./iterations/neb0_image03_iter33_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 06:33:21
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 0.344 0.346 0.536- 43 1.64 39 1.64 35 1.65 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 0.336 0.589 0.620- 39 1.62 99 1.63 51 1.65 94 1.68
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 0.838 0.539- 55 1.63 57 1.63 51 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 1.57 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.820 0.657 0.650- 92 1.62 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 1.67 47 1.68
30 0.542 0.214 0.649- 95 1.60 78 1.62 96 1.64 76 1.66
31 0.576 0.507 0.697- 92 1.62 95 1.62 100 1.66 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 1.65
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.359 0.436 0.595- 10 1.62 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 0.514- 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 1.68
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.382 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 0.863 0.520- 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 1.67 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- 21 1.64 17 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 1.57 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 0.667 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 0.839 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 0.673 0.578 0.649- 24 1.62 31 1.62
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.585 0.681- 31 1.67 10 1.68
95 0.563 0.342 0.691- 30 1.60 31 1.62
96 0.541 0.266 0.582- 110 0.98 30 1.64
97 0.828 0.778 0.698- 112 0.97 24 1.63
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.181 0.644 0.631- 114 0.97 10 1.63
100 0.645 0.519 0.761- 115 0.98 31 1.66
101 0.399 0.666 0.790- 116 0.97 117 0.97
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 0.615 0.227 0.559- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.768 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 0.745 0.531 0.765- 100 0.98
116 0.485 0.618 0.796- 101 0.97
117 0.391 0.668 0.749- 101 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.302390510 0.087666840 0.608616130
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344498830 0.346266140 0.536395180
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336417760 0.589057160 0.619964470
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.345542460 0.837679270 0.539377770
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813321830 0.121648300 0.616808850
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837903810 0.352913910 0.535870230
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.819746190 0.657059210 0.650383610
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841036550 0.855973410 0.544556600
0.965697570 0.387073710 0.650804820
0.542277810 0.214437570 0.648940280
0.575848240 0.507463250 0.696719280
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301272540 0.186415300 0.551975700
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358825880 0.435716490 0.595345300
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197645230 0.406811510 0.513578550
0.266469850 0.070596270 0.356161400
0.150712890 0.071093190 0.637199040
0.013143400 0.145037230 0.335993460
0.895898550 0.230686690 0.658433280
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.382089650 0.687850620 0.565991710
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375659390 0.944162620 0.591291980
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186608780 0.862910720 0.519546060
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.923019810 0.537940350 0.679342520
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784919780 0.200605070 0.556008950
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.921974770 0.428582520 0.585894980
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705315080 0.435721370 0.514439680
0.757940430 0.097847130 0.359697430
0.667179700 0.098464370 0.650769790
0.507396410 0.186302410 0.337791170
0.393339250 0.148412630 0.661931500
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.838823640 0.718807680 0.585197370
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886991590 0.978529830 0.593520830
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692618700 0.906549170 0.519202760
0.775356140 0.622372230 0.359647080
0.673387050 0.578345970 0.648875920
0.519321740 0.681792840 0.334086530
0.428529370 0.585064680 0.680642830
0.562612430 0.341801410 0.691316180
0.541308690 0.266422020 0.582158710
0.828321530 0.777735640 0.698377150
0.121752770 0.365836860 0.673211210
0.180717290 0.644439170 0.630947510
0.644950980 0.519238840 0.761280250
0.398627530 0.666368120 0.790260120
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
0.615283960 0.226642460 0.559122890
0.080785320 0.013697360 0.619149830
0.768438390 0.856776440 0.694837130
0.149332010 0.269235750 0.675066600
0.122595760 0.612279690 0.662009960
0.744750770 0.530573470 0.764570050
0.484589130 0.618194150 0.796377760
0.390902540 0.668383580 0.748884070
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
0.30239051 0.08766684 0.60861613
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34449883 0.34626614 0.53639518
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33641776 0.58905716 0.61996447
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34554246 0.83767927 0.53937777
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81332183 0.12164830 0.61680885
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83790381 0.35291391 0.53587023
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81974619 0.65705921 0.65038361
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84103655 0.85597341 0.54455660
0.96569757 0.38707371 0.65080482
0.54227781 0.21443757 0.64894028
0.57584824 0.50746325 0.69671928
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30127254 0.18641530 0.55197570
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35882588 0.43571649 0.59534530
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19764523 0.40681151 0.51357855
0.26646985 0.07059627 0.35616140
0.15071289 0.07109319 0.63719904
0.01314340 0.14503723 0.33599346
0.89589855 0.23068669 0.65843328
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38208965 0.68785062 0.56599171
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37565939 0.94416262 0.59129198
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18660878 0.86291072 0.51954606
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92301981 0.53794035 0.67934252
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78491978 0.20060507 0.55600895
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92197477 0.42858252 0.58589498
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70531508 0.43572137 0.51443968
0.75794043 0.09784713 0.35969743
0.66717970 0.09846437 0.65076979
0.50739641 0.18630241 0.33779117
0.39333925 0.14841263 0.66193150
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83882364 0.71880768 0.58519737
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88699159 0.97852983 0.59352083
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69261870 0.90654917 0.51920276
0.77535614 0.62237223 0.35964708
0.67338705 0.57834597 0.64887592
0.51932174 0.68179284 0.33408653
0.42852937 0.58506468 0.68064283
0.56261243 0.34180141 0.69131618
0.54130869 0.26642202 0.58215871
0.82832153 0.77773564 0.69837715
0.12175277 0.36583686 0.67321121
0.18071729 0.64443917 0.63094751
0.64495098 0.51923884 0.76128025
0.39862753 0.66636812 0.79026012
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
0.61528396 0.22664246 0.55912289
0.08078532 0.01369736 0.61914983
0.76843839 0.85677644 0.69483713
0.14933201 0.26923575 0.67506660
0.12259576 0.61227969 0.66200996
0.74475077 0.53057347 0.76457005
0.48458913 0.61819415 0.79637776
0.39090254 0.66838358 0.74888407
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94658989 0.85425374 14.25846394
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35690684 3.37412807 12.56649463
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.27816231 5.73996147 14.52432921
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36707630 8.16261486 12.63636979
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92526817 1.18537996 14.45040036
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16480285 3.43890607 12.55419627
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.98786919 6.40259520 15.23697909
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19532927 8.34087882 12.75769777
9.41006615 3.77177009 15.24684707
5.28412851 2.08954830 15.20316522
5.61124952 4.94488430 16.32251634
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93569604 1.81649034 12.93151007
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49651420 4.24576091 13.94755918
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92591837 3.96410153 12.03195392
2.59656749 0.68791265 8.34403531
1.46859463 0.69275479 14.92809521
0.12807350 1.41328918 7.87154726
8.72992216 2.24788493 15.42556419
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.72320382 6.70263655 13.25987266
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66054531 9.20022270 13.85259929
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81837567 8.40847819 12.17175884
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.99420039 5.24186291 15.91541917
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64850951 1.95476000 13.02599976
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98401719 4.17624522 13.72616011
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87281584 4.24580846 12.05212820
7.38561409 0.95345375 8.42687629
6.50121249 0.95946833 15.24602639
4.94423299 1.81539030 7.91366344
3.83282352 1.44618016 15.50751936
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.17376597 7.00429205 13.70981672
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64312989 9.53510779 13.90481608
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74909825 8.83370521 12.16371612
7.55531834 6.06459417 8.42569670
6.56169890 5.63558820 15.20165741
5.06043722 6.64360761 7.82687232
4.17572731 5.70105746 15.94588242
5.48227555 3.33062232 16.19593424
5.27468509 2.59610142 13.63862797
8.07143005 7.57850495 16.36135639
1.18639795 3.56483143 15.77177680
1.76096710 6.27962149 14.78163636
6.28460873 5.05962941 17.83503009
3.88435421 6.49330420 18.51396121
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
5.99552380 2.20847666 13.09895215
0.78719801 0.13347146 14.50524409
7.48790957 8.34870380 16.27842193
1.45513889 2.62351930 15.81524428
1.19461232 5.96624923 15.50935750
7.25708982 5.17007768 17.91210247
4.72199155 6.02388162 18.65728332
3.80907944 6.51294349 17.54461635
--------------------------------------------------------------------------------------------------------
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 426161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12095. 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) : 0.4235093E+04 (-0.2386665E+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 = 45941.17801796
-Hartree energ DENC = -76044.69683856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07814061
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02027339
eigenvalues EBANDS = -1934.54697321
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.09253659 eV
energy without entropy = 4235.07226320 energy(sigma->0) = 4235.08577879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4663287E+04 (-0.4564410E+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 = 45941.17801796
-Hartree energ DENC = -76044.69683856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07814061
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01879642
eigenvalues EBANDS = -6597.83232949
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.19429666 eV
energy without entropy = -428.21309308 energy(sigma->0) = -428.20056214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147546E+03 (-0.5125113E+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 = 45941.17801796
-Hartree energ DENC = -76044.69683856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07814061
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01324254
eigenvalues EBANDS = -7112.58138766
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.94890871 eV
energy without entropy = -942.96215125 energy(sigma->0) = -942.95332289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1233405E+02 (-0.1228740E+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 = 45941.17801796
-Hartree energ DENC = -76044.69683856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07814061
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01302674
eigenvalues EBANDS = -7124.91521917
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.28295602 eV
energy without entropy = -955.29598276 energy(sigma->0) = -955.28729827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4073787E+00 (-0.4068458E+00)
number of electron 559.9999793 magnetization
augmentation part 51.9029776 magnetization
Broyden mixing:
rms(total) = 0.81289E+01 rms(broyden)= 0.81233E+01
rms(prec ) = 0.84406E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.17801796
-Hartree energ DENC = -76044.69683856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07814061
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01297600
eigenvalues EBANDS = -7125.32254716
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.69033475 eV
energy without entropy = -955.70331075 energy(sigma->0) = -955.69466008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082148E+03 (-0.4710308E+02)
number of electron 559.9999829 magnetization
augmentation part 42.2602942 magnetization
Broyden mixing:
rms(total) = 0.37659E+01 rms(broyden)= 0.37636E+01
rms(prec ) = 0.37986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.17801796
-Hartree energ DENC = -77348.81356659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.05678367
PAW double counting = 45923.68358173 -45527.07314301
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5773.23598754
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.47554694 eV
energy without entropy = -847.48714278 energy(sigma->0) = -847.47941222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4745735E+00 (-0.1443054E+01)
number of electron 559.9999830 magnetization
augmentation part 41.5784292 magnetization
Broyden mixing:
rms(total) = 0.14615E+01 rms(broyden)= 0.14613E+01
rms(prec ) = 0.14894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
1.2781 1.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.17801796
-Hartree energ DENC = -77555.95981500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.21751174
PAW double counting = 65609.97783881 -65213.05214312
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5577.09115067
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00097343 eV
energy without entropy = -847.01256929 energy(sigma->0) = -847.00483872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3325477E+00 (-0.9657816E-01)
number of electron 559.9999830 magnetization
augmentation part 41.7913111 magnetization
Broyden mixing:
rms(total) = 0.59433E+00 rms(broyden)= 0.59431E+00
rms(prec ) = 0.61153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
1.0866 1.0866 2.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.17801796
-Hartree energ DENC = -77651.50170480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.17035702
PAW double counting = 75637.29366118 -75240.42869735
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5485.10882656
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66842569 eV
energy without entropy = -846.68002155 energy(sigma->0) = -846.67229098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.4401238E-01 (-0.4109086E-01)
number of electron 559.9999830 magnetization
augmentation part 41.7164589 magnetization
Broyden mixing:
rms(total) = 0.85871E-01 rms(broyden)= 0.85826E-01
rms(prec ) = 0.96220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4998
2.5197 1.0374 1.0374 1.4049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.17801796
-Hartree energ DENC = -77774.49425927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08103273
PAW double counting = 83494.00594977 -83097.72054429
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5367.40337707
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62441331 eV
energy without entropy = -846.63600917 energy(sigma->0) = -846.62827860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6944220E-02 (-0.7431361E-02)
number of electron 559.9999830 magnetization
augmentation part 41.6733287 magnetization
Broyden mixing:
rms(total) = 0.60008E-01 rms(broyden)= 0.59978E-01
rms(prec ) = 0.67994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3805
2.5517 1.6572 1.0270 1.0270 0.6398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.17801796
-Hartree energ DENC = -77797.04699071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62520252
PAW double counting = 83052.47376723 -82656.15254656
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5345.43757483
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63135753 eV
energy without entropy = -846.64295339 energy(sigma->0) = -846.63522282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.7947039E-04 (-0.6682010E-03)
number of electron 559.9999830 magnetization
augmentation part 41.6867369 magnetization
Broyden mixing:
rms(total) = 0.34382E-01 rms(broyden)= 0.34379E-01
rms(prec ) = 0.42971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.5104 2.2118 1.0317 1.0317 1.0088 1.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.17801796
-Hartree energ DENC = -77807.23505838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72667654
PAW double counting = 82845.40014667 -82448.99983506
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5335.42999265
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63127806 eV
energy without entropy = -846.64287392 energy(sigma->0) = -846.63514335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1208346E-02 (-0.6882565E-03)
number of electron 559.9999830 magnetization
augmentation part 41.6872507 magnetization
Broyden mixing:
rms(total) = 0.11877E-01 rms(broyden)= 0.11865E-01
rms(prec ) = 0.20912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
2.9341 2.5213 1.1431 1.1431 0.8988 0.9204 0.9204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.17801796
-Hartree energ DENC = -77823.58624504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86687147
PAW double counting = 82529.24649737 -82132.78177267
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5319.28462235
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63248641 eV
energy without entropy = -846.64408227 energy(sigma->0) = -846.63635169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3381933E-02 (-0.4397231E-03)
number of electron 559.9999830 magnetization
augmentation part 41.6922364 magnetization
Broyden mixing:
rms(total) = 0.13417E-01 rms(broyden)= 0.13411E-01
rms(prec ) = 0.17540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
3.1129 2.5443 1.1425 1.1425 1.1444 1.1444 0.8937 0.8937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.17801796
-Hartree energ DENC = -77836.05122743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93804605
PAW double counting = 82421.22524352 -82024.71054466
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5306.94417062
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63586834 eV
energy without entropy = -846.64746420 energy(sigma->0) = -846.63973363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4135742E-02 (-0.3015682E-03)
number of electron 559.9999830 magnetization
augmentation part 41.6922991 magnetization
Broyden mixing:
rms(total) = 0.94399E-02 rms(broyden)= 0.94313E-02
rms(prec ) = 0.12262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5804
3.4406 2.4778 2.0559 1.1423 1.1423 0.9000 1.0343 1.0150 1.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.17801796
-Hartree energ DENC = -77843.27698151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96215422
PAW double counting = 82468.35705269 -82071.83971156
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5299.74930275
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64000408 eV
energy without entropy = -846.65159994 energy(sigma->0) = -846.64386937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4556416E-02 (-0.1131968E-03)
number of electron 559.9999830 magnetization
augmentation part 41.6897351 magnetization
Broyden mixing:
rms(total) = 0.34864E-02 rms(broyden)= 0.34804E-02
rms(prec ) = 0.54665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6992
4.7128 2.7542 2.4934 1.0871 1.0871 1.0744 1.0744 0.9072 0.9072 0.8943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.17801796
-Hartree energ DENC = -77851.23317747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99892782
PAW double counting = 82558.97604798 -82162.46744152
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5291.82570213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64456050 eV
energy without entropy = -846.65615636 energy(sigma->0) = -846.64842579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2420063E-02 (-0.4240364E-04)
number of electron 559.9999830 magnetization
augmentation part 41.6887516 magnetization
Broyden mixing:
rms(total) = 0.37157E-02 rms(broyden)= 0.37144E-02
rms(prec ) = 0.44029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7182
5.3070 2.8324 2.4711 1.0423 1.0423 1.2251 1.0294 1.0294 1.1235 0.8987
0.8987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.17801796
-Hartree energ DENC = -77855.64950575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00301595
PAW double counting = 82583.56349561 -82187.05863946
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.41213172
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64698056 eV
energy without entropy = -846.65857642 energy(sigma->0) = -846.65084585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1075447E-02 (-0.2352323E-04)
number of electron 559.9999830 magnetization
augmentation part 41.6888989 magnetization
Broyden mixing:
rms(total) = 0.25801E-02 rms(broyden)= 0.25781E-02
rms(prec ) = 0.30437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7067
5.6079 2.8223 2.4559 1.3416 1.2219 1.2219 1.0050 1.0050 1.0515 1.0515
0.8477 0.8477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.17801796
-Hartree energ DENC = -77856.88189741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99753643
PAW double counting = 82567.76385006 -82171.25970733
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5286.17462257
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64805601 eV
energy without entropy = -846.65965187 energy(sigma->0) = -846.65192129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.6604443E-03 (-0.3144194E-05)
number of electron 559.9999830 magnetization
augmentation part 41.6891652 magnetization
Broyden mixing:
rms(total) = 0.13700E-02 rms(broyden)= 0.13697E-02
rms(prec ) = 0.17537E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8514
6.7406 3.1474 2.4977 2.4977 0.9715 0.9715 1.1911 1.1911 1.0409 1.0409
0.8781 0.9498 0.9498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.17801796
-Hartree energ DENC = -77857.54154065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99481225
PAW double counting = 82557.24738057 -82160.74369548
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.51245796
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64871645 eV
energy without entropy = -846.66031232 energy(sigma->0) = -846.65258174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5725014E-03 (-0.4010376E-05)
number of electron 559.9999830 magnetization
augmentation part 41.6894493 magnetization
Broyden mixing:
rms(total) = 0.68886E-03 rms(broyden)= 0.68805E-03
rms(prec ) = 0.84928E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8494
7.0763 3.3916 2.5889 2.4923 0.9871 0.9871 1.2019 1.2019 1.0236 1.0236
1.0913 1.0913 0.8678 0.8678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.17801796
-Hartree energ DENC = -77858.29314688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99248615
PAW double counting = 82550.69383176 -82154.19101211
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.75823268
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64928895 eV
energy without entropy = -846.66088482 energy(sigma->0) = -846.65315424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.1038873E-03 (-0.3070891E-05)
number of electron 559.9999830 magnetization
augmentation part 41.6892288 magnetization
Broyden mixing:
rms(total) = 0.66160E-03 rms(broyden)= 0.66053E-03
rms(prec ) = 0.74256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8138
7.3240 3.5389 2.8112 2.4772 1.2505 1.2505 0.9830 0.9830 1.2189 0.9199
0.9199 1.0133 1.0133 0.8354 0.6676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.17801796
-Hartree energ DENC = -77858.45239067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99466149
PAW double counting = 82552.04625420 -82155.54337876
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.60132391
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64939284 eV
energy without entropy = -846.66098870 energy(sigma->0) = -846.65325813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4240702E-04 (-0.3119824E-06)
number of electron 559.9999830 magnetization
augmentation part 41.6893454 magnetization
Broyden mixing:
rms(total) = 0.56342E-03 rms(broyden)= 0.56339E-03
rms(prec ) = 0.61256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8240
7.4168 3.7637 2.8187 2.4468 1.7192 0.9685 0.9685 1.2165 1.2165 0.9713
0.9713 1.0571 1.0571 0.8581 0.8672 0.8672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.17801796
-Hartree energ DENC = -77858.51259891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99482201
PAW double counting = 82551.38917268 -82154.88520976
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.54240608
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64943525 eV
energy without entropy = -846.66103111 energy(sigma->0) = -846.65330054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2260322E-04 (-0.2240336E-06)
number of electron 559.9999830 magnetization
augmentation part 41.6893851 magnetization
Broyden mixing:
rms(total) = 0.24851E-03 rms(broyden)= 0.24839E-03
rms(prec ) = 0.28388E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8901
7.7311 4.6057 2.9271 2.4938 2.2169 0.9839 0.9839 1.1856 1.1856 0.9793
0.9793 1.0366 1.0366 1.0809 1.0112 0.8469 0.8469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.17801796
-Hartree energ DENC = -77858.56011483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99528718
PAW double counting = 82553.69602895 -82157.19145361
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.49599035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64945785 eV
energy without entropy = -846.66105371 energy(sigma->0) = -846.65332314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9233059E-05 (-0.1478848E-06)
number of electron 559.9999830 magnetization
augmentation part 41.6893851 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45941.17801796
-Hartree energ DENC = -77858.61996534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99613977
PAW double counting = 82554.23189669 -82157.72710219
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.43722083
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64946708 eV
energy without entropy = -846.66106295 energy(sigma->0) = -846.65333237
--------------------------------------------------------------------------------------------------------
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 -90.3245 2 -90.3105 3 -90.2303 4 -89.9545 5 -90.1017
6 -90.2270 7 -90.4365 8 -90.2061 9 -90.2551 10 -90.3146
11 -89.9267 12 -90.4604 13 -90.2144 14 -90.3704 15 -90.4695
16 -90.2921 17 -91.2352 18 -89.9677 19 -90.4192 20 -90.1985
21 -90.4977 22 -90.2597 23 -90.1858 24 -90.7050 25 -89.9466
26 -90.5949 27 -90.1923 28 -91.2350 29 -90.8631 30 -90.5877
31 -90.6921 32 -75.4393 33 -76.3312 34 -76.1602 35 -76.0248
36 -76.4528 37 -76.1447 38 -76.1532 39 -75.9093 40 -76.0638
41 -76.2784 42 -76.0733 43 -75.7602 44 -76.2088 45 -76.3252
46 -76.2102 47 -76.7681 48 -75.4678 49 -76.0110 50 -76.1127
51 -76.1282 52 -76.4203 53 -76.2353 54 -76.1678 55 -76.2008
56 -76.0516 57 -76.3433 58 -76.0529 59 -76.3782 60 -76.1391
61 -76.0903 62 -76.6268 63 -75.4678 64 -76.5208 65 -76.1417
66 -76.9511 67 -76.5040 68 -76.4495 69 -76.1275 70 -76.6605
71 -76.0751 72 -76.4049 73 -76.0593 74 -76.5698 75 -76.2858
76 -76.8323 77 -76.3021 78 -76.3727 79 -75.4925 80 -76.1325
81 -76.0979 82 -76.6195 83 -76.4862 84 -76.2610 85 -76.1694
86 -76.9731 87 -76.0508 88 -76.5674 89 -76.0414 90 -76.5088
91 -76.1956 92 -76.3770 93 -76.2039 94 -76.3799 95 -76.5960
96 -76.5274 97 -76.4166 98 -76.3930 99 -76.0404 100 -76.3807
101 -74.6023 102 -38.9269 103 -40.6606 104 -38.9626 105 -40.6140
106 -38.9398 107 -40.7069 108 -38.9675 109 -40.6862 110 -40.5122
111 -40.3313 112 -40.6898 113 -40.2551 114 -40.1217 115 -40.5384
116 -38.7175 117 -38.6674
E-fermi : -1.1765 XC(G=0): -6.1426 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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255 -3.1980 2.00000
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258 -3.1189 2.00000
259 -3.0976 2.00000
260 -3.0882 2.00000
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262 -3.0572 2.00000
263 -3.0387 2.00000
264 -3.0134 2.00000
265 -2.9877 2.00000
266 -2.9747 2.00000
267 -2.9563 2.00000
268 -2.8994 2.00000
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270 -2.8524 2.00000
271 -2.8175 2.00000
272 -2.7478 2.00000
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275 -2.6633 2.00000
276 -2.5609 2.00000
277 -2.5042 2.00000
278 -2.4898 2.00000
279 -2.4263 2.00000
280 -1.3450 2.00015
281 2.4930 -0.00000
282 3.1302 -0.00000
283 3.6077 -0.00000
284 3.9285 -0.00000
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286 4.4689 0.00000
287 4.5018 0.00000
288 4.5365 0.00000
289 4.5902 0.00000
290 4.8182 0.00000
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294 5.1852 0.00000
295 5.2284 0.00000
296 5.2846 0.00000
297 5.3141 0.00000
298 5.3810 0.00000
299 5.4371 0.00000
300 5.4926 0.00000
301 5.6036 0.00000
302 5.6097 0.00000
303 5.7152 0.00000
304 5.7317 0.00000
305 5.8469 0.00000
306 5.8805 0.00000
307 5.9245 0.00000
308 6.0093 0.00000
309 6.0645 0.00000
310 6.0975 0.00000
311 6.1957 0.00000
312 6.2166 0.00000
313 6.2311 0.00000
314 6.2353 0.00000
315 6.3187 0.00000
316 6.3455 0.00000
317 6.3603 0.00000
318 6.4150 0.00000
319 6.4234 0.00000
320 6.4721 0.00000
321 6.5225 0.00000
322 6.5619 0.00000
323 6.5880 0.00000
324 6.5960 0.00000
325 6.6222 0.00000
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327 6.6521 0.00000
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333 6.8662 0.00000
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335 6.9065 0.00000
336 6.9253 0.00000
337 6.9477 0.00000
338 7.0082 0.00000
339 7.0322 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.212 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
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.200 0.016 0.076 -0.082 -0.008 -0.033
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0.016 -0.011 0.059 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.119 0.021 5.976 0.046 -0.009 -1.965
-0.082 0.047 -1.969 -0.015 0.046 0.668 0.005 -0.017
-0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-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 57521.90083 57485.15740-69066.06875 -64.48091 414.24899 -164.78878
Hartree 67459.47193 67171.84453-56772.58373 4.93875 454.89967 -106.32427
E(xc) -2611.09081 -2609.66964 -2611.15274 0.63020 -0.12191 -0.47320
Local ************************117934.20505 68.52657 -888.82336 236.21591
n-local -800.77839 -794.83070 -781.97014 -10.41338 -5.28177 1.24269
augment 335.39899 332.13279 329.91925 0.68592 1.81868 2.01395
Kinetic 10530.59200 10479.16760 10443.03116 8.74069 27.64549 28.47737
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.9360118 -22.6098545 -41.0227138 8.6278441 4.3857910 -3.6363134
in kB -12.9182625 -16.2845586 -29.5462665 6.2141325 3.1588293 -2.6190243
external PRESSURE = -19.5830292 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.463E+01 0.110E+02 0.734E+02 -.416E+01 -.102E+02 -.733E+02 -.446E+00 -.735E+00 -.428E-01 -.338E-04 -.935E-04 -.280E-03
0.235E+01 0.779E+01 0.231E+03 -.251E+01 -.759E+01 -.231E+03 0.797E-01 -.261E+00 -.307E+00 -.717E-05 -.392E-04 0.169E-03
0.458E+02 0.566E+02 -.455E+03 -.455E+02 -.578E+02 0.455E+03 -.355E+00 0.110E+01 -.159E+00 0.855E-04 -.227E-03 0.394E-03
0.239E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.147E+01 -.119E-04 -.868E-05 0.209E-03
0.171E+02 -.973E+00 -.770E+02 -.143E+02 0.222E+01 0.776E+02 -.283E+01 -.744E+00 -.114E+01 -.726E-04 -.107E-04 -.435E-03
0.817E+01 0.266E+00 0.375E+03 -.799E+01 -.877E-01 -.375E+03 -.184E+00 -.169E+00 0.297E+00 -.402E-04 -.509E-04 0.443E-03
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0.899E+02 -.467E+02 0.891E+03 -.116E+03 0.422E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.178E-03 -.308E-03 0.141E-03
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.243E-05 -.650E-04 -.195E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.258E-04 -.422E-04 -.739E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.238E-04 -.301E-04 0.989E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.226E-04 0.768E-04 -.138E-03
-.330E+02 0.386E+02 -.263E+02 0.388E+02 -.417E+02 0.217E+02 -.573E+01 0.303E+01 0.453E+01 0.201E-04 -.473E-04 -.902E-05
0.452E+02 0.548E+02 -.963E+02 -.510E+02 -.594E+02 0.930E+02 0.578E+01 0.465E+01 0.332E+01 -.157E-04 -.101E-03 0.388E-04
0.466E+02 -.768E+02 -.146E+03 -.516E+02 0.836E+02 0.146E+03 0.495E+01 -.673E+01 0.451E+00 -.107E-03 -.330E-04 0.136E-03
-.244E+02 0.749E+02 -.162E+03 0.268E+02 -.826E+02 0.163E+03 -.241E+01 0.776E+01 -.481E+00 0.449E-04 0.253E-05 0.254E-03
0.369E+02 -.381E+01 -.194E+03 -.417E+02 0.125E+01 0.200E+03 0.496E+01 0.250E+01 -.611E+01 0.104E-04 0.501E-04 0.293E-03
-.905E+02 -.810E+01 -.156E+03 0.979E+02 0.910E+01 0.157E+03 -.792E+01 -.870E+00 -.911E+00 -.520E-04 0.513E-04 0.165E-03
-.530E+02 0.223E+02 -.139E+03 0.604E+02 -.264E+02 0.140E+03 -.717E+01 0.399E+01 -.151E+01 -.148E-03 0.638E-04 0.146E-03
0.285E+02 -.318E+02 -.677E+02 -.296E+02 0.322E+02 0.594E+02 0.886E+00 -.282E+00 0.824E+01 -.681E-04 0.674E-04 0.308E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.373E+02 0.970E+02 0.508E-12 -.568E-13 -.284E-11 0.139E+03 0.374E+02 -.970E+02 -.859E-03 0.136E-02 0.230E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.016176 0.068679 0.050773
3.63426 1.19171 7.19257 -0.079854 -0.056130 -0.086717
2.94659 0.85425 14.25846 -0.097217 -0.056026 -0.077075
0.97123 3.85722 3.50329 -0.011998 -0.028162 -0.036530
0.90298 3.70573 10.83359 -0.054718 0.505406 -0.573098
3.41744 3.59745 5.35298 -0.004942 0.008466 -0.092833
3.35691 3.37413 12.56649 0.007540 0.017051 0.094012
1.24822 6.13428 8.94548 -0.101538 -0.218196 0.206072
3.69168 6.06675 7.18110 -0.034833 0.005743 0.022178
3.27816 5.73996 14.52433 -0.017147 0.007323 -0.044681
1.09875 8.71490 3.43082 -0.002502 -0.011953 -0.051608
0.85291 8.51974 10.85694 0.407275 -0.172914 -0.021570
3.49687 8.47842 5.34982 -0.013018 -0.033232 -0.097639
3.36708 8.16261 12.63637 0.090658 -0.112537 0.092089
6.08082 1.67149 9.05690 0.018919 -0.056237 -0.227422
8.46497 0.94761 7.21716 0.072227 -0.028432 -0.123169
7.92527 1.18538 14.45040 0.124935 0.034927 -0.048371
5.80672 3.57953 3.47663 0.043147 -0.015978 -0.025753
5.83939 4.12208 10.79654 -0.249945 0.857144 -0.206733
8.24510 3.37049 5.37307 0.016512 0.058934 -0.096577
8.16480 3.43891 12.55420 -0.042770 -0.006030 -0.013630
6.15272 6.59847 9.01979 -0.059712 -0.079643 0.099153
8.52731 5.87548 7.14392 0.059794 0.014296 0.006946
7.98787 6.40260 15.23698 0.057865 -0.104020 -0.112362
5.87792 8.45681 3.45466 0.041605 -0.007145 -0.015995
5.74215 8.99612 10.84903 0.350297 -0.648544 0.583933
8.34349 8.26946 5.30158 -0.001155 0.012357 -0.119344
8.19533 8.34088 12.75770 0.010344 0.138732 -0.099428
9.41007 3.77177 15.24685 0.008489 -0.123983 0.038169
5.28413 2.08955 15.20317 -0.103234 -0.151649 -0.110772
5.61125 4.94488 16.32252 -0.075045 0.104096 -0.017872
0.68906 0.15158 2.41805 -0.010782 -0.018471 0.024158
0.78567 0.28331 10.26951 -0.114709 -0.008259 -0.039408
2.92915 2.34931 6.28508 0.005378 0.005445 0.039961
2.93570 1.81649 12.93151 -0.016339 -0.032334 0.001294
1.49618 2.62137 2.51760 0.004404 0.039436 0.014585
1.51343 2.69829 9.71899 -0.027141 -0.151810 -0.061773
4.06631 4.77389 6.27283 0.021251 -0.067498 -0.002710
3.49651 4.24576 13.94756 0.068783 -0.067965 -0.056714
4.52441 3.01355 4.30959 0.029568 -0.022106 0.018103
4.36128 3.65678 11.25752 -0.511309 -0.662535 1.256224
2.16173 4.24702 4.55125 -0.037543 0.020537 0.024993
1.92592 3.96410 12.03195 0.004547 0.016108 -0.022862
2.59657 0.68791 8.34404 0.021448 -0.004021 -0.010171
1.46859 0.69275 14.92810 -0.011902 -0.010055 -0.042121
0.12807 1.41329 7.87155 -0.031810 0.027748 -0.018239
8.72992 2.24788 15.42556 -0.007220 0.073596 0.013591
0.48642 5.07362 2.56712 -0.004698 -0.018126 0.028036
0.68239 5.13945 10.10047 -0.273996 0.157016 -0.452070
2.99592 7.23511 6.28094 -0.014719 0.044981 -0.000510
3.72320 6.70264 13.25987 0.199876 0.071596 0.114920
1.60715 7.43449 2.49554 0.003291 0.003428 0.025642
1.39514 7.58721 9.65202 -0.035639 0.129733 0.040926
4.10124 9.67208 6.28252 0.020248 -0.024105 0.029262
3.66055 9.20022 13.85260 0.010935 0.016925 -0.015074
4.63566 7.89038 4.34491 0.010456 0.002828 0.037894
4.27747 8.48321 11.32740 0.102761 -0.090979 0.022466
2.26703 9.11407 4.49902 -0.014560 0.024309 0.038674
1.81838 8.40848 12.17176 0.047177 -0.128340 -0.015953
2.69151 5.62938 8.39388 0.059163 0.020460 -0.060399
0.27148 6.26216 7.65740 -0.008145 0.063061 -0.069245
8.99420 5.24186 15.91542 0.159385 -0.074688 0.054695
5.42859 9.62889 2.44543 0.011146 -0.013902 0.017437
5.59987 0.78541 10.34024 0.072583 -0.054125 0.245882
7.95691 1.90265 6.00586 -0.027051 0.021621 0.045724
7.64851 1.95476 13.02600 0.010467 0.008167 0.021258
6.33020 2.31104 2.53359 -0.014850 0.025747 0.012773
6.41125 3.16724 9.60722 0.081412 -0.046741 0.204273
8.55761 4.33848 6.64003 -0.012243 -0.084523 -0.025941
8.98402 4.17625 13.72616 0.073706 0.028832 -0.017002
9.49345 3.21236 4.35201 0.047512 -0.032472 0.007895
9.21417 3.18482 11.40914 1.101887 -0.320232 -1.731430
6.97112 3.95283 4.55476 -0.039862 0.013183 0.020669
6.87282 4.24581 12.05213 -0.000266 -0.008100 -0.032551
7.38561 0.95345 8.42688 -0.093287 0.027161 0.087077
6.50121 0.95947 15.24603 0.161233 -0.176692 -0.007200
4.94423 1.81539 7.91366 0.080102 0.017962 0.093983
3.83282 1.44618 15.50752 -0.110937 -0.052094 0.008841
5.39188 4.76836 2.47371 -0.007337 -0.005284 -0.003558
5.71996 5.64559 10.25988 -0.193759 0.055600 -0.327970
8.04192 6.78240 5.88734 -0.033092 0.036978 0.010880
8.17377 7.00429 13.70982 0.175476 -0.002750 -0.069545
6.37031 7.17392 2.51569 0.011479 0.020267 0.018605
6.31022 8.09821 9.62411 -0.004983 0.124498 -0.041946
8.65981 9.20799 6.59356 0.011712 -0.021930 0.027317
8.64313 9.53511 13.90482 -0.046092 0.063782 0.058983
9.59077 8.13619 4.28109 0.059301 -0.028198 0.025367
9.11864 8.07752 11.38299 -0.715560 0.406945 1.661404
7.07350 8.86620 4.48648 -0.049479 0.038628 0.005862
6.74910 8.83371 12.16372 0.016058 -0.017063 -0.015962
7.55532 6.06459 8.42570 -0.023757 -0.007445 0.003554
6.56170 5.63559 15.20166 -0.000471 -0.197652 -0.348069
5.06044 6.64361 7.82687 0.011877 0.021258 -0.037864
4.17573 5.70106 15.94588 -0.079737 -0.042384 -0.205291
5.48228 3.33062 16.19593 0.217761 -0.025604 0.002096
5.27469 2.59610 13.63863 -0.064683 0.000090 -0.230635
8.07143 7.57850 16.36136 0.080793 0.066746 0.136567
1.18640 3.56483 15.77178 -0.016456 -0.009371 -0.019877
1.76097 6.27962 14.78164 0.069070 0.084838 0.283223
6.28461 5.05963 17.83503 -0.303049 0.500167 -0.195494
3.88435 6.49330 18.51396 -0.280820 0.272505 0.497985
0.99677 1.09538 2.51430 0.003250 -0.016015 -0.014564
1.93781 2.90544 1.70088 0.007553 -0.015854 -0.006554
0.92650 5.96792 2.56807 0.010099 0.010585 -0.012678
2.03831 7.68318 1.66149 0.000550 -0.016505 0.002010
5.76374 0.82128 2.53251 0.003332 -0.015098 -0.029253
6.70644 2.57656 1.67841 -0.000023 -0.012110 0.000417
5.76637 5.69054 2.53888 0.013641 0.017768 -0.012949
6.75992 7.42664 1.66255 0.003736 -0.020267 0.001882
5.99552 2.20848 13.09895 0.073429 -0.064532 -0.100570
0.78720 0.13347 14.50524 -0.004030 0.011170 0.006730
7.48791 8.34870 16.27842 -0.039589 0.061903 0.000764
1.45514 2.62352 15.81524 -0.003747 0.004707 -0.002291
1.19461 5.96625 15.50936 0.218862 -0.053895 0.139122
7.25709 5.17008 17.91210 -0.518818 0.128392 -0.140209
4.72199 6.02388 18.65728 0.225767 -0.020541 0.231135
3.80908 6.51294 17.54462 -0.194125 0.053624 -0.062630
-----------------------------------------------------------------------------------
total drift: 0.063650 0.101027 0.029934
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.6494670833 eV
energy without entropy= -846.6610629475 energy(sigma->0) = -846.65333237
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.504 2.122
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 0.605 0.925 0.471 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.951 0.479 2.048
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.621 0.978 0.509 2.107
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.033 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.956 0.480 2.057
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 0.901 0.440 1.943
29 0.623 0.956 0.473 2.052
30 0.631 0.993 0.511 2.135
31 0.620 0.957 0.481 2.058
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 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.235 3.003 0.006 4.244
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 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.200
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 2.983 0.005 4.222
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 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 2.997 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.950 0.006 4.197
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 2.991 0.007 4.240
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 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 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 4.187
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 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.995 0.006 4.242
93 1.231 3.007 0.005 4.242
94 1.235 2.960 0.005 4.200
95 1.234 3.005 0.005 4.244
96 1.245 2.988 0.011 4.244
97 1.243 2.961 0.011 4.214
98 1.246 2.957 0.011 4.214
99 1.241 2.965 0.010 4.216
100 1.238 2.955 0.010 4.202
101 1.249 2.945 0.016 4.210
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 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.147 0.005 0.000 0.153
116 0.157 0.006 0.000 0.163
117 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 108.12 239.35 16.12 363.59
total amount of memory used by VASP MPI-rank0 426161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12095. 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): 1054.799
User time (sec): 868.254
System time (sec): 186.546
Elapsed time (sec): 1055.258
Maximum memory used (kb): 945540.
Average memory used (kb): N/A
Minor page faults: 316660
Major page faults: 0
Voluntary context switches: 22865