iterations/neb0_image03_iter53_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 13:56:51
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 0.301 0.087 0.608- 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- 39 1.64 43 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 0.619- 39 1.62 99 1.63 51 1.64 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 0.347 0.837 0.540- 57 1.62 55 1.62 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 0.814 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 0.354 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 0.821 0.656 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 0.857 0.545- 90 1.64 82 1.64 88 1.68 86 1.71
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.575 0.507 0.695- 95 1.63 92 1.63 94 1.65 100 1.65
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.301 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 0.360 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 0.149 0.071 0.637- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.895 0.232 0.659- 17 1.65 29 1.68
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.387 0.689 0.567- 14 1.63 10 1.64
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.376 0.944 0.591- 3 1.62 14 1.62
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.859 0.519- 14 1.64 12 1.64
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.925 0.538 0.680- 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 0.923 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 0.668 0.098 0.651- 17 1.65 30 1.66
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.392 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 0.843 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 1.71
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.68
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 0.676 0.574 0.646- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.585 0.679- 31 1.65 10 1.67
95 0.565 0.341 0.691- 30 1.61 31 1.63
96 0.541 0.264 0.581- 110 0.98 30 1.65
97 0.829 0.777 0.698- 112 0.97 24 1.63
98 0.122 0.365 0.673- 113 0.98 29 1.62
99 0.184 0.648 0.633- 114 0.97 10 1.63
100 0.638 0.530 0.759- 115 0.98 31 1.65
101 0.402 0.662 0.791- 117 0.98 116 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 0.558- 96 0.98
111 0.079 0.013 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.150 0.269 0.675- 98 0.98
114 0.127 0.610 0.664- 99 0.97
115 0.738 0.535 0.762- 100 0.98
116 0.492 0.619 0.799- 101 0.99
117 0.396 0.661 0.750- 101 0.98
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
0.301077050 0.086944900 0.608188310
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344862300 0.345695920 0.536288420
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336397510 0.589108880 0.619472840
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346873540 0.836594150 0.539501810
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813737540 0.122525050 0.616885160
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838067750 0.353659030 0.535872730
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.820986860 0.656459580 0.649982770
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841455050 0.857073000 0.544536350
0.966178400 0.387173550 0.650780000
0.541615350 0.212792960 0.648198090
0.574649480 0.507344690 0.694595110
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.300505120 0.186137060 0.551740820
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359610680 0.435260190 0.595094270
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197949300 0.407044120 0.513549320
0.266469850 0.070596270 0.356161400
0.149391320 0.071271270 0.636736610
0.013143400 0.145037230 0.335993460
0.895336530 0.231626140 0.658763710
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387457640 0.688931300 0.566987490
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375616060 0.944132140 0.591106910
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187562160 0.859034420 0.519309450
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925079210 0.538117380 0.679529160
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785203000 0.201393340 0.556103140
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.923119320 0.428813220 0.585761000
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705402120 0.435923300 0.514327230
0.757940430 0.097847130 0.359697430
0.667551260 0.097600460 0.650566430
0.507396410 0.186302410 0.337791170
0.392361860 0.147572820 0.661569480
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.842794560 0.719440140 0.585016520
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886848290 0.979317160 0.593696770
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692762490 0.906717140 0.519149240
0.775356140 0.622372230 0.359647080
0.675697290 0.574343660 0.646456820
0.519321740 0.681792840 0.334086530
0.428698910 0.584744690 0.679298280
0.565225610 0.340528860 0.690676260
0.540654610 0.264447350 0.581099360
0.828591110 0.777052350 0.698347740
0.122358570 0.365285510 0.672814590
0.183743400 0.648114110 0.633462050
0.637822280 0.530115890 0.759432280
0.402106030 0.662411460 0.791371020
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
0.616074440 0.225534080 0.558387780
0.079362650 0.013493560 0.619002820
0.769091980 0.856619300 0.694935450
0.149567130 0.268616300 0.674852510
0.127333500 0.610431890 0.664020460
0.737784800 0.535474990 0.762237290
0.492105030 0.619126540 0.799176730
0.395656000 0.661094960 0.749617240
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
0.30107705 0.08694490 0.60818831
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34486230 0.34569592 0.53628842
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33639751 0.58910888 0.61947284
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34687354 0.83659415 0.53950181
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81373754 0.12252505 0.61688516
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83806775 0.35365903 0.53587273
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82098686 0.65645958 0.64998277
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84145505 0.85707300 0.54453635
0.96617840 0.38717355 0.65078000
0.54161535 0.21279296 0.64819809
0.57464948 0.50734469 0.69459511
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30050512 0.18613706 0.55174082
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35961068 0.43526019 0.59509427
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19794930 0.40704412 0.51354932
0.26646985 0.07059627 0.35616140
0.14939132 0.07127127 0.63673661
0.01314340 0.14503723 0.33599346
0.89533653 0.23162614 0.65876371
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38745764 0.68893130 0.56698749
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37561606 0.94413214 0.59110691
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18756216 0.85903442 0.51930945
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92507921 0.53811738 0.67952916
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78520300 0.20139334 0.55610314
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92311932 0.42881322 0.58576100
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70540212 0.43592330 0.51432723
0.75794043 0.09784713 0.35969743
0.66755126 0.09760046 0.65056643
0.50739641 0.18630241 0.33779117
0.39236186 0.14757282 0.66156948
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84279456 0.71944014 0.58501652
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88684829 0.97931716 0.59369677
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69276249 0.90671714 0.51914924
0.77535614 0.62237223 0.35964708
0.67569729 0.57434366 0.64645682
0.51932174 0.68179284 0.33408653
0.42869891 0.58474469 0.67929828
0.56522561 0.34052886 0.69067626
0.54065461 0.26444735 0.58109936
0.82859111 0.77705235 0.69834774
0.12235857 0.36528551 0.67281459
0.18374340 0.64811411 0.63346205
0.63782228 0.53011589 0.75943228
0.40210603 0.66241146 0.79137102
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
0.61607444 0.22553408 0.55838778
0.07936265 0.01349356 0.61900282
0.76909198 0.85661930 0.69493545
0.14956713 0.26861630 0.67485251
0.12733350 0.61043189 0.66402046
0.73778480 0.53547499 0.76223729
0.49210503 0.61912654 0.79917673
0.39565600 0.66109496 0.74961724
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.93379112 0.84721893 14.24844111
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.36044861 3.36857167 12.56399349
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.27796498 5.74046544 14.51281146
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.38004677 8.15204111 12.63927576
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92931899 1.19392330 14.45218813
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16640034 3.44616676 12.55425484
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.99995868 6.39675221 15.22758834
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19940727 8.35159358 12.75722336
9.41475151 3.77274297 15.24626559
5.27767329 2.07352270 15.18577743
5.59956842 4.94372901 16.27275197
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.92821805 1.81377908 12.92600737
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.50416154 4.24131457 13.94167813
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92888132 3.96636816 12.03126913
2.59656749 0.68791265 8.34403531
1.45571683 0.69449006 14.91726154
0.12807350 1.41328918 7.87154726
8.72444566 2.25703923 15.43330539
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77551123 6.71316705 13.28320148
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66012309 9.19992569 13.84826353
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82766571 8.37070628 12.16621562
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01426785 5.24358795 15.91979171
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65126930 1.96244115 13.02820641
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.99517005 4.17849324 13.72302126
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87366399 4.24777613 12.04949376
7.38561409 0.95345375 8.42687629
6.50483309 0.95105011 15.24126214
4.94423299 1.81539030 7.91366344
3.82329952 1.43799678 15.49903808
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.21245989 7.01045495 13.70557983
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64173353 9.54277979 13.90893794
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75049939 8.83534196 12.16246227
7.55531834 6.06459417 8.42569670
6.58421062 5.59658841 15.14498351
5.06043722 6.64360761 7.82687232
4.17737936 5.69793938 15.91438273
5.50773922 3.31822218 16.18094240
5.26831153 2.57685960 13.61380985
8.07405692 7.57184676 16.36066738
1.19230106 3.55945890 15.76248491
1.79045449 6.31543128 14.84054620
6.21514440 5.16561887 17.79173644
3.91824983 6.45474924 18.53998702
0.99676949 1.09538308 2.51430055
1.93780809 2.90544392 1.70087768
0.92649540 5.96792467 2.56806614
2.03831052 7.68318292 1.66148755
5.76373692 0.82128296 2.53251112
6.70643616 2.57655665 1.67840749
5.76637091 5.69054207 2.53888369
6.75991990 7.42663661 1.66255421
6.00322649 2.19767625 13.08173023
0.77333506 0.13148557 14.50179999
7.49427836 8.34717258 16.28072534
1.45742998 2.61748318 15.81022865
1.24077837 5.94824367 15.55645885
7.18921118 5.21783965 17.85745131
4.79522889 6.03296713 18.72285669
3.85539867 6.44192084 17.56179282
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426150. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12084. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4235672E+04 (-0.2386661E+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 = 46077.89799187
-Hartree energ DENC = -76182.39538178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11107785
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01784411
eigenvalues EBANDS = -1933.01937420
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.67207426 eV
energy without entropy = 4235.65423016 energy(sigma->0) = 4235.66612623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4665783E+04 (-0.4566210E+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 = 46077.89799187
-Hartree energ DENC = -76182.39538178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11107785
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02418955
eigenvalues EBANDS = -6598.80854360
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.11074969 eV
energy without entropy = -430.13493925 energy(sigma->0) = -430.11881288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129327E+03 (-0.5107205E+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 = 46077.89799187
-Hartree energ DENC = -76182.39538178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11107785
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01173226
eigenvalues EBANDS = -7111.72876483
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.04342822 eV
energy without entropy = -943.05516048 energy(sigma->0) = -943.04733898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1223581E+02 (-0.1219007E+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 = 46077.89799187
-Hartree energ DENC = -76182.39538178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11107785
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01170443
eigenvalues EBANDS = -7123.96454736
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.27923858 eV
energy without entropy = -955.29094301 energy(sigma->0) = -955.28314006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4027268E+00 (-0.4021975E+00)
number of electron 559.9999837 magnetization
augmentation part 51.8868005 magnetization
Broyden mixing:
rms(total) = 0.81250E+01 rms(broyden)= 0.81193E+01
rms(prec ) = 0.84364E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.89799187
-Hartree energ DENC = -76182.39538178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11107785
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01169973
eigenvalues EBANDS = -7124.36726944
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.68196536 eV
energy without entropy = -955.69366509 energy(sigma->0) = -955.68586527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080357E+03 (-0.4704110E+02)
number of electron 559.9999869 magnetization
augmentation part 42.2482053 magnetization
Broyden mixing:
rms(total) = 0.37633E+01 rms(broyden)= 0.37610E+01
rms(prec ) = 0.37960E+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 = 46077.89799187
-Hartree energ DENC = -77484.09651037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.02797434
PAW double counting = 45917.95768243 -45521.32494073
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5774.83725179
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.64628743 eV
energy without entropy = -847.65788325 energy(sigma->0) = -847.65015270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4602637E+00 (-0.1445822E+01)
number of electron 559.9999871 magnetization
augmentation part 41.5674823 magnetization
Broyden mixing:
rms(total) = 0.14612E+01 rms(broyden)= 0.14609E+01
rms(prec ) = 0.14891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
1.2788 1.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.89799187
-Hartree energ DENC = -77690.40819086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.18290129
PAW double counting = 65597.91476750 -65200.96004601
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5579.54221434
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18602369 eV
energy without entropy = -847.19761955 energy(sigma->0) = -847.18988898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3332278E+00 (-0.9652568E-01)
number of electron 559.9999871 magnetization
augmentation part 41.7809438 magnetization
Broyden mixing:
rms(total) = 0.59320E+00 rms(broyden)= 0.59318E+00
rms(prec ) = 0.61042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5561
1.0860 1.0860 2.4962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.89799187
-Hartree energ DENC = -77785.25937771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.13472920
PAW double counting = 75635.89222086 -75238.99537884
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.25174814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85279590 eV
energy without entropy = -846.86439176 energy(sigma->0) = -846.85666119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4465980E-01 (-0.4074383E-01)
number of electron 559.9999871 magnetization
augmentation part 41.7065044 magnetization
Broyden mixing:
rms(total) = 0.85501E-01 rms(broyden)= 0.85455E-01
rms(prec ) = 0.96036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4986
2.5221 1.0369 1.0369 1.3986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.89799187
-Hartree energ DENC = -77906.88651739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01606857
PAW double counting = 83462.83460743 -83066.51470531
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5371.88434813
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80813610 eV
energy without entropy = -846.81973197 energy(sigma->0) = -846.81200139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6890620E-02 (-0.7453585E-02)
number of electron 559.9999871 magnetization
augmentation part 41.6628736 magnetization
Broyden mixing:
rms(total) = 0.60251E-01 rms(broyden)= 0.60221E-01
rms(prec ) = 0.68301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3762
2.5539 1.6332 1.0236 1.0236 0.6468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.89799187
-Hartree energ DENC = -77929.58432311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58483074
PAW double counting = 83055.22758672 -82658.87342215
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5349.79645765
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81502672 eV
energy without entropy = -846.82662259 energy(sigma->0) = -846.81889201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.4570045E-04 (-0.6683470E-03)
number of electron 559.9999871 magnetization
augmentation part 41.6764446 magnetization
Broyden mixing:
rms(total) = 0.34825E-01 rms(broyden)= 0.34822E-01
rms(prec ) = 0.43466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.5072 2.2200 1.0349 1.0349 1.0113 1.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.89799187
-Hartree energ DENC = -77939.43049374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68069345
PAW double counting = 82850.16366568 -82453.73040008
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5340.12520506
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81498102 eV
energy without entropy = -846.82657689 energy(sigma->0) = -846.81884631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1405875E-02 (-0.7079935E-03)
number of electron 559.9999871 magnetization
augmentation part 41.6765562 magnetization
Broyden mixing:
rms(total) = 0.11971E-01 rms(broyden)= 0.11959E-01
rms(prec ) = 0.21015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4972
2.9329 2.5226 1.1425 1.1425 0.9056 0.9172 0.9172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.89799187
-Hartree energ DENC = -77955.85849716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82417867
PAW double counting = 82519.65171061 -82123.15231540
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5323.90822234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81638690 eV
energy without entropy = -846.82798276 energy(sigma->0) = -846.82025219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.3624186E-02 (-0.4532960E-03)
number of electron 559.9999871 magnetization
augmentation part 41.6817928 magnetization
Broyden mixing:
rms(total) = 0.13653E-01 rms(broyden)= 0.13647E-01
rms(prec ) = 0.17755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4979
3.1209 2.5424 1.1174 1.1174 1.1467 1.1467 0.8959 0.8959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.89799187
-Hartree energ DENC = -77967.99795514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89209577
PAW double counting = 82413.00000293 -82016.45014059
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5311.89077278
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82001109 eV
energy without entropy = -846.83160695 energy(sigma->0) = -846.82387637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4310641E-02 (-0.2978753E-03)
number of electron 559.9999871 magnetization
augmentation part 41.6818008 magnetization
Broyden mixing:
rms(total) = 0.96438E-02 rms(broyden)= 0.96357E-02
rms(prec ) = 0.12461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5694
3.4029 2.4835 2.0162 1.1244 1.1244 1.0408 0.9109 1.0108 1.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.89799187
-Hartree energ DENC = -77975.01749312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91595525
PAW double counting = 82458.74767104 -82062.19523170
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5304.90198192
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82432173 eV
energy without entropy = -846.83591759 energy(sigma->0) = -846.82818701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4656935E-02 (-0.1092869E-03)
number of electron 559.9999871 magnetization
augmentation part 41.6792472 magnetization
Broyden mixing:
rms(total) = 0.33940E-02 rms(broyden)= 0.33880E-02
rms(prec ) = 0.54946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6990
4.7480 2.7443 2.5030 1.0907 1.0907 1.0674 1.0674 0.9113 0.9113 0.8565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.89799187
-Hartree energ DENC = -77982.63462679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95009959
PAW double counting = 82550.44763225 -82153.90409583
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5297.31474660
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82897866 eV
energy without entropy = -846.84057453 energy(sigma->0) = -846.83284395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2620919E-02 (-0.4763117E-04)
number of electron 559.9999871 magnetization
augmentation part 41.6781392 magnetization
Broyden mixing:
rms(total) = 0.38172E-02 rms(broyden)= 0.38158E-02
rms(prec ) = 0.44899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7148
5.3118 2.8332 2.4715 1.0447 1.0447 1.2360 1.0061 1.0061 1.1110 0.8588
0.9390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.89799187
-Hartree energ DENC = -77987.30958868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95629011
PAW double counting = 82578.52475289 -82181.98534354
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5292.64446908
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83159958 eV
energy without entropy = -846.84319544 energy(sigma->0) = -846.83546487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1069400E-02 (-0.2297776E-04)
number of electron 559.9999871 magnetization
augmentation part 41.6781050 magnetization
Broyden mixing:
rms(total) = 0.26145E-02 rms(broyden)= 0.26126E-02
rms(prec ) = 0.30837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6893
5.5735 2.8139 2.4629 1.3499 1.0208 1.0208 1.1428 1.1428 1.0444 1.0444
0.8278 0.8278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.89799187
-Hartree energ DENC = -77988.44437553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95080265
PAW double counting = 82561.65727789 -82165.11886634
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5291.50426638
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83266898 eV
energy without entropy = -846.84426484 energy(sigma->0) = -846.83653427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.6484573E-03 (-0.3216754E-05)
number of electron 559.9999871 magnetization
augmentation part 41.6784436 magnetization
Broyden mixing:
rms(total) = 0.14434E-02 rms(broyden)= 0.14432E-02
rms(prec ) = 0.18391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8385
6.6881 3.1097 2.4813 2.4813 0.9687 0.9687 1.1741 1.1741 0.8667 0.9827
0.9827 1.0111 1.0111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.89799187
-Hartree energ DENC = -77989.08191955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94763269
PAW double counting = 82551.03387081 -82154.49564043
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5290.86401969
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83331744 eV
energy without entropy = -846.84491330 energy(sigma->0) = -846.83718273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.6097024E-03 (-0.4164296E-05)
number of electron 559.9999871 magnetization
augmentation part 41.6787895 magnetization
Broyden mixing:
rms(total) = 0.71577E-03 rms(broyden)= 0.71500E-03
rms(prec ) = 0.88633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8416
7.0251 3.3843 2.5830 2.4768 0.9866 0.9866 1.1865 1.1865 1.0230 1.0230
1.0972 1.0972 0.8635 0.8635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.89799187
-Hartree energ DENC = -77989.85067980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94458020
PAW double counting = 82543.58396186 -82147.04656068
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5290.09198745
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83392714 eV
energy without entropy = -846.84552300 energy(sigma->0) = -846.83779243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.1152375E-03 (-0.3317426E-05)
number of electron 559.9999871 magnetization
augmentation part 41.6785683 magnetization
Broyden mixing:
rms(total) = 0.65567E-03 rms(broyden)= 0.65449E-03
rms(prec ) = 0.74072E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8096
7.3016 3.5677 2.7911 2.4816 0.9804 0.9804 1.2200 1.2200 1.2098 0.9294
0.9294 1.0566 0.9409 0.8587 0.6768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.89799187
-Hartree energ DENC = -77990.04715922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94711646
PAW double counting = 82545.24820618 -82148.71093039
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.89803414
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83404238 eV
energy without entropy = -846.84563824 energy(sigma->0) = -846.83790767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4383842E-04 (-0.3389911E-06)
number of electron 559.9999871 magnetization
augmentation part 41.6786811 magnetization
Broyden mixing:
rms(total) = 0.57617E-03 rms(broyden)= 0.57613E-03
rms(prec ) = 0.62631E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8180
7.3859 3.7741 2.8082 2.4522 1.7109 0.9703 0.9703 1.1900 1.1900 0.9765
0.9765 1.0507 1.0507 0.8549 0.8630 0.8630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.89799187
-Hartree energ DENC = -77990.11415604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94720888
PAW double counting = 82544.22085060 -82147.68252845
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.83221993
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83408622 eV
energy without entropy = -846.84568208 energy(sigma->0) = -846.83795150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2252264E-04 (-0.2185058E-06)
number of electron 559.9999871 magnetization
augmentation part 41.6787183 magnetization
Broyden mixing:
rms(total) = 0.26708E-03 rms(broyden)= 0.26697E-03
rms(prec ) = 0.30327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8882
7.7329 4.5965 2.9321 2.4935 2.2515 0.9835 0.9835 1.1488 1.1488 0.9878
0.9878 1.0271 1.0271 1.1005 1.0043 0.8473 0.8473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.89799187
-Hartree energ DENC = -77990.16796581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94775721
PAW double counting = 82546.55847874 -82150.01953496
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.77960265
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83410874 eV
energy without entropy = -846.84570460 energy(sigma->0) = -846.83797403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9779236E-05 (-0.1625019E-06)
number of electron 559.9999871 magnetization
augmentation part 41.6787183 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46077.89799187
-Hartree energ DENC = -77990.23388475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94865452
PAW double counting = 82547.30763902 -82150.76840697
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.71487907
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83411852 eV
energy without entropy = -846.84571438 energy(sigma->0) = -846.83798381
--------------------------------------------------------------------------------------------------------
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 -90.3502 2 -90.3239 3 -90.2553 4 -89.9579 5 -90.1178
6 -90.2345 7 -90.4527 8 -90.2102 9 -90.2642 10 -90.2922
11 -89.9299 12 -90.4870 13 -90.2215 14 -90.3967 15 -90.4872
16 -90.3061 17 -91.2422 18 -89.9716 19 -90.4384 20 -90.2061
21 -90.5192 22 -90.2737 23 -90.1943 24 -90.7281 25 -89.9504
26 -90.6192 27 -90.1996 28 -91.2463 29 -90.8551 30 -90.6369
31 -90.6291 32 -75.4409 33 -76.3763 34 -76.1705 35 -76.0452
36 -76.4541 37 -76.1650 38 -76.1616 39 -75.9688 40 -76.0694
41 -76.2999 42 -76.0788 43 -75.7652 44 -76.2264 45 -76.3628
46 -76.2293 47 -76.7970 48 -75.4694 49 -76.0205 50 -76.1206
51 -76.2052 52 -76.4212 53 -76.2249 54 -76.1779 55 -76.2262
56 -76.0570 57 -76.3737 58 -76.0584 59 -76.3795 60 -76.1477
61 -76.0967 62 -76.6030 63 -75.4700 64 -76.5436 65 -76.1521
66 -76.9842 67 -76.5062 68 -76.4664 69 -76.1362 70 -76.6738
71 -76.0806 72 -76.4194 73 -76.0652 74 -76.5985 75 -76.3021
76 -76.8273 77 -76.3171 78 -76.4027 79 -75.4946 80 -76.1479
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91 -76.2070 92 -76.3484 93 -76.2153 94 -76.4107 95 -76.5868
96 -76.5602 97 -76.4101 98 -76.4079 99 -76.0663 100 -76.4003
101 -74.4107 102 -38.9284 103 -40.6607 104 -38.9639 105 -40.6136
106 -38.9419 107 -40.7083 108 -38.9696 109 -40.6872 110 -40.5013
111 -40.3652 112 -40.6531 113 -40.2747 114 -40.1284 115 -40.5882
116 -38.2912 117 -38.4480
E-fermi : -1.0024 XC(G=0): -6.1414 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.1708 2.00001
281 2.5051 -0.00000
282 3.1286 -0.00000
283 3.6122 -0.00000
284 4.0187 -0.00000
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286 4.4703 0.00000
287 4.5040 0.00000
288 4.5428 0.00000
289 4.5991 0.00000
290 4.8252 0.00000
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295 5.2263 0.00000
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297 5.3203 0.00000
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299 5.4489 0.00000
300 5.5058 0.00000
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302 5.6170 0.00000
303 5.7090 0.00000
304 5.7395 0.00000
305 5.8499 0.00000
306 5.8888 0.00000
307 5.9353 0.00000
308 6.0112 0.00000
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310 6.1075 0.00000
311 6.1859 0.00000
312 6.2096 0.00000
313 6.2251 0.00000
314 6.2370 0.00000
315 6.3052 0.00000
316 6.3328 0.00000
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336 6.9228 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.215 26.814 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.814 37.422 -0.003 -0.000 -0.002 -0.005 -0.000 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.019 0.075 -0.081 -0.008 -0.033
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0.019 -0.013 0.059 6.440 0.022 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.022 5.976 0.046 -0.009 -1.964
-0.081 0.047 -1.968 -0.015 0.046 0.668 0.005 -0.017
-0.008 0.006 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57685.68360 57615.77335-69223.74748 -73.65780 431.19635 -178.91858
Hartree 67606.60823 67299.60195-56915.85415 -1.74130 465.20486 -115.58148
E(xc) -2610.99691 -2609.61205 -2611.12050 0.63530 -0.11149 -0.48061
Local ************************118233.80615 85.52804 -916.06170 259.87960
n-local -800.00740 -794.51375 -781.45398 -10.71613 -4.99406 0.91615
augment 335.20911 332.06458 329.90207 0.61135 1.75845 2.04549
Kinetic 10528.85465 10478.91992 10443.91832 7.51558 27.02625 28.92122
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.9942811 -23.3844103 -40.9523822 8.1750257 4.0186657 -3.2182187
in kB -12.9602305 -16.8424259 -29.4956108 5.8879939 2.8944104 -2.3178951
external PRESSURE = -19.7660891 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
-----------------------------------------------------------------------------------------------
0.470E+01 0.111E+02 0.734E+02 -.421E+01 -.103E+02 -.734E+02 -.462E+00 -.761E+00 -.210E-01 -.476E-04 -.106E-03 -.270E-03
0.240E+01 0.781E+01 0.231E+03 -.256E+01 -.761E+01 -.231E+03 0.768E-01 -.262E+00 -.298E+00 0.102E-04 -.269E-04 0.190E-03
0.471E+02 0.568E+02 -.455E+03 -.467E+02 -.579E+02 0.455E+03 -.415E+00 0.112E+01 -.554E-01 0.894E-04 -.231E-03 0.420E-03
0.240E+01 -.909E+01 0.508E+03 -.273E+01 0.118E+02 -.510E+03 0.315E+00 -.271E+01 0.147E+01 -.452E-04 -.311E-04 0.170E-03
0.168E+02 -.983E+00 -.774E+02 -.141E+02 0.226E+01 0.779E+02 -.276E+01 -.751E+00 -.106E+01 -.714E-04 -.743E-05 -.414E-03
0.818E+01 0.276E+00 0.375E+03 -.800E+01 -.929E-01 -.376E+03 -.184E+00 -.171E+00 0.302E+00 -.222E-04 -.645E-04 0.467E-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 0.351E-05 -.566E-04 -.296E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.223E-04 -.450E-04 -.762E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.227E-04 -.366E-04 -.183E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.242E-04 0.757E-04 -.152E-03
-.334E+02 0.381E+02 -.268E+02 0.391E+02 -.411E+02 0.224E+02 -.575E+01 0.292E+01 0.440E+01 0.373E-04 -.614E-04 -.211E-04
0.447E+02 0.551E+02 -.968E+02 -.505E+02 -.598E+02 0.936E+02 0.579E+01 0.469E+01 0.326E+01 -.153E-04 -.105E-03 0.370E-04
0.461E+02 -.768E+02 -.147E+03 -.509E+02 0.835E+02 0.146E+03 0.488E+01 -.672E+01 0.418E+00 -.103E-03 -.363E-04 0.145E-03
-.242E+02 0.749E+02 -.163E+03 0.266E+02 -.827E+02 0.164E+03 -.238E+01 0.777E+01 -.516E+00 0.451E-04 0.142E-04 0.260E-03
0.366E+02 0.745E+00 -.195E+03 -.412E+02 -.370E+01 0.201E+03 0.481E+01 0.294E+01 -.602E+01 0.944E-05 0.423E-04 0.304E-03
-.914E+02 -.393E+01 -.156E+03 0.993E+02 0.448E+01 0.157E+03 -.808E+01 -.461E+00 -.829E+00 -.627E-04 0.533E-04 0.186E-03
-.521E+02 0.163E+02 -.141E+03 0.584E+02 -.192E+02 0.143E+03 -.687E+01 0.328E+01 -.168E+01 -.136E-03 0.538E-04 0.158E-03
0.283E+02 -.282E+02 -.693E+02 -.292E+02 0.283E+02 0.616E+02 0.787E+00 -.182E-01 0.799E+01 -.823E-04 0.750E-04 0.317E-03
-----------------------------------------------------------------------------------------------
-.134E+03 -.313E+02 0.101E+03 0.895E-12 0.579E-12 -.357E-11 0.134E+03 0.313E+02 -.101E+03 -.650E-03 0.121E-02 0.234E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.031132 0.088068 0.024770
3.63426 1.19171 7.19257 -0.078362 -0.055798 -0.097427
2.93379 0.84722 14.24844 -0.036267 0.000627 -0.029026
0.97123 3.85722 3.50329 -0.011321 -0.027316 -0.043599
0.90298 3.70573 10.83359 -0.017116 0.528286 -0.538777
3.41744 3.59745 5.35298 -0.004676 0.011166 -0.099544
3.36045 3.36857 12.56399 -0.061399 -0.020902 0.031887
1.24822 6.13428 8.94548 -0.101604 -0.191401 0.211974
3.69168 6.06675 7.18110 -0.038687 0.005658 0.019240
3.27796 5.74047 14.51281 0.059496 -0.015927 -0.016480
1.09875 8.71490 3.43082 -0.001895 -0.012189 -0.058639
0.85291 8.51974 10.85694 0.506392 -0.309271 0.025597
3.49687 8.47842 5.34982 -0.013978 -0.035250 -0.103983
3.38005 8.15204 12.63928 -0.036443 0.000825 0.029774
6.08082 1.67149 9.05690 0.020206 -0.051618 -0.237571
8.46497 0.94761 7.21716 0.067316 -0.031437 -0.134735
7.92932 1.19392 14.45219 0.037652 0.015389 0.006838
5.80672 3.57953 3.47663 0.043375 -0.015252 -0.032053
5.83939 4.12208 10.79654 -0.266992 0.862740 -0.247280
8.24510 3.37049 5.37307 0.017242 0.062540 -0.103125
8.16640 3.44617 12.55425 0.000010 -0.010821 0.002574
6.15272 6.59847 9.01979 -0.057672 -0.083527 0.091371
8.52731 5.87548 7.14392 0.065149 0.015464 0.003656
7.99996 6.39675 15.22759 0.018036 -0.112838 -0.108283
5.87792 8.45681 3.45466 0.041707 -0.007093 -0.022212
5.74215 8.99612 10.84903 0.362184 -0.644398 0.552903
8.34349 8.26946 5.30158 -0.000649 0.010917 -0.126304
8.19941 8.35159 12.75722 0.040977 -0.015739 -0.036775
9.41475 3.77274 15.24627 -0.000138 -0.060005 0.046734
5.27767 2.07352 15.18578 0.026470 0.002845 -0.034106
5.59957 4.94373 16.27275 0.127976 0.048176 -0.054119
0.68906 0.15158 2.41805 -0.010536 -0.018779 0.027107
0.78567 0.28331 10.26951 -0.093077 -0.035880 0.031522
2.92915 2.34931 6.28508 0.005617 0.002557 0.044953
2.92822 1.81378 12.92601 -0.054778 -0.048746 -0.023824
1.49618 2.62137 2.51760 0.004349 0.040503 0.017548
1.51343 2.69829 9.71899 -0.026834 -0.160678 -0.059092
4.06631 4.77389 6.27283 0.022216 -0.066828 -0.000320
3.50416 4.24131 13.94168 -0.038224 0.077794 -0.017481
4.52441 3.01355 4.30959 0.028347 -0.022252 0.021739
4.36128 3.65678 11.25752 -0.464736 -0.651636 1.175663
2.16173 4.24702 4.55125 -0.035391 0.020233 0.028781
1.92888 3.96637 12.03127 0.001767 -0.003511 -0.039563
2.59657 0.68791 8.34404 0.015288 -0.004101 -0.001558
1.45572 0.69449 14.91726 0.008707 -0.026159 -0.040619
0.12807 1.41329 7.87155 -0.025878 0.025020 -0.005805
8.72445 2.25704 15.43331 -0.006083 0.034347 -0.015927
0.48642 5.07362 2.56712 -0.004496 -0.018834 0.031189
0.68239 5.13945 10.10047 -0.276834 0.150515 -0.450563
2.99592 7.23511 6.28094 -0.013519 0.044861 0.001573
3.77551 6.71317 13.28320 -0.042379 -0.030041 -0.031075
1.60715 7.43449 2.49554 0.003191 0.004803 0.028730
1.39514 7.58721 9.65202 -0.055290 0.123962 -0.017305
4.10124 9.67208 6.28252 0.020587 -0.020575 0.034222
3.66012 9.19993 13.84826 -0.035824 0.033042 -0.014229
4.63566 7.89038 4.34491 0.009552 0.003413 0.041285
4.27747 8.48321 11.32740 0.193436 -0.082866 -0.039580
2.26703 9.11407 4.49902 -0.012351 0.024945 0.042623
1.82767 8.37071 12.16622 0.010170 -0.053869 -0.000785
2.69151 5.62938 8.39388 0.062625 0.017799 -0.060380
0.27148 6.26216 7.65740 -0.012129 0.059279 -0.072726
9.01427 5.24359 15.91979 0.017278 -0.025339 -0.006397
5.42859 9.62889 2.44543 0.011701 -0.014156 0.020142
5.59987 0.78541 10.34024 0.069384 -0.056548 0.251749
7.95691 1.90265 6.00586 -0.025813 0.019010 0.051011
7.65127 1.96244 13.02821 0.014135 0.005078 0.029017
6.33020 2.31104 2.53359 -0.014730 0.026703 0.015168
6.41125 3.16724 9.60722 0.080530 -0.049758 0.206374
8.55761 4.33848 6.64003 -0.012669 -0.085048 -0.023780
8.99517 4.17849 13.72302 0.061202 0.028132 0.012971
9.49345 3.21236 4.35201 0.045719 -0.033131 0.011816
9.21417 3.18482 11.40914 1.111900 -0.317428 -1.747802
6.97112 3.95283 4.55476 -0.038005 0.012927 0.024078
6.87366 4.24778 12.04949 0.006982 0.011022 0.003964
7.38561 0.95345 8.42688 -0.093971 0.027578 0.092037
6.50483 0.95105 15.24126 0.049280 -0.108519 -0.048480
4.94423 1.81539 7.91366 0.081918 0.017642 0.098700
3.82330 1.43800 15.49904 -0.028126 0.033542 -0.018863
5.39188 4.76836 2.47371 -0.006722 -0.005905 -0.001053
5.71996 5.64559 10.25988 -0.202121 0.058282 -0.329329
8.04192 6.78240 5.88734 -0.033345 0.036833 0.013287
8.21246 7.01045 13.70558 0.067150 0.004924 -0.011400
6.37031 7.17392 2.51569 0.011617 0.021351 0.021104
6.31022 8.09821 9.62411 -0.006422 0.129266 -0.036412
8.65981 9.20799 6.59356 0.012458 -0.017562 0.032692
8.64173 9.54278 13.90894 0.012710 0.037804 -0.004410
9.59077 8.13619 4.28109 0.057594 -0.027933 0.029167
9.11864 8.07752 11.38299 -0.665649 0.501899 1.610579
7.07350 8.86620 4.48648 -0.047513 0.039147 0.009519
6.75050 8.83534 12.16246 0.032128 -0.013447 0.025325
7.55532 6.06459 8.42570 -0.027143 -0.006442 0.007524
6.58421 5.59659 15.14498 0.019043 -0.121167 -0.127566
5.06044 6.64361 7.82687 0.014795 0.022745 -0.034265
4.17738 5.69794 15.91438 0.034745 -0.019112 0.049772
5.50774 3.31822 16.18094 0.150885 0.037448 -0.078808
5.26831 2.57686 13.61381 -0.042826 -0.100995 -0.096085
8.07406 7.57185 16.36067 -0.041330 -0.025602 0.022900
1.19230 3.55946 15.76248 0.032447 -0.008597 -0.018954
1.79045 6.31543 14.84055 0.010790 -0.012750 0.046747
6.21514 5.16562 17.79174 -0.105244 0.246872 -0.237832
3.91825 6.45475 18.53999 0.259631 -0.037545 0.396625
0.99677 1.09538 2.51430 0.003615 -0.015499 -0.015127
1.93781 2.90544 1.70088 0.007803 -0.015526 -0.007672
0.92650 5.96792 2.56807 0.010569 0.011198 -0.013337
2.03831 7.68318 1.66149 0.000800 -0.016511 0.000765
5.76374 0.82128 2.53251 0.003571 -0.014746 -0.029695
6.70644 2.57656 1.67841 0.000220 -0.011875 -0.000157
5.76637 5.69054 2.53888 0.013877 0.018250 -0.013378
6.75992 7.42664 1.66255 0.003988 -0.020036 0.001222
6.00323 2.19768 13.08173 -0.004913 -0.022295 -0.042748
0.77334 0.13149 14.50180 -0.025726 -0.010079 0.003777
7.49428 8.34717 16.28073 -0.007403 -0.013065 -0.009149
1.45743 2.61748 15.81023 0.002920 0.009637 -0.002561
1.24078 5.94824 15.55646 0.165236 -0.012321 0.109018
7.18921 5.21784 17.85745 -0.253282 0.090089 -0.005423
4.79523 6.03297 18.72286 -0.610843 0.365325 -0.133211
3.85540 6.44192 17.56179 -0.100439 0.055999 0.337458
-----------------------------------------------------------------------------------
total drift: 0.029550 0.066799 0.004143
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8341185173 eV
energy without entropy= -846.8457143822 energy(sigma->0) = -846.83798381
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.988 0.504 2.124
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.473 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.962 0.487 2.069
11 0.627 0.983 0.505 2.115
12 0.619 0.978 0.513 2.110
13 0.619 0.975 0.508 2.102
14 0.621 0.979 0.511 2.111
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
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 0.637 1.033 0.558 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.947 0.470 2.036
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.501 2.083
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.943
29 0.624 0.958 0.475 2.056
30 0.630 0.985 0.502 2.117
31 0.622 0.962 0.484 2.068
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 2.980 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 1.236 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.248
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.971 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.985 0.006 4.225
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.232 2.989 0.005 4.226
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.947 0.006 4.195
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 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 2.998 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 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.957 0.007 4.204
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.224
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.976 0.005 4.210
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 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 2.987 0.006 4.233
93 1.231 3.007 0.005 4.242
94 1.236 2.972 0.006 4.213
95 1.234 2.998 0.005 4.237
96 1.245 2.985 0.010 4.240
97 1.243 2.957 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.241 2.966 0.010 4.217
100 1.240 2.958 0.010 4.209
101 1.248 2.933 0.015 4.196
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.149 0.006 0.000 0.155
116 0.151 0.006 0.000 0.157
117 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 108.12 239.33 16.12 363.57
total amount of memory used by VASP MPI-rank0 426150. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12084. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1077.479
User time (sec): 891.209
System time (sec): 186.271
Elapsed time (sec): 1078.751
Maximum memory used (kb): 943288.
Average memory used (kb): N/A
Minor page faults: 316732
Major page faults: 0
Voluntary context switches: 23543