./iterations/neb0_image03_iter37_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 07:55:07
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 0.544- 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 1.61 78 1.62 96 1.65 76 1.66
31 0.576 0.507 0.696- 95 1.63 92 1.63 100 1.65 94 1.66
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 0.567- 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 0.924 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 0.429 0.585 0.680- 31 1.66 10 1.67
95 0.563 0.341 0.691- 30 1.61 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 1.65
101 0.400 0.665 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 0.124 0.612 0.662- 99 0.97
115 0.742 0.532 0.764- 100 0.97
116 0.488 0.617 0.798- 101 0.99
117 0.392 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
0.302047450 0.087513550 0.608549380
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344522800 0.346166100 0.536423140
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.337211570 0.588857780 0.620168360
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346006610 0.837038850 0.539546520
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813491620 0.121954250 0.616791400
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837832110 0.352997640 0.535917900
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.820867220 0.657037770 0.650188420
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841193470 0.856342260 0.544487520
0.965603810 0.386925360 0.650867270
0.541864730 0.213570770 0.648632110
0.575799970 0.507179770 0.696290760
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301274550 0.186241010 0.551996510
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359472730 0.435400210 0.595471520
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197728190 0.406841310 0.513543090
0.266469850 0.070596270 0.356161400
0.150578850 0.071169730 0.636997240
0.013143400 0.145037230 0.335993460
0.895621170 0.231089500 0.658462970
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.383964000 0.688069200 0.566612920
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375623890 0.944236490 0.591272170
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186919700 0.862087670 0.519473020
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.923565020 0.537617230 0.679319690
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785042420 0.200671470 0.556050380
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922189970 0.428827850 0.585876370
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705393910 0.435721160 0.514388560
0.757940430 0.097847130 0.359697430
0.667598760 0.098360970 0.650783970
0.507396410 0.186302410 0.337791170
0.392769780 0.147854140 0.661870000
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.839842730 0.719140330 0.584985290
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886850420 0.978922480 0.593613470
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692756220 0.906516590 0.519183280
0.775356140 0.622372230 0.359647080
0.674218050 0.577509460 0.648228690
0.519321740 0.681792840 0.334086530
0.428588730 0.584639830 0.680416530
0.562781640 0.341014480 0.691185940
0.541129580 0.266406380 0.581777110
0.828431940 0.777795660 0.698534310
0.121935770 0.365762480 0.673112670
0.182462180 0.645117960 0.631936860
0.642590330 0.522382910 0.760518390
0.400040280 0.665447370 0.790263030
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
0.615570700 0.226396900 0.558993060
0.080570400 0.013809530 0.619142300
0.768543560 0.856997880 0.694887750
0.149363690 0.269004860 0.675000010
0.123537320 0.612027030 0.662350990
0.741837180 0.531736760 0.763560510
0.488100300 0.617226870 0.797634860
0.391692060 0.666686150 0.748335930
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
0.30204745 0.08751355 0.60854938
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34452280 0.34616610 0.53642314
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33721157 0.58885778 0.62016836
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34600661 0.83703885 0.53954652
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81349162 0.12195425 0.61679140
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83783211 0.35299764 0.53591790
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82086722 0.65703777 0.65018842
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84119347 0.85634226 0.54448752
0.96560381 0.38692536 0.65086727
0.54186473 0.21357077 0.64863211
0.57579997 0.50717977 0.69629076
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30127455 0.18624101 0.55199651
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35947273 0.43540021 0.59547152
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19772819 0.40684131 0.51354309
0.26646985 0.07059627 0.35616140
0.15057885 0.07116973 0.63699724
0.01314340 0.14503723 0.33599346
0.89562117 0.23108950 0.65846297
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38396400 0.68806920 0.56661292
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37562389 0.94423649 0.59127217
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18691970 0.86208767 0.51947302
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92356502 0.53761723 0.67931969
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78504242 0.20067147 0.55605038
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92218997 0.42882785 0.58587637
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70539391 0.43572116 0.51438856
0.75794043 0.09784713 0.35969743
0.66759876 0.09836097 0.65078397
0.50739641 0.18630241 0.33779117
0.39276978 0.14785414 0.66187000
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83984273 0.71914033 0.58498529
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88685042 0.97892248 0.59361347
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69275622 0.90651659 0.51918328
0.77535614 0.62237223 0.35964708
0.67421805 0.57750946 0.64822869
0.51932174 0.68179284 0.33408653
0.42858873 0.58463983 0.68041653
0.56278164 0.34101448 0.69118594
0.54112958 0.26640638 0.58177711
0.82843194 0.77779566 0.69853431
0.12193577 0.36576248 0.67311267
0.18246218 0.64511796 0.63193686
0.64259033 0.52238291 0.76051839
0.40004028 0.66544737 0.79026303
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
0.61557070 0.22639690 0.55899306
0.08057040 0.01380953 0.61914230
0.76854356 0.85699788 0.69488775
0.14936369 0.26900486 0.67500001
0.12353732 0.61202703 0.66235099
0.74183718 0.53173676 0.76356051
0.48810030 0.61722687 0.79763486
0.39169206 0.66668615 0.74833593
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94324701 0.85276004 14.25690014
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35714041 3.37315325 12.56714967
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28589745 5.73801864 14.52910588
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37159913 8.15637441 12.64032322
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92692266 1.18836124 14.44999155
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16410419 3.43972196 12.55531307
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.99879287 6.40238628 15.23240624
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19685835 8.34447301 12.75607938
9.40915252 3.77032452 15.24831012
5.28010333 2.08110193 15.19594551
5.61077916 4.94212198 16.31247711
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93571562 1.81479200 12.93199760
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.50281731 4.24267897 13.95051622
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92672676 3.96439191 12.03112318
2.59656749 0.68791265 8.34403531
1.46728850 0.69350062 14.92336750
0.12807350 1.41328918 7.87154726
8.72721928 2.25181004 15.42625975
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.74146808 6.70476647 13.27442617
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66019938 9.20094251 13.85213519
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82140537 8.40045812 12.17004768
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.99951310 5.23871433 15.91488432
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64970455 1.95540702 13.02697037
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98611417 4.17863580 13.72572412
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87358399 4.24580641 12.05093058
7.38561409 0.95345375 8.42687629
6.50529595 0.95846077 15.24635860
4.94423299 1.81539030 7.91366344
3.82727442 1.44073805 15.50607856
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.18369631 7.00753350 13.70484818
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64175428 9.53893390 13.90698642
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75043829 8.83338774 12.16325975
7.55531834 6.06459417 8.42569670
6.56979643 5.62743698 15.18649432
5.06043722 6.64360761 7.82687232
4.17630573 5.69691759 15.94058073
5.48392439 3.32295422 16.19288302
5.27293979 2.59594902 13.62968796
8.07250592 7.57908981 16.36503828
1.18818116 3.56410665 15.76946824
1.77796987 6.28623584 14.80481454
6.26160580 5.09026624 17.81718148
3.89812050 6.48433212 18.51402938
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
5.99831788 2.20608384 13.09591053
0.78510376 0.13456448 14.50506768
7.48893438 8.35086158 16.27960784
1.45544759 2.62126944 15.81368423
1.20378718 5.96378723 15.51734704
7.22869887 5.18141315 17.88845129
4.75620552 6.01445613 18.68673426
3.81677277 6.49640319 17.53177470
--------------------------------------------------------------------------------------------------------
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 426164. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12098. 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) : 0.4235304E+04 (-0.2386630E+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 = 45971.76257039
-Hartree energ DENC = -76075.98261212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08453471
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02084219
eigenvalues EBANDS = -1933.64142516
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.30382642 eV
energy without entropy = 4235.28298423 energy(sigma->0) = 4235.29687902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665240E+04 (-0.4566253E+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 = 45971.76257039
-Hartree energ DENC = -76075.98261212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08453471
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02135492
eigenvalues EBANDS = -6598.88167304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.93590874 eV
energy without entropy = -429.95726365 energy(sigma->0) = -429.94302704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5130762E+03 (-0.5108489E+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 = 45971.76257039
-Hartree energ DENC = -76075.98261212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08453471
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01164076
eigenvalues EBANDS = -7111.94811363
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.01206348 eV
energy without entropy = -943.02370424 energy(sigma->0) = -943.01594373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1225459E+02 (-0.1220818E+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 = 45971.76257039
-Hartree energ DENC = -76075.98261212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08453471
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01162892
eigenvalues EBANDS = -7124.20268874
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.26665043 eV
energy without entropy = -955.27827935 energy(sigma->0) = -955.27052674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4029914E+00 (-0.4024607E+00)
number of electron 559.9999773 magnetization
augmentation part 51.8967204 magnetization
Broyden mixing:
rms(total) = 0.81278E+01 rms(broyden)= 0.81222E+01
rms(prec ) = 0.84394E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.76257039
-Hartree energ DENC = -76075.98261212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08453471
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01162729
eigenvalues EBANDS = -7124.60567852
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.66964184 eV
energy without entropy = -955.68126913 energy(sigma->0) = -955.67351760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081430E+03 (-0.4708087E+02)
number of electron 559.9999816 magnetization
augmentation part 42.2563958 magnetization
Broyden mixing:
rms(total) = 0.37644E+01 rms(broyden)= 0.37621E+01
rms(prec ) = 0.37971E+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 = 45971.76257039
-Hartree energ DENC = -77379.28437627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.03468236
PAW double counting = 45925.24516745 -45528.62867645
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5773.38477672
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.52664242 eV
energy without entropy = -847.53823825 energy(sigma->0) = -847.53050770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4659848E+00 (-0.1445067E+01)
number of electron 559.9999817 magnetization
augmentation part 41.5738071 magnetization
Broyden mixing:
rms(total) = 0.14614E+01 rms(broyden)= 0.14612E+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 = 45971.76257039
-Hartree energ DENC = -77586.36251509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.19304414
PAW double counting = 65613.19824345 -65216.26628734
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5577.31448003
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06065763 eV
energy without entropy = -847.07225349 energy(sigma->0) = -847.06452292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3343613E+00 (-0.9673179E-01)
number of electron 559.9999817 magnetization
augmentation part 41.7881633 magnetization
Broyden mixing:
rms(total) = 0.59358E+00 rms(broyden)= 0.59357E+00
rms(prec ) = 0.61082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5565
1.0861 1.0861 2.4974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.76257039
-Hartree energ DENC = -77681.79898274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.13961321
PAW double counting = 75648.25067986 -75251.37684197
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5485.43210189
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72629629 eV
energy without entropy = -846.73789215 energy(sigma->0) = -846.73016158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4501344E-01 (-0.4118664E-01)
number of electron 559.9999817 magnetization
augmentation part 41.7130560 magnetization
Broyden mixing:
rms(total) = 0.85855E-01 rms(broyden)= 0.85809E-01
rms(prec ) = 0.96342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
2.5215 1.0366 1.0366 1.3976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.76257039
-Hartree energ DENC = -77804.37450598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03157680
PAW double counting = 83486.71581665 -83090.42501710
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5368.12049046
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68128286 eV
energy without entropy = -846.69287872 energy(sigma->0) = -846.68514814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6959843E-02 (-0.7466475E-02)
number of electron 559.9999817 magnetization
augmentation part 41.6698669 magnetization
Broyden mixing:
rms(total) = 0.60351E-01 rms(broyden)= 0.60322E-01
rms(prec ) = 0.68391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
2.5529 1.6377 1.0243 1.0243 0.6457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.76257039
-Hartree energ DENC = -77827.17708688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59269496
PAW double counting = 83071.29730772 -82674.97135388
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5345.92114186
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68824270 eV
energy without entropy = -846.69983856 energy(sigma->0) = -846.69210799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.7895142E-04 (-0.6764063E-03)
number of electron 559.9999817 magnetization
augmentation part 41.6832475 magnetization
Broyden mixing:
rms(total) = 0.34731E-01 rms(broyden)= 0.34728E-01
rms(prec ) = 0.43377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
2.5106 2.2088 1.0333 1.0333 1.0097 1.0097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.76257039
-Hartree energ DENC = -77837.25572118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69096475
PAW double counting = 82864.35267428 -82467.94750320
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5336.01991564
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68816375 eV
energy without entropy = -846.69975961 energy(sigma->0) = -846.69202903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1254634E-02 (-0.6930860E-03)
number of electron 559.9999817 magnetization
augmentation part 41.6835246 magnetization
Broyden mixing:
rms(total) = 0.11933E-01 rms(broyden)= 0.11921E-01
rms(prec ) = 0.21049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4986
2.9376 2.5216 1.1436 1.1436 0.9061 0.9188 0.9188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.76257039
-Hartree energ DENC = -77853.73549338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83337766
PAW double counting = 82540.57887470 -82144.10816449
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5319.74935011
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68941838 eV
energy without entropy = -846.70101424 energy(sigma->0) = -846.69328367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3477910E-02 (-0.4559767E-03)
number of electron 559.9999817 magnetization
augmentation part 41.6886124 magnetization
Broyden mixing:
rms(total) = 0.13568E-01 rms(broyden)= 0.13563E-01
rms(prec ) = 0.17677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
3.1267 2.5435 1.1291 1.1291 1.1488 1.1488 0.8975 0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.76257039
-Hartree energ DENC = -77866.29828121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90424686
PAW double counting = 82430.59733129 -82034.07568606
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5307.31184441
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69289629 eV
energy without entropy = -846.70449215 energy(sigma->0) = -846.69676158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4219278E-02 (-0.3066140E-03)
number of electron 559.9999817 magnetization
augmentation part 41.6887326 magnetization
Broyden mixing:
rms(total) = 0.96123E-02 rms(broyden)= 0.96038E-02
rms(prec ) = 0.12404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5759
3.4099 2.4820 2.0186 1.1483 1.1483 0.9056 1.0412 1.0146 1.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.76257039
-Hartree energ DENC = -77873.51917860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92810125
PAW double counting = 82477.17373438 -82080.64956059
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5300.12154925
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.69711557 eV
energy without entropy = -846.70871143 energy(sigma->0) = -846.70098086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4601070E-02 (-0.1155059E-03)
number of electron 559.9999817 magnetization
augmentation part 41.6858426 magnetization
Broyden mixing:
rms(total) = 0.35464E-02 rms(broyden)= 0.35402E-02
rms(prec ) = 0.55455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6991
4.7203 2.7429 2.4948 1.0946 1.0946 1.0683 1.0683 0.9147 0.9147 0.8779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.76257039
-Hartree energ DENC = -77881.32433123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96504973
PAW double counting = 82569.48169772 -82172.96736176
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5292.34810833
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70171664 eV
energy without entropy = -846.71331250 energy(sigma->0) = -846.70558193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2478734E-02 (-0.4254925E-04)
number of electron 559.9999817 magnetization
augmentation part 41.6850001 magnetization
Broyden mixing:
rms(total) = 0.38329E-02 rms(broyden)= 0.38316E-02
rms(prec ) = 0.45122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7186
5.2991 2.8409 2.4713 1.0528 1.0528 1.2303 1.0194 1.0194 1.1286 0.9128
0.8768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.76257039
-Hartree energ DENC = -77885.84253600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96913029
PAW double counting = 82594.34030479 -82197.82921233
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.83321936
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70419537 eV
energy without entropy = -846.71579123 energy(sigma->0) = -846.70806066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1058071E-02 (-0.2602866E-04)
number of electron 559.9999817 magnetization
augmentation part 41.6851152 magnetization
Broyden mixing:
rms(total) = 0.27419E-02 rms(broyden)= 0.27398E-02
rms(prec ) = 0.32019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6936
5.5830 2.8283 2.4609 1.3481 1.0204 1.0204 1.1541 1.1541 1.0463 1.0463
0.8309 0.8309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.76257039
-Hartree energ DENC = -77887.02282359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96340236
PAW double counting = 82579.40122818 -82182.89104156
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5286.64735607
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70525344 eV
energy without entropy = -846.71684931 energy(sigma->0) = -846.70911873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.6506097E-03 (-0.3410721E-05)
number of electron 559.9999817 magnetization
augmentation part 41.6854092 magnetization
Broyden mixing:
rms(total) = 0.14523E-02 rms(broyden)= 0.14520E-02
rms(prec ) = 0.18424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8399
6.6706 3.1323 2.4847 2.4847 0.9638 0.9638 1.1781 1.1781 0.8730 1.0242
1.0242 0.9708 0.9708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.76257039
-Hartree energ DENC = -77887.67916955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96084778
PAW double counting = 82568.62333853 -82172.11357253
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.98868553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70590405 eV
energy without entropy = -846.71749992 energy(sigma->0) = -846.70976934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.6069258E-03 (-0.4208145E-05)
number of electron 559.9999817 magnetization
augmentation part 41.6856837 magnetization
Broyden mixing:
rms(total) = 0.71700E-03 rms(broyden)= 0.71619E-03
rms(prec ) = 0.88296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8438
7.0731 3.3725 2.5774 2.4922 0.9822 0.9822 1.1885 1.1885 1.0213 1.0213
1.0934 1.0934 0.8639 0.8639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.76257039
-Hartree energ DENC = -77888.45243977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95827267
PAW double counting = 82560.94412589 -82164.43526481
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.21254221
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70651098 eV
energy without entropy = -846.71810684 energy(sigma->0) = -846.71037627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.1115361E-03 (-0.3341870E-05)
number of electron 559.9999817 magnetization
augmentation part 41.6855005 magnetization
Broyden mixing:
rms(total) = 0.69625E-03 rms(broyden)= 0.69510E-03
rms(prec ) = 0.77987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8060
7.3247 3.5309 2.7958 2.4828 1.2196 1.2196 0.9772 0.9772 1.1825 1.0765
0.9271 0.9271 0.9314 0.8624 0.6558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.76257039
-Hartree energ DENC = -77888.63102988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96038378
PAW double counting = 82562.50048734 -82165.99146657
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.03633443
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70662252 eV
energy without entropy = -846.71821838 energy(sigma->0) = -846.71048780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4322892E-04 (-0.3210430E-06)
number of electron 559.9999817 magnetization
augmentation part 41.6856174 magnetization
Broyden mixing:
rms(total) = 0.58995E-03 rms(broyden)= 0.58991E-03
rms(prec ) = 0.64089E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8128
7.3934 3.7323 2.8006 2.4483 1.6645 0.9675 0.9675 1.1889 1.1889 0.9801
0.9801 1.0497 1.0497 0.8627 0.8656 0.8656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.76257039
-Hartree energ DENC = -77888.68906448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96043619
PAW double counting = 82561.56935173 -82165.05927924
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.97944719
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70666574 eV
energy without entropy = -846.71826161 energy(sigma->0) = -846.71053103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2361202E-04 (-0.2313486E-06)
number of electron 559.9999817 magnetization
augmentation part 41.6856517 magnetization
Broyden mixing:
rms(total) = 0.26304E-03 rms(broyden)= 0.26291E-03
rms(prec ) = 0.30057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8847
7.7217 4.5911 2.9255 2.4936 2.2317 0.9790 0.9790 1.1673 1.1673 0.9723
0.9723 1.0267 1.0267 1.0835 1.0110 0.8457 0.8457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.76257039
-Hartree energ DENC = -77888.73593818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96095269
PAW double counting = 82564.03840389 -82167.52771526
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.93372973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70668936 eV
energy without entropy = -846.71828522 energy(sigma->0) = -846.71055464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1084193E-04 (-0.1585882E-06)
number of electron 559.9999817 magnetization
augmentation part 41.6856048 magnetization
Broyden mixing:
rms(total) = 0.12004E-03 rms(broyden)= 0.11987E-03
rms(prec ) = 0.14142E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8847
7.7457 4.7839 2.8446 2.4711 2.4711 1.5314 0.9842 0.9842 1.1144 1.1144
1.1799 1.1799 0.9747 0.9747 0.9692 0.8745 0.8634 0.8634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.76257039
-Hartree energ DENC = -77888.80059816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96188567
PAW double counting = 82564.78542932 -82168.27443304
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.87032124
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70670020 eV
energy without entropy = -846.71829606 energy(sigma->0) = -846.71056549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2631532E-05 (-0.6799709E-07)
number of electron 559.9999817 magnetization
augmentation part 41.6856048 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45971.76257039
-Hartree energ DENC = -77888.83242377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96221706
PAW double counting = 82565.05421213 -82168.54343557
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.83860992
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70670283 eV
energy without entropy = -846.71829869 energy(sigma->0) = -846.71056812
--------------------------------------------------------------------------------------------------------
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 -90.3274 2 -90.3111 3 -90.2166 4 -89.9546 5 -90.1028
6 -90.2272 7 -90.4415 8 -90.2044 9 -90.2549 10 -90.2827
11 -89.9267 12 -90.4643 13 -90.2145 14 -90.3864 15 -90.4703
16 -90.2931 17 -91.2341 18 -89.9681 19 -90.4176 20 -90.1989
21 -90.5039 22 -90.2600 23 -90.1857 24 -90.7387 25 -89.9469
26 -90.5979 27 -90.1926 28 -91.2355 29 -90.8596 30 -90.6117
31 -90.6711 32 -75.4394 33 -76.3385 34 -76.1605 35 -76.0235
36 -76.4528 37 -76.1457 38 -76.1532 39 -75.9084 40 -76.0640
41 -76.2717 42 -76.0734 43 -75.7681 44 -76.2098 45 -76.3402
46 -76.2120 47 -76.7958 48 -75.4679 49 -76.0107 50 -76.1126
51 -76.1492 52 -76.4200 53 -76.2297 54 -76.1681 55 -76.1934
56 -76.0517 57 -76.3399 58 -76.0530 59 -76.3699 60 -76.1386
61 -76.0895 62 -76.6493 63 -75.4681 64 -76.5235 65 -76.1423
66 -76.9746 67 -76.5045 68 -76.4486 69 -76.1276 70 -76.6544
71 -76.0752 72 -76.3989 73 -76.0597 74 -76.5739 75 -76.2870
76 -76.8389 77 -76.3026 78 -76.3929 79 -75.4931 80 -76.1324
81 -76.0980 82 -76.6302 83 -76.4865 84 -76.2619 85 -76.1700
86 -76.9792 87 -76.0509 88 -76.5752 89 -76.0417 90 -76.5186
91 -76.1958 92 -76.3362 93 -76.2039 94 -76.4007 95 -76.5730
96 -76.5388 97 -76.4109 98 -76.3857 99 -76.0342 100 -76.4528
101 -74.4986 102 -38.9268 103 -40.6606 104 -38.9626 105 -40.6137
106 -38.9401 107 -40.7076 108 -38.9680 109 -40.6866 110 -40.5107
111 -40.3638 112 -40.6620 113 -40.2392 114 -40.1670 115 -40.6859
116 -38.3772 117 -38.4450
E-fermi : -1.0749 XC(G=0): -6.1421 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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264 -3.0141 2.00000
265 -2.9920 2.00000
266 -2.9761 2.00000
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270 -2.8381 2.00000
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276 -2.5611 2.00000
277 -2.5044 2.00000
278 -2.4909 2.00000
279 -2.4265 2.00000
280 -1.2434 2.00009
281 2.4958 -0.00000
282 3.1301 -0.00000
283 3.6106 -0.00000
284 3.9767 -0.00000
285 4.3139 0.00000
286 4.4688 0.00000
287 4.5016 0.00000
288 4.5378 0.00000
289 4.5919 0.00000
290 4.8142 0.00000
291 4.8395 0.00000
292 5.0360 0.00000
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294 5.1836 0.00000
295 5.2290 0.00000
296 5.2841 0.00000
297 5.3171 0.00000
298 5.3852 0.00000
299 5.4444 0.00000
300 5.4991 0.00000
301 5.6024 0.00000
302 5.6151 0.00000
303 5.7133 0.00000
304 5.7324 0.00000
305 5.8504 0.00000
306 5.8807 0.00000
307 5.9300 0.00000
308 6.0116 0.00000
309 6.0686 0.00000
310 6.0906 0.00000
311 6.1957 0.00000
312 6.2126 0.00000
313 6.2271 0.00000
314 6.2370 0.00000
315 6.3180 0.00000
316 6.3377 0.00000
317 6.3605 0.00000
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333 6.8640 0.00000
334 6.8780 0.00000
335 6.9037 0.00000
336 6.9232 0.00000
337 6.9548 0.00000
338 7.0097 0.00000
339 7.0367 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9763 2.00000
3 -21.8199 2.00000
4 -21.7765 2.00000
5 -21.7163 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 26.810 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.810 37.417 -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 7.989 -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 7.989 -0.000 -0.001 14.909 -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 0.075 -0.081 -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
0.075 -0.042 -0.119 0.022 5.976 0.046 -0.009 -1.965
-0.081 0.047 -1.968 -0.015 0.046 0.668 0.005 -0.017
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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 57555.94351 57511.50764-69095.87710 -68.81600 419.64315 -163.82282
Hartree 67490.84879 67198.92389-56800.86312 2.00410 460.09086 -106.96409
E(xc) -2611.03413 -2609.62493 -2611.13057 0.62811 -0.11399 -0.48428
Local ************************117991.47045 76.38689 -899.70216 236.34700
n-local -800.56687 -794.69998 -781.43178 -10.65008 -5.36883 1.40630
augment 335.35076 332.11256 329.92480 0.65797 1.83115 2.00084
Kinetic 10529.90065 10478.83222 10443.23742 8.53153 28.00278 28.18162
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0204783 -23.1059734 -41.0727140 8.7425195 4.3829588 -3.3354177
in kB -12.9790988 -16.6418841 -29.5822787 6.2967266 3.1567894 -2.4023067
external PRESSURE = -19.7344205 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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0.121E+03 -.116E+03 -.740E+03 -.150E+03 0.133E+03 0.771E+03 0.294E+02 -.171E+02 -.306E+02 -.559E-03 0.347E-03 0.860E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.180E-05 -.220E-04 -.290E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.993E-05 -.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 0.158E-04 0.100E-04 -.142E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.769E-05 0.347E-04 -.131E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.203E-06 -.286E-04 -.147E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.186E-04 -.258E-04 -.716E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.163E-04 -.676E-05 0.459E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.716E-05 0.456E-04 -.946E-04
-.332E+02 0.388E+02 -.268E+02 0.389E+02 -.419E+02 0.222E+02 -.574E+01 0.303E+01 0.446E+01 0.238E-04 -.358E-04 0.155E-04
0.455E+02 0.550E+02 -.965E+02 -.513E+02 -.597E+02 0.931E+02 0.582E+01 0.468E+01 0.331E+01 0.282E-04 -.249E-04 0.855E-04
0.464E+02 -.765E+02 -.146E+03 -.513E+02 0.832E+02 0.146E+03 0.492E+01 -.670E+01 0.465E+00 -.169E-04 -.659E-04 0.113E-03
-.242E+02 0.748E+02 -.163E+03 0.265E+02 -.825E+02 0.163E+03 -.239E+01 0.773E+01 -.485E+00 0.216E-04 0.312E-04 0.179E-03
0.383E+02 -.282E+01 -.194E+03 -.433E+02 0.763E-01 0.200E+03 0.511E+01 0.262E+01 -.609E+01 0.696E-05 0.409E-04 0.185E-03
-.917E+02 -.682E+01 -.156E+03 0.998E+02 0.773E+01 0.157E+03 -.817E+01 -.760E+00 -.884E+00 0.204E-04 0.467E-04 0.102E-03
-.504E+02 0.201E+02 -.140E+03 0.563E+02 -.233E+02 0.142E+03 -.661E+01 0.359E+01 -.161E+01 -.102E-03 0.491E-04 0.104E-03
0.291E+02 -.314E+02 -.703E+02 -.300E+02 0.315E+02 0.631E+02 0.918E+00 -.225E+00 0.783E+01 -.613E-04 0.581E-04 0.199E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.349E+02 0.999E+02 0.433E-12 0.288E-12 -.138E-11 0.138E+03 0.350E+02 -.999E+02 -.577E-03 0.756E-03 0.200E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.020550 0.073882 0.046365
3.63426 1.19171 7.19257 -0.079511 -0.056039 -0.087151
2.94325 0.85276 14.25690 -0.076824 -0.101110 -0.151287
0.97123 3.85722 3.50329 -0.011784 -0.028027 -0.036710
0.90298 3.70573 10.83359 -0.066918 0.504079 -0.576941
3.41744 3.59745 5.35298 -0.004898 0.008946 -0.092735
3.35714 3.37315 12.56715 0.034651 0.009703 0.104415
1.24822 6.13428 8.94548 -0.101201 -0.211286 0.207551
3.69168 6.06675 7.18110 -0.035472 0.005779 0.022927
3.28590 5.73802 14.52911 -0.091829 -0.040979 -0.149875
1.09875 8.71490 3.43082 -0.002282 -0.012036 -0.051896
0.85291 8.51974 10.85694 0.452647 -0.203313 -0.010826
3.49687 8.47842 5.34982 -0.013212 -0.033587 -0.097538
3.37160 8.15637 12.64032 0.046081 -0.017196 0.029995
6.08082 1.67149 9.05690 0.018764 -0.051940 -0.228790
8.46497 0.94761 7.21716 0.071303 -0.028740 -0.124475
7.92692 1.18836 14.44999 0.097212 0.009273 0.007060
5.80672 3.57953 3.47663 0.043138 -0.015953 -0.025384
5.83939 4.12208 10.79654 -0.263363 0.853261 -0.215524
8.24510 3.37049 5.37307 0.016758 0.059604 -0.096529
8.16410 3.43972 12.55531 0.044105 0.030412 -0.043029
6.15272 6.59847 9.01979 -0.059844 -0.080679 0.098888
8.52731 5.87548 7.14392 0.061029 0.014475 0.007450
7.99879 6.40239 15.23241 -0.170516 -0.069835 -0.042066
5.87792 8.45681 3.45466 0.041524 -0.007055 -0.015840
5.74215 8.99612 10.84903 0.347598 -0.652715 0.582495
8.34349 8.26946 5.30158 -0.000976 0.011887 -0.119595
8.19686 8.34447 12.75608 0.027473 0.153998 -0.071016
9.40915 3.77032 15.24831 0.110188 -0.109160 -0.047691
5.28010 2.08110 15.19595 -0.056536 -0.012480 -0.065400
5.61078 4.94212 16.31248 -0.143037 0.067651 -0.378315
0.68906 0.15158 2.41805 -0.010808 -0.018334 0.024369
0.78567 0.28331 10.26951 -0.112545 -0.015107 -0.022530
2.92915 2.34931 6.28508 0.005462 0.005258 0.040270
2.93572 1.81479 12.93200 -0.033400 0.024087 -0.048397
1.49618 2.62137 2.51760 0.004455 0.039557 0.014822
1.51343 2.69829 9.71899 -0.027008 -0.153934 -0.061573
4.06631 4.77389 6.27283 0.021364 -0.067651 -0.002841
3.50282 4.24268 13.95052 0.003062 -0.042321 -0.113034
4.52441 3.01355 4.30959 0.029734 -0.022108 0.018132
4.36128 3.65678 11.25752 -0.516293 -0.657549 1.249809
2.16173 4.24702 4.55125 -0.037407 0.020499 0.025149
1.92673 3.96439 12.03112 0.029795 0.016514 0.014321
2.59657 0.68791 8.34404 0.019976 -0.003935 -0.009073
1.46729 0.69350 14.92337 -0.064329 0.011026 0.025282
0.12807 1.41329 7.87155 -0.030969 0.026872 -0.016073
8.72722 2.25181 15.42626 -0.005894 0.026890 0.035758
0.48642 5.07362 2.56712 -0.004797 -0.018126 0.028180
0.68239 5.13945 10.10047 -0.273221 0.156336 -0.451051
2.99592 7.23511 6.28094 -0.014420 0.045210 -0.000671
3.74147 6.70477 13.27443 0.141450 0.083604 0.019773
1.60715 7.43449 2.49554 0.003304 0.003522 0.025998
1.39514 7.58721 9.65202 -0.042492 0.126375 0.026213
4.10124 9.67208 6.28252 0.020285 -0.023790 0.029572
3.66020 9.20094 13.85214 0.009655 -0.018534 -0.032863
4.63566 7.89038 4.34491 0.010660 0.002914 0.037954
4.27747 8.48321 11.32740 0.097084 -0.119915 0.067981
2.26703 9.11407 4.49902 -0.014404 0.024447 0.038903
1.82141 8.40046 12.17005 0.084151 -0.145443 0.015423
2.69151 5.62938 8.39388 0.059967 0.019972 -0.060855
0.27148 6.26216 7.65740 -0.009466 0.061985 -0.070547
8.99951 5.23871 15.91488 0.124136 0.049733 0.104142
5.42859 9.62889 2.44543 0.011242 -0.013746 0.017458
5.59987 0.78541 10.34024 0.074039 -0.056713 0.249304
7.95691 1.90265 6.00586 -0.026791 0.021321 0.046305
7.64970 1.95541 13.02697 -0.003519 0.036604 -0.017773
6.33020 2.31104 2.53359 -0.014747 0.025865 0.012723
6.41125 3.16724 9.60722 0.081506 -0.049528 0.201926
8.55761 4.33848 6.64003 -0.012388 -0.084879 -0.026155
8.98611 4.17864 13.72572 0.058996 -0.009343 -0.006471
9.49345 3.21236 4.35201 0.047411 -0.032544 0.008147
9.21417 3.18482 11.40914 1.075849 -0.317935 -1.696263
6.97112 3.95283 4.55476 -0.039841 0.013173 0.020642
6.87358 4.24581 12.05093 -0.010699 0.001185 -0.022944
7.38561 0.95345 8.42688 -0.092889 0.026691 0.087671
6.50530 0.95846 15.24636 0.052330 -0.157919 -0.030239
4.94423 1.81539 7.91366 0.080169 0.017295 0.094297
3.82727 1.44074 15.50608 0.018292 0.015143 0.038839
5.39188 4.76836 2.47371 -0.007283 -0.005185 -0.003897
5.71996 5.64559 10.25988 -0.194450 0.057946 -0.328103
8.04192 6.78240 5.88734 -0.033149 0.037276 0.010807
8.18370 7.00753 13.70485 0.175366 -0.057721 0.037319
6.37031 7.17392 2.51569 0.011564 0.020185 0.018625
6.31022 8.09821 9.62411 -0.002890 0.125951 -0.041983
8.65981 9.20799 6.59356 0.011820 -0.021286 0.027948
8.64175 9.53893 13.90699 -0.003841 -0.007610 0.009861
9.59077 8.13619 4.28109 0.059188 -0.028089 0.025665
9.11864 8.07752 11.38299 -0.683732 0.435744 1.625888
7.07350 8.86620 4.48648 -0.049362 0.038742 0.006019
6.75044 8.83339 12.16326 -0.014441 0.003065 -0.025353
7.55532 6.06459 8.42570 -0.024034 -0.007116 0.003799
6.56980 5.62744 15.18649 0.024016 -0.192778 -0.218371
5.06044 6.64361 7.82687 0.012308 0.021482 -0.037583
4.17631 5.69692 15.94058 0.081014 -0.046716 -0.045001
5.48392 3.32295 16.19288 0.231384 0.048428 -0.030458
5.27294 2.59595 13.62969 -0.024214 -0.105643 -0.111710
8.07251 7.57909 16.36504 0.055337 -0.025832 0.004488
1.18818 3.56411 15.76947 -0.035516 -0.070953 -0.024999
1.77797 6.28624 14.80481 0.074300 0.161919 0.081826
6.26161 5.09027 17.81718 -0.395478 0.402025 0.024955
3.89812 6.48433 18.51403 0.378666 -0.107314 0.248811
0.99677 1.09538 2.51430 0.003352 -0.015963 -0.014517
1.93781 2.90544 1.70088 0.007612 -0.015802 -0.006536
0.92650 5.96792 2.56807 0.010237 0.010757 -0.012657
2.03831 7.68318 1.66149 0.000610 -0.016479 0.001924
5.76374 0.82128 2.53251 0.003361 -0.015136 -0.029151
6.70644 2.57656 1.67841 0.000068 -0.012115 0.000696
5.76637 5.69054 2.53888 0.013711 0.017937 -0.012788
6.75992 7.42664 1.66255 0.003837 -0.020130 0.002079
5.99832 2.20608 13.09591 0.039015 -0.048287 -0.101559
0.78510 0.13456 14.50507 -0.053436 -0.030311 -0.021969
7.48893 8.35086 16.27961 -0.004233 -0.001920 -0.007841
1.45545 2.62127 15.81368 -0.012086 0.055312 -0.004392
1.20379 5.96379 15.51735 0.139391 -0.118387 0.262431
7.22870 5.18141 17.88845 -0.134828 0.146493 -0.041477
4.75621 6.01446 18.68673 -0.692761 0.474999 -0.157626
3.81677 6.49640 17.53177 0.008713 -0.031028 0.576281
-----------------------------------------------------------------------------------
total drift: 0.054690 0.094479 0.018938
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.7067028294 eV
energy without entropy= -846.7182986920 energy(sigma->0) = -846.71056812
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.991 0.508 2.131
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 0.923 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 0.486 2.062
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.114
13 0.619 0.975 0.508 2.102
14 0.620 0.975 0.507 2.102
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
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 0.949 0.473 2.042
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 0.903 0.442 1.946
29 0.624 0.958 0.475 2.056
30 0.631 0.989 0.505 2.125
31 0.621 0.960 0.483 2.064
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 2.961 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 1.233 2.996 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 4.242
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 1.245 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 2.950 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 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.990 0.006 4.236
93 1.231 3.007 0.005 4.242
94 1.235 2.966 0.005 4.207
95 1.234 3.002 0.005 4.241
96 1.246 2.986 0.011 4.242
97 1.243 2.957 0.011 4.210
98 1.246 2.956 0.011 4.213
99 1.240 2.970 0.010 4.220
100 1.238 2.965 0.010 4.213
101 1.248 2.928 0.014 4.190
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 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 108.11 239.34 16.12 363.58
total amount of memory used by VASP MPI-rank0 426164. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12098. 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): 1054.422
User time (sec): 855.132
System time (sec): 199.290
Elapsed time (sec): 1054.795
Maximum memory used (kb): 944136.
Average memory used (kb): N/A
Minor page faults: 315753
Major page faults: 0
Voluntary context switches: 23563