double counting = 75653.98495349 -75257.11183669
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5485.07842992
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71552255 eV
energy without entropy = -846.72711841 energy(sigma->0) = -846.71938784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4519854E-01 (-0.4118333E-01)
number of electron 559.9999824 magnetization
augmentation part 41.7127386 magnetization
Broyden mixing:
rms(total) = 0.85868E-01 rms(broyden)= 0.85822E-01
rms(prec ) = 0.96358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
2.5213 1.0366 1.0366 1.3977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.06401383
-Hartree energ DENC = -77797.15479182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02965428
PAW double counting = 83495.72105671 -83099.43029453
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5367.62872934
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67032401 eV
energy without entropy = -846.68191987 energy(sigma->0) = -846.67418930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6941633E-02 (-0.7477690E-02)
number of electron 559.9999824 magnetization
augmentation part 41.6696783 magnetization
Broyden mixing:
rms(total) = 0.60355E-01 rms(broyden)= 0.60326E-01
rms(prec ) = 0.68411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3769
2.5524 1.6398 1.0249 1.0249 0.6427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.06401383
-Hartree energ DENC = -77819.90193966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58646685
PAW double counting = 83075.33579998 -82679.00973203
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5345.48064148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67726564 eV
energy without entropy = -846.68886151 energy(sigma->0) = -846.68113093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1097139E-03 (-0.6764969E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6829508 magnetization
Broyden mixing:
rms(total) = 0.34738E-01 rms(broyden)= 0.34735E-01
rms(prec ) = 0.43399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.5103 2.2109 1.0330 1.0330 1.0081 1.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.06401383
-Hartree energ DENC = -77830.01232060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68549891
PAW double counting = 82868.25601011 -82471.85089966
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5335.54822538
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67715593 eV
energy without entropy = -846.68875179 energy(sigma->0) = -846.68102122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1212877E-02 (-0.6918242E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6832709 magnetization
Broyden mixing:
rms(total) = 0.11939E-01 rms(broyden)= 0.11927E-01
rms(prec ) = 0.21068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4983
2.9379 2.5217 1.1437 1.1437 0.9051 0.9182 0.9182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.06401383
-Hartree energ DENC = -77846.51170352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82790735
PAW double counting = 82545.55001974 -82149.07931644
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5319.25805662
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67836881 eV
energy without entropy = -846.68996467 energy(sigma->0) = -846.68223410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3466922E-02 (-0.4577393E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6883282 magnetization
Broyden mixing:
rms(total) = 0.13566E-01 rms(broyden)= 0.13560E-01
rms(prec ) = 0.17679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5034
3.1293 2.5438 1.1311 1.1311 1.1492 1.1492 0.8966 0.8966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.06401383
-Hartree energ DENC = -77859.10949883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89891832
PAW double counting = 82435.96972969 -82039.44821504
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5306.78555055
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68183573 eV
energy without entropy = -846.69343159 energy(sigma->0) = -846.68570102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4240524E-02 (-0.3090788E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6884901 magnetization
Broyden mixing:
rms(total) = 0.96042E-02 rms(broyden)= 0.95957E-02
rms(prec ) = 0.12390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5739
3.4008 2.4823 2.0144 1.1476 1.1476 0.9038 1.0396 1.0145 1.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.06401383
-Hartree energ DENC = -77866.37190076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92271177
PAW double counting = 82482.76976190 -82086.24561569
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5299.55381416
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68607625 eV
energy without entropy = -846.69767212 energy(sigma->0) = -846.68994154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4559676E-02 (-0.1134370E-03)
number of electron 559.9999824 magnetization
augmentation part 41.6855995 magnetization
Broyden mixing:
rms(total) = 0.35188E-02 rms(broyden)= 0.35126E-02
rms(prec ) = 0.55433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6979
4.7114 2.7416 2.4949 1.0965 1.0965 1.0679 1.0679 0.9113 0.9113 0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.06401383
-Hartree energ DENC = -77874.08948677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95922107
PAW double counting = 82574.82454651 -82178.31044944
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5291.86724799
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69063593 eV
energy without entropy = -846.70223179 energy(sigma->0) = -846.69450122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2500107E-02 (-0.4279038E-04)
number of electron 559.9999824 magnetization
augmentation part 41.6847568 magnetization
Broyden mixing:
rms(total) = 0.38247E-02 rms(broyden)= 0.38234E-02
rms(prec ) = 0.45090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7194
5.3022 2.8437 2.4716 1.0539 1.0539 1.2288 1.0211 1.0211 1.1318 0.8989
0.8862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.06401383
-Hartree energ DENC = -77878.65378138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96356605
PAW double counting = 82599.75949167 -82203.24858688
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.30660618
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69313604 eV
energy without entropy = -846.70473190 energy(sigma->0) = -846.69700132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1066723E-02 (-0.2571594E-04)
number of electron 559.9999824 magnetization
augmentation part 41.6848694 magnetization
Broyden mixing:
rms(total) = 0.27140E-02 rms(broyden)= 0.27118E-02
rms(prec ) = 0.31757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6949
5.5897 2.8323 2.4608 1.3528 1.0239 1.0239 1.1526 1.1526 1.0472 1.0472
0.8278 0.8278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.06401383
-Hartree energ DENC = -77879.85235075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95782822
PAW double counting = 82585.09885822 -82188.58882457
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5286.10249457
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69420276 eV
energy without entropy = -846.70579862 energy(sigma->0) = -846.69806805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) :-0.6550354E-03 (-0.3412134E-05)
number of electron 559.9999824 magnetization
augmentation part 41.6851604 magnetization
Broyden mixing:
rms(total) = 0.14431E-02 rms(broyden)= 0.14428E-02
rms(prec ) = 0.18324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8401
6.6663 3.1309 2.4866 2.4866 0.9656 0.9656 1.1804 1.1804 0.8763 1.0202
1.0202 0.9711 0.9711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.06401383
-Hartree energ DENC = -77880.51104787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95529675
PAW double counting = 82574.23815143 -82177.72850433
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.44153447
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69485780 eV
energy without entropy = -846.70645366 energy(sigma->0) = -846.69872308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.6041063E-03 (-0.4130113E-05)
number of electron 559.9999824 magnetization
augmentation part 41.6854393 magnetization
Broyden mixing:
rms(total) = 0.71316E-03 rms(broyden)= 0.71236E-03
rms(prec ) = 0.87897E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8460
7.0787 3.3809 2.5847 2.4914 0.9847 0.9847 1.1895 1.1895 1.0221 1.0221
1.0957 1.0957 0.8623 0.8623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.06401383
-Hartree energ DENC = -77881.27855286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95276887
PAW double counting = 82566.59844010 -82170.08962285
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.67127585
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69546190 eV
energy without entropy = -846.70705777 energy(sigma->0) = -846.69932719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.1123760E-03 (-0.3308431E-05)
number of electron 559.9999824 magnetization
augmentation part 41.6852609 magnetization
Broyden mixing:
rms(total) = 0.68941E-03 rms(broyden)= 0.68825E-03
rms(prec ) = 0.77198E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8074
7.3259 3.5389 2.7981 2.4818 1.2223 1.2223 0.9799 0.9799 1.1934 1.0715
0.9311 0.9311 0.9223 0.8677 0.6456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.06401383
-Hartree energ DENC = -77881.45840416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95485714
PAW double counting = 82568.12782394 -82171.61886948
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.49376240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69557428 eV
energy without entropy = -846.70717014 energy(sigma->0) = -846.69943957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4231191E-04 (-0.3212714E-06)
number of electron 559.9999824 magnetization
augmentation part 41.6853723 magnetization
Broyden mixing:
rms(total) = 0.58838E-03 rms(broyden)= 0.58834E-03
rms(prec ) = 0.63867E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8139
7.3961 3.7352 2.8068 2.4486 1.6651 0.9695 0.9695 1.1933 1.1933 0.9769
0.9769 1.0496 1.0496 0.8612 0.8651 0.8651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.06401383
-Hartree energ DENC = -77881.51644071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95496988
PAW double counting = 82567.29302239 -82170.78303807
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.43691078
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69561659 eV
energy without entropy = -846.70721245 energy(sigma->0) = -846.69948188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2299788E-04 (-0.2253171E-06)
number of electron 559.9999824 magnetization
augmentation part 41.6854053 magnetization
Broyden mixing:
rms(total) = 0.26646E-03 rms(broyden)= 0.26633E-03
rms(prec ) = 0.30328E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8862
7.7308 4.5968 2.9275 2.4940 2.2297 0.9821 0.9821 1.1717 1.1717 0.9705
0.9705 1.0269 1.0269 1.0846 1.0083 0.8454 0.8454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.06401383
-Hartree energ DENC = -77881.56264819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95547264
PAW double counting = 82569.69767503 -82173.18708697
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.39183279
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69563959 eV
energy without entropy = -846.70723545 energy(sigma->0) = -846.69950488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1065587E-04 (-0.1583625E-06)
number of electron 559.9999824 magnetization
augmentation part 41.6853587 magnetization
Broyden mixing:
rms(total) = 0.12027E-03 rms(broyden)= 0.12009E-03
rms(prec ) = 0.14146E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8859
7.7531 4.7921 2.8467 2.4723 2.4723 1.5218 0.9871 0.9871 1.1158 1.1158
1.1835 1.1835 0.9763 0.9763 0.9705 0.8717 0.8599 0.8599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.06401383
-Hartree energ DENC = -77881.62659285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95638314
PAW double counting = 82570.44984827 -82173.93895753
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.32911196
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69565024 eV
energy without entropy = -846.70724611 energy(sigma->0) = -846.69951553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2624729E-05 (-0.6621702E-07)
number of electron 559.9999824 magnetization
augmentation part 41.6853587 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45964.06401383
-Hartree energ DENC = -77881.65798223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95670773
PAW double counting = 82570.71445549 -82174.20377688
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.29783767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69565287 eV
energy without entropy = -846.70724873 energy(sigma->0) = -846.69951816
--------------------------------------------------------------------------------------------------------
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 -90.3249 2 -90.3098 3 -90.2140 4 -89.9541 5 -90.1001
6 -90.2264 7 -90.4361 8 -90.2030 9 -90.2538 10 -90.2675
11 -89.9263 12 -90.4606 13 -90.2137 14 -90.3783 15 -90.4689
16 -90.2918 17 -91.2340 18 -89.9677 19 -90.4173 20 -90.1981
21 -90.5041 22 -90.2588 23 -90.1846 24 -90.7462 25 -89.9464
26 -90.5956 27 -90.1918 28 -91.2369 29 -90.8618 30 -90.6112
31 -90.6795 32 -75.4391 33 -76.3346 34 -76.1595 35 -76.0188
36 -76.4526 37 -76.1433 38 -76.1523 39 -75.9007 40 -76.0634
41 -76.2709 42 -76.0728 43 -75.7627 44 -76.2080 45 -76.3337
46 -76.2101 47 -76.7921 48 -75.4677 49 -76.0089 50 -76.1116
51 -76.1401 52 -76.4198 53 -76.2286 54 -76.1671 55 -76.1880
56 -76.0511 57 -76.3373 58 -76.0523 59 -76.3664 60 -76.1372
61 -76.0883 62 -76.6534 63 -75.4678 64 -76.5214 65 -76.1413
66 -76.9712 67 -76.5043 68 -76.4478 69 -76.1266 70 -76.6578
71 -76.0746 72 -76.3987 73 -76.0591 74 -76.5747 75 -76.2856
76 -76.8360 77 -76.3013 78 -76.3849 79 -75.4928 80 -76.1316
81 -76.0971 82 -76.6357 83 -76.4863 84 -76.2603 85 -76.1689
86 -76.9780 87 -76.0503 88 -76.5724 89 -76.0411 90 -76.5158
91 -76.1947 92 -76.3663 93 -76.2028 94 -76.3594 95 -76.5957
96 -76.5356 97 -76.4180 98 -76.3840 99 -76.0240 100 -76.4776
101 -74.5054 102 -38.9266 103 -40.6605 104 -38.9623 105 -40.6135
106 -38.9398 107 -40.7075 108 -38.9677 109 -40.6865 110 -40.5087
111 -40.3565 112 -40.6725 113 -40.2362 114 -40.1609 115 -40.7082
116 -38.3992 117 -38.4085
E-fermi : -1.0776 XC(G=0): -6.1423 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.8838 2.00000
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260 -3.0880 2.00000
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263 -3.0277 2.00000
264 -3.0127 2.00000
265 -2.9891 2.00000
266 -2.9744 2.00000
267 -2.9557 2.00000
268 -2.8828 2.00000
269 -2.8566 2.00000
270 -2.8455 2.00000
271 -2.8159 2.00000
272 -2.7435 2.00000
273 -2.7033 2.00000
274 -2.6719 2.00000
275 -2.6445 2.00000
276 -2.5607 2.00000
277 -2.5039 2.00000
278 -2.4870 2.00000
279 -2.4261 2.00000
280 -1.2461 2.00010
281 2.4939 -0.00000
282 3.1302 -0.00000
283 3.6095 -0.00000
284 3.9692 -0.00000
285 4.3130 0.00000
286 4.4687 0.00000
287 4.5014 0.00000
288 4.5361 0.00000
289 4.5908 0.00000
290 4.8133 0.00000
291 4.8406 0.00000
292 5.0283 0.00000
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294 5.1844 0.00000
295 5.2294 0.00000
296 5.2850 0.00000
297 5.3176 0.00000
298 5.3838 0.00000
299 5.4424 0.00000
300 5.4976 0.00000
301 5.6025 0.00000
302 5.6161 0.00000
303 5.7129 0.00000
304 5.7294 0.00000
305 5.8492 0.00000
306 5.8789 0.00000
307 5.9272 0.00000
308 6.0119 0.00000
309 6.0691 0.00000
310 6.0912 0.00000
311 6.1961 0.00000
312 6.2125 0.00000
313 6.2275 0.00000
314 6.2374 0.00000
315 6.3192 0.00000
316 6.3395 0.00000
317 6.3608 0.00000
318 6.4163 0.00000
319 6.4304 0.00000
320 6.4802 0.00000
321 6.5198 0.00000
322 6.5609 0.00000
323 6.5885 0.00000
324 6.5951 0.00000
325 6.6252 0.00000
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327 6.6570 0.00000
328 6.7554 0.00000
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331 6.8019 0.00000
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333 6.8662 0.00000
334 6.8798 0.00000
335 6.9041 0.00000
336 6.9228 0.00000
337 6.9564 0.00000
338 7.0106 0.00000
339 7.0370 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9749 2.00000
3 -21.8210 2.00000
4 -21.7870 2.00000
5 -21.7150 2.00000
6 -21.6252 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
19.212 26.809 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.809 37.416 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.284 -0.000 0.000 7.989 -0.000 0.000
-0.000 -0.000 -0.000 4.283 -0.000 -0.000 7.988 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.989
-0.004 -0.005 7.989 -0.000 0.000 14.909 -0.001 0.000
-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.908 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.909
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.200 0.017 0.076 -0.082 -0.008 -0.033
-7.077 3.881 -0.118 -0.011 -0.042 0.047 0.005 0.019
0.200 -0.118 5.979 0.059 -0.119 -1.968 -0.015 0.046
0.017 -0.011 0.059 6.441 0.022 -0.015 -2.147 -0.009
0.076 -0.042 -0.119 0.022 5.976 0.046 -0.009 -1.965
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-0.033 0.019 0.046 -0.009 -1.965 -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 57546.08545 57505.30299-69087.51298 -65.90593 418.89365 -164.44491
Hartree 67483.69390 67192.59842-56794.55725 2.99361 459.15542 -106.81558
E(xc) -2611.02662 -2609.62386 -2611.13272 0.62363 -0.11469 -0.48274
Local ************************117976.88708 72.60539 -897.89636 236.62359
n-local -800.72188 -794.63015 -781.25645 -10.49641 -5.33220 1.37151
augment 335.36312 332.10426 329.91255 0.65165 1.82419 2.00856
Kinetic 10530.07553 10478.79631 10443.06409 8.47159 27.87339 28.30193
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2161391 -22.9491560 -40.9984943 8.9435437 4.4034013 -3.4376278
in kB -13.1200219 -16.5289377 -29.5288226 6.4415125 3.1715129 -2.4759226
external PRESSURE = -19.7259274 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
-----------------------------------------------------------------------------------------------
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0.951E+02 -.155E+03 -.722E+03 -.104E+03 0.179E+03 0.698E+03 0.848E+01 -.244E+02 0.244E+02 0.739E-05 0.235E-03 0.891E-03
-.467E+02 0.179E+01 -.931E+03 0.225E+02 -.498E+01 0.958E+03 0.238E+02 0.362E+01 -.273E+02 -.156E-03 0.173E-03 0.803E-03
0.121E+03 -.115E+03 -.739E+03 -.150E+03 0.132E+03 0.770E+03 0.294E+02 -.171E+02 -.307E+02 -.556E-03 0.349E-03 0.861E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.118E-05 -.243E-04 -.297E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.101E-04 -.170E-04 -.103E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.147E-04 0.800E-05 -.147E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.791E-05 0.349E-04 -.131E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.342E-06 -.300E-04 -.153E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.179E-04 -.262E-04 -.703E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.171E-04 -.809E-05 0.393E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.679E-05 0.457E-04 -.942E-04
-.331E+02 0.388E+02 -.267E+02 0.389E+02 -.418E+02 0.221E+02 -.573E+01 0.303E+01 0.447E+01 0.234E-04 -.354E-04 0.154E-04
0.454E+02 0.550E+02 -.964E+02 -.513E+02 -.597E+02 0.931E+02 0.582E+01 0.468E+01 0.331E+01 0.255E-04 -.270E-04 0.835E-04
0.464E+02 -.766E+02 -.146E+03 -.514E+02 0.833E+02 0.146E+03 0.492E+01 -.670E+01 0.463E+00 -.183E-04 -.644E-04 0.113E-03
-.242E+02 0.748E+02 -.163E+03 0.266E+02 -.824E+02 0.163E+03 -.239E+01 0.773E+01 -.484E+00 0.223E-04 0.288E-04 0.179E-03
0.382E+02 -.300E+01 -.194E+03 -.431E+02 0.283E+00 0.200E+03 0.510E+01 0.260E+01 -.611E+01 0.565E-05 0.401E-04 0.186E-03
-.917E+02 -.710E+01 -.156E+03 0.997E+02 0.803E+01 0.157E+03 -.816E+01 -.785E+00 -.909E+00 0.209E-04 0.470E-04 0.101E-03
-.506E+02 0.204E+02 -.140E+03 0.566E+02 -.236E+02 0.141E+03 -.664E+01 0.362E+01 -.156E+01 -.105E-03 0.507E-04 0.104E-03
0.289E+02 -.315E+02 -.705E+02 -.298E+02 0.317E+02 0.635E+02 0.900E+00 -.235E+00 0.775E+01 -.607E-04 0.586E-04 0.201E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.355E+02 0.997E+02 0.959E-13 0.526E-12 0.211E-11 0.137E+03 0.356E+02 -.997E+02 -.588E-03 0.777E-03 0.198E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.019655 0.072662 0.048678
3.63426 1.19171 7.19257 -0.079968 -0.056276 -0.086221
2.94391 0.85309 14.25717 -0.076878 -0.091776 -0.129722
0.97123 3.85722 3.50329 -0.011852 -0.028177 -0.036024
0.90298 3.70573 10.83359 -0.062088 0.504016 -0.575225
3.41744 3.59745 5.35298 -0.005017 0.008679 -0.092053
3.35724 3.37351 12.56723 0.021863 0.004979 0.101361
1.24822 6.13428 8.94548 -0.101288 -0.212395 0.208330
3.69168 6.06675 7.18110 -0.035701 0.005635 0.023454
3.28421 5.73837 14.52778 -0.072197 -0.032799 -0.107366
1.09875 8.71490 3.43082 -0.002342 -0.012188 -0.051231
0.85291 8.51974 10.85694 0.446557 -0.196601 -0.011417
3.49687 8.47842 5.34982 -0.013267 -0.033607 -0.096876
3.37086 8.15723 12.63963 0.046502 -0.014324 0.038174
6.08082 1.67149 9.05690 0.018456 -0.053382 -0.228276
8.46497 0.94761 7.21716 0.071853 -0.028691 -0.123562
7.92665 1.18774 14.44992 0.098010 0.011650 0.005117
5.80672 3.57953 3.47663 0.043010 -0.016062 -0.024692
5.83939 4.12208 10.79654 -0.264108 0.853196 -0.215847
8.24510 3.37049 5.37307 0.016702 0.059244 -0.095875
8.16415 3.43956 12.55516 0.034158 0.018679 -0.044166
6.15272 6.59847 9.01979 -0.059923 -0.079907 0.098820
8.52731 5.87548 7.14392 0.061135 0.014417 0.007823
7.99612 6.40212 15.23319 -0.112646 -0.061932 -0.053884
5.87792 8.45681 3.45466 0.041423 -0.007173 -0.015174
5.74215 8.99612 10.84903 0.345288 -0.652456 0.583105
8.34349 8.26946 5.30158 -0.001013 0.011848 -0.118884
8.19654 8.34355 12.75651 0.026038 0.166105 -0.088755
9.40910 3.77074 15.24820 0.111594 -0.127570 -0.036930
5.28109 2.08386 15.19800 -0.079368 -0.084455 -0.107110
5.61605 4.94115 16.31615 -0.445325 0.165294 -0.421619
0.68906 0.15158 2.41805 -0.010915 -0.018371 0.024077
0.78567 0.28331 10.26951 -0.113739 -0.013338 -0.027039
2.92915 2.34931 6.28508 0.005435 0.005402 0.039806
2.93564 1.81499 12.93200 -0.028257 0.023136 -0.044591
1.49618 2.62137 2.51760 0.004389 0.039346 0.014539
1.51343 2.69829 9.71899 -0.027478 -0.153944 -0.062421
4.06631 4.77389 6.27283 0.021310 -0.067886 -0.003146
3.50161 4.24321 13.95000 0.015328 -0.056792 -0.114560
4.52441 3.01355 4.30959 0.029845 -0.022212 0.017747
4.36128 3.65678 11.25752 -0.512930 -0.658336 1.250705
2.16173 4.24702 4.55125 -0.037661 0.020405 0.024772
1.92658 3.96434 12.03124 0.026616 0.015482 0.007584
2.59657 0.68791 8.34404 0.020563 -0.004024 -0.009917
1.46754 0.69322 14.92428 -0.048637 0.012810 0.016256
0.12807 1.41329 7.87155 -0.031670 0.026907 -0.017141
8.72785 2.25095 15.42607 -0.009064 0.039451 0.033360
0.48642 5.07362 2.56712 -0.004907 -0.018185 0.027887
0.68239 5.13945 10.10047 -0.273968 0.156711 -0.451872
2.99592 7.23511 6.28094 -0.014487 0.045192 -0.000979
3.73771 6.70462 13.27165 0.155077 0.071860 0.030375
1.60715 7.43449 2.49554 0.003230 0.003314 0.025745
1.39514 7.58721 9.65202 -0.041501 0.126248 0.028114
4.10124 9.67208 6.28252 0.020256 -0.024145 0.029141
3.66028 9.20089 13.85231 0.009760 -0.017893 -0.035437
4.63566 7.89038 4.34491 0.010749 0.002778 0.037586
4.27747 8.48321 11.32740 0.099714 -0.114529 0.058472
2.26703 9.11407 4.49902 -0.014658 0.024314 0.038518
1.82073 8.40218 12.17037 0.083202 -0.144205 0.010841
2.69151 5.62938 8.39388 0.060049 0.019939 -0.061247
0.27148 6.26216 7.65740 -0.009652 0.062000 -0.070797
8.99845 5.23922 15.91485 0.112545 0.036730 0.098842
5.42859 9.62889 2.44543 0.011172 -0.013782 0.017167
5.59987 0.78541 10.34024 0.074259 -0.055991 0.248468
7.95691 1.90265 6.00586 -0.026982 0.021446 0.045846
7.64950 1.95516 13.02687 -0.001168 0.037811 -0.015995
6.33020 2.31104 2.53359 -0.014778 0.025644 0.012429
6.41125 3.16724 9.60722 0.081787 -0.048659 0.202810
8.55761 4.33848 6.64003 -0.012516 -0.085059 -0.026414
8.98583 4.17815 13.72589 0.055335 -0.001314 -0.010663
9.49345 3.21236 4.35201 0.047501 -0.032602 0.007772
9.21417 3.18482 11.40914 1.076180 -0.317902 -1.698555
6.97112 3.95283 4.55476 -0.040089 0.013078 0.020278
6.87350 4.24575 12.05113 -0.010490 0.001357 -0.023065
7.38561 0.95345 8.42688 -0.093028 0.026720 0.087362
6.50442 0.95861 15.24627 0.071370 -0.149107 -0.023234
4.94423 1.81539 7.91366 0.080191 0.017381 0.094072
3.82843 1.44180 15.50632 0.007796 0.014038 0.037359
5.39188 4.76836 2.47371 -0.007344 -0.005253 -0.004163
5.71996 5.64559 10.25988 -0.193736 0.056969 -0.327412
8.04192 6.78240 5.88734 -0.033268 0.037212 0.010544
8.18183 7.00695 13.70581 0.165894 -0.063707 0.032339
6.37031 7.17392 2.51569 0.011532 0.019959 0.018357
6.31022 8.09821 9.62411 -0.002945 0.125214 -0.042312
8.65981 9.20799 6.59356 0.011648 -0.021717 0.027458
8.64205 9.53828 13.90658 -0.012301 -0.000914 0.017414
9.59077 8.13619 4.28109 0.059271 -0.028197 0.025297
9.11864 8.07752 11.38299 -0.693182 0.428493 1.635932
7.07350 8.86620 4.48648 -0.049622 0.038610 0.005638
6.75022 8.83344 12.16333 -0.006042 -0.002797 -0.020926
7.55532 6.06459 8.42570 -0.024101 -0.007389 0.003681
6.56690 5.62862 15.19097 0.102164 -0.152757 -0.300876
5.06044 6.64361 7.82687 0.012218 0.021218 -0.037721
4.17362 5.69871 15.94063 0.220013 -0.115374 -0.001215
5.48332 3.32534 16.19321 0.239047 0.002458 -0.008410
5.27316 2.59586 13.63153 -0.024315 -0.083215 -0.133284
8.07235 7.57909 16.36439 0.057017 -0.024778 0.020706
1.18779 3.56442 15.76995 -0.035272 -0.070229 -0.023311
1.77468 6.28452 14.80074 0.077028 0.164759 0.080479
6.26571 5.08444 17.81865 -0.370945 0.420429 0.090216
3.89387 6.48711 18.51653 0.355447 -0.096818 0.091772
0.99677 1.09538 2.51430 0.003277 -0.016118 -0.014460
1.93781 2.90544 1.70088 0.007553 -0.015920 -0.006447
0.92650 5.96792 2.56807 0.010168 0.010626 -0.012607
2.03831 7.68318 1.66149 0.000558 -0.016602 0.001982
5.76374 0.82128 2.53251 0.003270 -0.015305 -0.029092
6.70644 2.57656 1.67841 -0.000019 -0.012233 0.000814
5.76637 5.69054 2.53888 0.013620 0.017798 -0.012741
6.75992 7.42664 1.66255 0.003739 -0.020243 0.002172
5.99778 2.20654 13.09643 0.040288 -0.050413 -0.095566
0.78559 0.13436 14.50517 -0.047997 -0.026969 -0.019813
7.48868 8.35041 16.27933 -0.013623 0.013802 -0.006543
1.45544 2.62163 15.81408 -0.014386 0.057036 -0.005147
1.20204 5.96444 15.51540 0.138465 -0.118490 0.266320
7.23229 5.17904 17.89288 -0.140010 0.152177 -0.040125
4.75102 6.01550 18.68191 -0.644640 0.450785 -0.108401
3.81291 6.50108 17.53141 -0.002812 -0.029962 0.674644
-----------------------------------------------------------------------------------
total drift: 0.063824 0.109467 0.021550
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.6956528688 eV
energy without entropy= -846.7072487317 energy(sigma->0) = -846.69951816
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.990 0.507 2.129
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.470 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.958 0.485 2.062
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.514 2.114
13 0.619 0.975 0.508 2.102
14 0.620 0.976 0.507 2.103
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 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.519 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.950 0.474 2.044
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.442 1.946
29 0.624 0.957 0.475 2.056
30 0.631 0.990 0.506 2.127
31 0.621 0.961 0.484 2.066
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 2.979 0.006 4.221
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 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.973 0.010 4.222
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.984 0.005 4.223
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 4.237
56 1.235 2.991 0.006 4.231
57 1.232 2.997 0.005 4.234
58 1.234 2.992 0.005 4.231
59 1.233 2.989 0.005 4.227
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.958 0.007 4.205
77 1.231 3.005 0.005 4.241
78 1.244 2.974 0.008 4.226
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 2.949 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.992 0.006 4.238
93 1.231 3.007 0.005 4.242
94 1.235 2.962 0.005 4.203
95 1.234 3.004 0.005 4.243
96 1.245 2.986 0.011 4.242
97 1.243 2.957 0.011 4.211
98 1.246 2.956 0.011 4.213
99 1.240 2.970 0.010 4.220
100 1.238 2.966 0.010 4.214
101 1.249 2.926 0.014 4.189
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.147 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.150 0.006 0.000 0.156
116 0.150 0.005 0.000 0.156
117 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 108.11 239.34 16.13 363.58
total amount of memory used by VASP MPI-rank0 426163. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12097. 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): 1074.109
User time (sec): 883.213
System time (sec): 190.896
Elapsed time (sec): 1075.130
Maximum memory used (kb): 943468.
Average memory used (kb): N/A
Minor page faults: 320403
Major page faults: 0
Voluntary context switches: 24232