./iterations/neb0_image03_iter69_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 21:57:26
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.337 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.539- 57 1.62 51 1.62 55 1.62 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 1.58 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.822 0.655 0.649- 92 1.63 97 1.64 82 1.65 62 1.69
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.858 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.967 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.575 0.508 0.693- 92 1.63 95 1.63 94 1.64 100 1.64
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.298 0.185 0.551- 3 1.64 7 1.66
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.358 0.436 0.595- 10 1.62 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.148 0.071 0.636- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.895 0.232 0.659- 17 1.65 29 1.67
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.388 0.689 0.566- 14 1.62 10 1.64
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.857 0.519- 14 1.64 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 0.926 0.538 0.680- 29 1.66 24 1.69
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.202 0.556- 17 1.64 21 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.925 0.429 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.58 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.706 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.650- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.149 0.661- 30 1.62 3 1.65
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.845 0.720 0.585- 28 1.64 24 1.65
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.980 0.594- 17 1.66 28 1.72
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.67
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.907 0.519- 28 1.64 26 1.67
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.678 0.571 0.644- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.586 0.679- 31 1.64 10 1.66
95 0.569 0.341 0.690- 30 1.61 31 1.63
96 0.539 0.261 0.580- 110 0.98 30 1.65
97 0.827 0.775 0.698- 112 0.97 24 1.64
98 0.123 0.365 0.672- 113 0.98 29 1.62
99 0.185 0.649 0.634- 114 0.97 10 1.63
100 0.635 0.539 0.757- 115 0.97 31 1.64
101 0.400 0.656 0.795- 116 0.98 117 1.00
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.616 0.224 0.558- 96 0.98
111 0.078 0.013 0.619- 45 0.98
112 0.770 0.856 0.695- 97 0.97
113 0.150 0.268 0.675- 98 0.98
114 0.134 0.610 0.666- 99 0.97
115 0.734 0.541 0.761- 100 0.97
116 0.494 0.625 0.801- 101 0.98
117 0.396 0.658 0.752- 101 1.00
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
0.300055680 0.087104480 0.607906130
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344145370 0.344979640 0.536106190
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336657340 0.589900090 0.619110780
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346681880 0.836572420 0.539382830
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814136760 0.122943680 0.617016850
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838483430 0.354395570 0.536024750
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.821866200 0.655023770 0.649345270
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.842037850 0.857559080 0.544495160
0.966774760 0.387093820 0.650885760
0.541847530 0.212593900 0.647716220
0.574983020 0.508455530 0.692844250
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.298485270 0.185448100 0.551220360
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358381680 0.435955650 0.594534810
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197934690 0.407168190 0.513296570
0.266469850 0.070596270 0.356161400
0.148460580 0.070735120 0.636316180
0.013143400 0.145037230 0.335993460
0.894993860 0.232287230 0.658954680
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387502010 0.688782070 0.566433250
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.374727440 0.944418790 0.590901780
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187218040 0.856642290 0.519215750
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925765350 0.537513350 0.679677040
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785340440 0.202275140 0.556420180
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.924632290 0.429084760 0.585765120
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705558600 0.436282810 0.514401220
0.757940430 0.097847130 0.359697430
0.667554720 0.096506880 0.650261610
0.507396410 0.186302410 0.337791170
0.391683550 0.148842530 0.661175440
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.845428900 0.719754040 0.584838030
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886979080 0.979977390 0.593681130
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692931280 0.906548370 0.519235980
0.775356140 0.622372230 0.359647080
0.677621530 0.570991640 0.644333380
0.519321740 0.681792840 0.334086530
0.429495000 0.585532700 0.678675850
0.568813150 0.341177740 0.689726680
0.538820390 0.261425340 0.580121360
0.827424300 0.775106450 0.698136330
0.123288630 0.365170120 0.672451160
0.184787100 0.649169790 0.634412690
0.634533450 0.539434290 0.757204990
0.400407990 0.656188680 0.794726270
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
0.615954040 0.224452650 0.557723530
0.077882460 0.012998580 0.618901520
0.769514850 0.855801650 0.694801280
0.149929820 0.268460810 0.674695120
0.133684040 0.609562090 0.666116750
0.734019830 0.540536370 0.761201980
0.494422120 0.624862280 0.800692250
0.395927950 0.658094630 0.752283580
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
0.30005568 0.08710448 0.60790613
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34414537 0.34497964 0.53610619
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33665734 0.58990009 0.61911078
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34668188 0.83657242 0.53938283
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81413676 0.12294368 0.61701685
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83848343 0.35439557 0.53602475
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82186620 0.65502377 0.64934527
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84203785 0.85755908 0.54449516
0.96677476 0.38709382 0.65088576
0.54184753 0.21259390 0.64771622
0.57498302 0.50845553 0.69284425
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29848527 0.18544810 0.55122036
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35838168 0.43595565 0.59453481
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19793469 0.40716819 0.51329657
0.26646985 0.07059627 0.35616140
0.14846058 0.07073512 0.63631618
0.01314340 0.14503723 0.33599346
0.89499386 0.23228723 0.65895468
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38750201 0.68878207 0.56643325
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37472744 0.94441879 0.59090178
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18721804 0.85664229 0.51921575
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92576535 0.53751335 0.67967704
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78534044 0.20227514 0.55642018
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92463229 0.42908476 0.58576512
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70555860 0.43628281 0.51440122
0.75794043 0.09784713 0.35969743
0.66755472 0.09650688 0.65026161
0.50739641 0.18630241 0.33779117
0.39168355 0.14884253 0.66117544
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84542890 0.71975404 0.58483803
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88697908 0.97997739 0.59368113
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69293128 0.90654837 0.51923598
0.77535614 0.62237223 0.35964708
0.67762153 0.57099164 0.64433338
0.51932174 0.68179284 0.33408653
0.42949500 0.58553270 0.67867585
0.56881315 0.34117774 0.68972668
0.53882039 0.26142534 0.58012136
0.82742430 0.77510645 0.69813633
0.12328863 0.36517012 0.67245116
0.18478710 0.64916979 0.63441269
0.63453345 0.53943429 0.75720499
0.40040799 0.65618868 0.79472627
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
0.61595404 0.22445265 0.55772353
0.07788246 0.01299858 0.61890152
0.76951485 0.85580165 0.69480128
0.14992982 0.26846081 0.67469512
0.13368404 0.60956209 0.66611675
0.73401983 0.54053637 0.76120198
0.49442212 0.62486228 0.80069225
0.39592795 0.65809463 0.75228358
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.92383856 0.84877393 14.24183028
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35346261 3.36159201 12.55972427
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28049685 5.74817524 14.50432924
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37817918 8.15182936 12.63648834
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93320911 1.19800256 14.45527332
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.17045086 3.45334384 12.55781632
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.00852725 6.38276122 15.21265320
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20508626 8.35633009 12.75625837
9.42056263 3.77196605 15.24874330
5.27993572 2.07158299 15.17448833
5.60281854 4.95455339 16.23173338
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.90853599 1.80706563 12.91381420
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49218577 4.24809136 13.92857128
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92873896 3.96757714 12.02534779
2.59656749 0.68791265 8.34403531
1.44664740 0.68926564 14.90741184
0.12807350 1.41328918 7.87154726
8.72110657 2.26348110 15.43777938
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77594359 6.71171290 13.27021692
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.65146409 9.20271890 13.84345781
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82431249 8.34739660 12.16402044
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.02095382 5.23770209 15.92325620
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65260856 1.97103369 13.03563392
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.00991292 4.18113921 13.72311779
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87518878 4.25127931 12.05122717
7.38561409 0.95345375 8.42687629
6.50486681 0.94039392 15.23412092
4.94423299 1.81539030 7.91366344
3.81668985 1.45036924 15.48980663
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.23812974 7.01351369 13.70139822
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64300799 9.54921328 13.90857154
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75214413 8.83369741 12.16449438
7.55531834 6.06459417 8.42569670
6.60296103 5.56392526 15.09523624
5.06043722 6.64360761 7.82687232
4.18513672 5.70561800 15.89980064
5.54269735 3.32454508 16.15869595
5.25043830 2.54741217 13.59089758
8.06268715 7.55288528 16.35571454
1.20136386 3.55833450 15.75397059
1.80062463 6.32571817 14.86281749
6.18309699 5.25642034 17.73955620
3.90170359 6.39411248 18.61859274
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
6.00205327 2.18713845 13.06616839
0.75891161 0.12666232 14.49942676
7.49839894 8.33920513 16.27758205
1.46096414 2.61596804 15.80654137
1.30266006 5.93976806 15.60557006
7.15252411 5.26715936 17.83319640
4.81780735 6.08885801 18.75836181
3.85804864 6.41268467 17.62425898
--------------------------------------------------------------------------------------------------------
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 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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) : 0.4236388E+04 (-0.2386745E+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 = 46215.56488901
-Hartree energ DENC = -76319.00901049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15915321
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01613178
eigenvalues EBANDS = -1933.40330284
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.38777708 eV
energy without entropy = 4236.37164530 energy(sigma->0) = 4236.38239982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4667699E+04 (-0.4568134E+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 = 46215.56488901
-Hartree energ DENC = -76319.00901049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15915321
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02248777
eigenvalues EBANDS = -6601.10909096
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.31165505 eV
energy without entropy = -431.33414282 energy(sigma->0) = -431.31915098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5118830E+03 (-0.5096925E+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 = 46215.56488901
-Hartree energ DENC = -76319.00901049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15915321
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01173313
eigenvalues EBANDS = -7112.98131793
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.19463666 eV
energy without entropy = -943.20636979 energy(sigma->0) = -943.19854770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1215840E+02 (-0.1211314E+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 = 46215.56488901
-Hartree energ DENC = -76319.00901049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15915321
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01170618
eigenvalues EBANDS = -7125.13968952
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.35303520 eV
energy without entropy = -955.36474138 energy(sigma->0) = -955.35693726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3989336E+00 (-0.3984012E+00)
number of electron 559.9999826 magnetization
augmentation part 51.8834235 magnetization
Broyden mixing:
rms(total) = 0.81263E+01 rms(broyden)= 0.81207E+01
rms(prec ) = 0.84376E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.56488901
-Hartree energ DENC = -76319.00901049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15915321
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01170151
eigenvalues EBANDS = -7125.53861841
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.75196876 eV
energy without entropy = -955.76367027 energy(sigma->0) = -955.75586927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079935E+03 (-0.4702338E+02)
number of electron 559.9999861 magnetization
augmentation part 42.2482865 magnetization
Broyden mixing:
rms(total) = 0.37645E+01 rms(broyden)= 0.37622E+01
rms(prec ) = 0.37972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
1.1355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.56488901
-Hartree energ DENC = -77620.95753121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.06739566
PAW double counting = 45929.07935286 -45532.44458075
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5775.79677827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.75848588 eV
energy without entropy = -847.77008170 energy(sigma->0) = -847.76235116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4601418E+00 (-0.1448251E+01)
number of electron 559.9999863 magnetization
augmentation part 41.5654997 magnetization
Broyden mixing:
rms(total) = 0.14614E+01 rms(broyden)= 0.14611E+01
rms(prec ) = 0.14893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.2790 1.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.56488901
-Hartree energ DENC = -77827.88472535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.24228023
PAW double counting = 65631.03200532 -65234.07873007
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5579.90283009
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.29834410 eV
energy without entropy = -847.30993996 energy(sigma->0) = -847.30220939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3352196E+00 (-0.9713339E-01)
number of electron 559.9999862 magnetization
augmentation part 41.7812517 magnetization
Broyden mixing:
rms(total) = 0.59326E+00 rms(broyden)= 0.59324E+00
rms(prec ) = 0.61050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5556
1.0858 1.0858 2.4954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.56488901
-Hartree energ DENC = -77922.93282468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.18743794
PAW double counting = 75671.24974824 -75274.35121907
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.40992283
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96312453 eV
energy without entropy = -846.97472039 energy(sigma->0) = -846.96698981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4670949E-01 (-0.4083990E-01)
number of electron 559.9999862 magnetization
augmentation part 41.7056789 magnetization
Broyden mixing:
rms(total) = 0.85425E-01 rms(broyden)= 0.85377E-01
rms(prec ) = 0.96009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
2.5225 1.0363 1.0363 1.3929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.56488901
-Hartree energ DENC = -78045.05564739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08120156
PAW double counting = 83507.04927470 -83110.73106775
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5371.55383203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91641504 eV
energy without entropy = -846.92801090 energy(sigma->0) = -846.92028033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.7121197E-02 (-0.7470337E-02)
number of electron 559.9999862 magnetization
augmentation part 41.6622852 magnetization
Broyden mixing:
rms(total) = 0.60302E-01 rms(broyden)= 0.60272E-01
rms(prec ) = 0.68373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3768
2.5548 1.6309 1.0227 1.0227 0.6529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.56488901
-Hartree energ DENC = -78067.79545269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64862779
PAW double counting = 83107.10391544 -82710.75081274
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5349.42346991
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92353624 eV
energy without entropy = -846.93513210 energy(sigma->0) = -846.92740152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1412939E-03 (-0.6782101E-03)
number of electron 559.9999862 magnetization
augmentation part 41.6759320 magnetization
Broyden mixing:
rms(total) = 0.34614E-01 rms(broyden)= 0.34611E-01
rms(prec ) = 0.43282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
2.5065 2.2288 1.0361 1.0361 1.0071 1.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.56488901
-Hartree energ DENC = -78077.79106645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74546637
PAW double counting = 82899.39739353 -82502.96446902
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5339.60465783
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92367753 eV
energy without entropy = -846.93527340 energy(sigma->0) = -846.92754282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1669145E-02 (-0.6967445E-03)
number of electron 559.9999862 magnetization
augmentation part 41.6758945 magnetization
Broyden mixing:
rms(total) = 0.11896E-01 rms(broyden)= 0.11884E-01
rms(prec ) = 0.20945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4998
2.9431 2.5229 1.1441 1.1441 0.9086 0.9178 0.9178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.56488901
-Hartree energ DENC = -78094.31069474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89005369
PAW double counting = 82567.88064625 -82171.38117248
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5323.29783526
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92534667 eV
energy without entropy = -846.93694254 energy(sigma->0) = -846.92921196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.3807503E-02 (-0.4594375E-03)
number of electron 559.9999862 magnetization
augmentation part 41.6811561 magnetization
Broyden mixing:
rms(total) = 0.13579E-01 rms(broyden)= 0.13573E-01
rms(prec ) = 0.17639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5002
3.1218 2.5427 1.1203 1.1203 1.1487 1.1487 0.8997 0.8997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.56488901
-Hartree energ DENC = -78106.61095002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95824455
PAW double counting = 82461.82975150 -82065.27961410
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5311.12024198
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92915418 eV
energy without entropy = -846.94075004 energy(sigma->0) = -846.93301947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4425347E-02 (-0.2987544E-03)
number of electron 559.9999862 magnetization
augmentation part 41.6811317 magnetization
Broyden mixing:
rms(total) = 0.95094E-02 rms(broyden)= 0.95011E-02
rms(prec ) = 0.12298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5734
3.4166 2.4852 2.0090 1.1344 1.1344 0.9093 1.0466 1.0126 1.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.56488901
-Hartree energ DENC = -78113.66141331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98151646
PAW double counting = 82510.36856802 -82113.81692868
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5304.09897789
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93357953 eV
energy without entropy = -846.94517539 energy(sigma->0) = -846.93744481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4649074E-02 (-0.1113618E-03)
number of electron 559.9999862 magnetization
augmentation part 41.6784288 magnetization
Broyden mixing:
rms(total) = 0.34127E-02 rms(broyden)= 0.34065E-02
rms(prec ) = 0.54599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7014
4.7628 2.7431 2.4996 1.0936 1.0936 1.0661 1.0661 0.9139 0.9139 0.8608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.56488901
-Hartree energ DENC = -78121.28933196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01725200
PAW double counting = 82599.90856315 -82203.36592023
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5296.50244743
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93822860 eV
energy without entropy = -846.94982447 energy(sigma->0) = -846.94209389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2547446E-02 (-0.4456187E-04)
number of electron 559.9999862 magnetization
augmentation part 41.6774441 magnetization
Broyden mixing:
rms(total) = 0.37868E-02 rms(broyden)= 0.37854E-02
rms(prec ) = 0.44658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7184
5.3176 2.8346 2.4715 1.0530 1.0530 1.2404 1.0081 1.0081 1.1156 0.8618
0.9383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.56488901
-Hartree energ DENC = -78125.82510997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02212350
PAW double counting = 82627.23976992 -82230.70102088
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5291.97019448
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94077605 eV
energy without entropy = -846.95237191 energy(sigma->0) = -846.94464133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1078354E-02 (-0.2340941E-04)
number of electron 559.9999862 magnetization
augmentation part 41.6774813 magnetization
Broyden mixing:
rms(total) = 0.26353E-02 rms(broyden)= 0.26334E-02
rms(prec ) = 0.31064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6948
5.5764 2.8221 2.4575 1.4223 1.0259 1.0259 1.1260 1.1260 1.0446 1.0446
0.8333 0.8333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.56488901
-Hartree energ DENC = -78126.94900667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01627782
PAW double counting = 82610.95437926 -82214.41656774
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.84059294
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94185440 eV
energy without entropy = -846.95345027 energy(sigma->0) = -846.94571969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.6785467E-03 (-0.3280071E-05)
number of electron 559.9999862 magnetization
augmentation part 41.6778024 magnetization
Broyden mixing:
rms(total) = 0.14399E-02 rms(broyden)= 0.14396E-02
rms(prec ) = 0.18278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8394
6.6807 3.1303 2.4835 2.4835 0.9691 0.9691 1.1649 1.1649 0.8713 1.0146
1.0146 0.9831 0.9831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.56488901
-Hartree energ DENC = -78127.60859073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01318189
PAW double counting = 82599.74833247 -82203.21070532
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.17840713
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94253295 eV
energy without entropy = -846.95412881 energy(sigma->0) = -846.94639824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.5875421E-03 (-0.4230333E-05)
number of electron 559.9999862 magnetization
augmentation part 41.6781328 magnetization
Broyden mixing:
rms(total) = 0.70033E-03 rms(broyden)= 0.69949E-03
rms(prec ) = 0.87129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8484
7.0456 3.4277 2.6036 2.4899 0.9873 0.9873 1.1843 1.1843 1.0186 1.0186
1.0984 1.0984 0.8667 0.8667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.56488901
-Hartree energ DENC = -78128.36763751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01061621
PAW double counting = 82593.24040162 -82196.70353181
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.41662488
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94312049 eV
energy without entropy = -846.95471636 energy(sigma->0) = -846.94698578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.1188608E-03 (-0.3235741E-05)
number of electron 559.9999862 magnetization
augmentation part 41.6778705 magnetization
Broyden mixing:
rms(total) = 0.68695E-03 rms(broyden)= 0.68584E-03
rms(prec ) = 0.76737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8138
7.3210 3.5964 2.8063 2.4844 0.9791 0.9791 1.2087 1.2087 1.2039 0.9203
0.9203 1.0700 0.9514 0.8408 0.7161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.56488901
-Hartree energ DENC = -78128.56768089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01315529
PAW double counting = 82594.55548831 -82198.01866337
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.21919456
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94323935 eV
energy without entropy = -846.95483522 energy(sigma->0) = -846.94710464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3964127E-04 (-0.3531601E-06)
number of electron 559.9999862 magnetization
augmentation part 41.6780194 magnetization
Broyden mixing:
rms(total) = 0.60105E-03 rms(broyden)= 0.60101E-03
rms(prec ) = 0.64950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8147
7.3526 3.7620 2.8139 2.4512 1.7314 0.9666 0.9666 1.1720 1.1720 0.9695
0.9695 1.0468 1.0468 0.8616 0.8765 0.8765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.56488901
-Hartree energ DENC = -78128.62900606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01302026
PAW double counting = 82593.67215434 -82197.13420724
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.15889616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94327899 eV
energy without entropy = -846.95487486 energy(sigma->0) = -846.94714428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2048007E-04 (-0.2033560E-06)
number of electron 559.9999862 magnetization
augmentation part 41.6780565 magnetization
Broyden mixing:
rms(total) = 0.28474E-03 rms(broyden)= 0.28464E-03
rms(prec ) = 0.32105E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8901
7.7272 4.6165 2.9436 2.4939 2.2551 0.9852 0.9852 1.1564 1.1564 0.9863
0.9863 1.0945 1.0212 1.0212 0.9992 0.8514 0.8514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.56488901
-Hartree energ DENC = -78128.67540417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01359272
PAW double counting = 82596.17305249 -82199.63455815
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.11363824
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94329947 eV
energy without entropy = -846.95489534 energy(sigma->0) = -846.94716476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.9960611E-05 (-0.1641026E-06)
number of electron 559.9999862 magnetization
augmentation part 41.6780565 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46215.56488901
-Hartree energ DENC = -78128.74638814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01451309
PAW double counting = 82596.89651428 -82200.35773850
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.04386604
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94330943 eV
energy without entropy = -846.95490530 energy(sigma->0) = -846.94717472
--------------------------------------------------------------------------------------------------------
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 -90.3469 2 -90.3183 3 -90.2770 4 -89.9514 5 -90.0915
6 -90.2276 7 -90.4534 8 -90.1939 9 -90.2550 10 -90.2974
11 -89.9239 12 -90.4814 13 -90.2148 14 -90.3929 15 -90.4834
16 -90.3006 17 -91.2431 18 -89.9656 19 -90.4318 20 -90.1993
21 -90.5185 22 -90.2660 23 -90.1852 24 -90.7274 25 -89.9448
26 -90.6251 27 -90.1930 28 -91.2380 29 -90.8312 30 -90.6924
31 -90.5723 32 -75.4354 33 -76.3852 34 -76.1640 35 -76.0548
36 -76.4478 37 -76.1530 38 -76.1536 39 -75.9741 40 -76.0630
41 -76.2714 42 -76.0719 43 -75.7603 44 -76.2216 45 -76.3709
46 -76.2247 47 -76.8212 48 -75.4630 49 -75.9996 50 -76.1125
51 -76.2346 52 -76.4151 53 -76.2035 54 -76.1717 55 -76.2474
56 -76.0507 57 -76.3774 58 -76.0520 59 -76.3851 60 -76.1352
61 -76.0844 62 -76.5690 63 -75.4650 64 -76.5450 65 -76.1460
66 -76.9855 67 -76.5009 68 -76.4600 69 -76.1282 70 -76.6634
71 -76.0740 72 -76.4029 73 -76.0587 74 -76.5850 75 -76.2974
76 -76.8291 77 -76.3120 78 -76.4263 79 -75.4887 80 -76.1372
81 -76.0980 82 -76.5748 83 -76.4830 84 -76.2755 85 -76.1735
86 -77.0142 87 -76.0495 88 -76.5731 89 -76.0411 90 -76.5352
91 -76.1982 92 -76.3415 93 -76.2071 94 -76.4647 95 -76.6154
96 -76.5847 97 -76.3948 98 -76.4189 99 -76.0865 100 -76.4163
101 -74.4340 102 -38.9227 103 -40.6543 104 -38.9576 105 -40.6074
106 -38.9369 107 -40.7034 108 -38.9638 109 -40.6826 110 -40.4910
111 -40.3698 112 -40.6463 113 -40.3022 114 -40.1514 115 -40.6380
116 -38.4366 117 -38.3043
E-fermi : -1.0080 XC(G=0): -6.1405 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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266 -2.9800 2.00000
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276 -2.5578 2.00000
277 -2.5026 2.00000
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279 -2.4238 2.00000
280 -1.1764 1.99995
281 2.5119 -0.00000
282 3.1349 -0.00000
283 3.6225 -0.00000
284 4.0334 -0.00000
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286 4.4749 0.00000
287 4.5083 0.00000
288 4.5410 0.00000
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290 4.8254 0.00000
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299 5.4484 0.00000
300 5.5043 0.00000
301 5.6006 0.00000
302 5.6198 0.00000
303 5.6995 0.00000
304 5.7362 0.00000
305 5.8489 0.00000
306 5.9012 0.00000
307 5.9605 0.00000
308 6.0086 0.00000
309 6.0734 0.00000
310 6.1193 0.00000
311 6.1904 0.00000
312 6.2140 0.00000
313 6.2233 0.00000
314 6.2499 0.00000
315 6.3139 0.00000
316 6.3352 0.00000
317 6.3570 0.00000
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319 6.4333 0.00000
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323 6.5697 0.00000
324 6.6057 0.00000
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336 6.9313 0.00000
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339 7.0486 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
19.215 26.813 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.813 37.421 -0.003 -0.000 -0.002 -0.006 -0.000 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.197 0.019 0.075 -0.081 -0.009 -0.033
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0.197 -0.115 5.978 0.059 -0.120 -1.968 -0.015 0.046
0.019 -0.014 0.059 6.440 0.022 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.022 5.975 0.046 -0.009 -1.964
-0.081 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.017
-0.009 0.006 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57860.16530 57735.01345-69379.80247 -63.33592 446.36875 -200.83504
Hartree 67769.51508 67423.96013-57064.60650 4.23211 473.81620 -133.24796
E(xc) -2611.06117 -2609.72239 -2611.21224 0.67131 -0.11940 -0.49082
Local ************************118538.04339 70.54101 -940.17201 299.82100
n-local -799.80010 -794.37125 -781.19272 -10.72846 -4.51567 0.89234
augment 335.05281 332.12901 329.88162 0.50341 1.70888 2.04393
Kinetic 10527.95680 10480.41853 10444.49252 5.58846 25.82363 29.03632
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.8558267 -23.4899130 -40.7992018 7.4719197 2.9103685 -2.7802355
in kB -12.1402682 -16.9184134 -29.3852839 5.3815877 2.0961685 -2.0024414
external PRESSURE = -19.4813218 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
-----------------------------------------------------------------------------------------------
0.484E+01 0.113E+02 0.738E+02 -.433E+01 -.104E+02 -.738E+02 -.470E+00 -.785E+00 -.155E-01 -.470E-04 -.104E-03 -.279E-03
0.236E+01 0.784E+01 0.232E+03 -.251E+01 -.763E+01 -.232E+03 0.757E-01 -.262E+00 -.295E+00 0.948E-05 -.256E-04 0.201E-03
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0.242E+01 -.908E+01 0.508E+03 -.275E+01 0.118E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 -.241E-04 -.526E-04 0.192E-03
0.180E+02 -.645E+00 -.763E+02 -.151E+02 0.197E+01 0.770E+02 -.296E+01 -.801E+00 -.128E+01 -.768E-04 -.215E-04 -.457E-03
0.817E+01 0.291E+00 0.376E+03 -.799E+01 -.105E+00 -.376E+03 -.184E+00 -.173E+00 0.302E+00 -.266E-04 -.627E-04 0.478E-03
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.202E-04 0.626E-04 -.214E-03
-.145E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.132E-04 -.356E-04 -.239E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.167E-04 -.485E-04 -.648E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.132E-04 -.147E-04 0.239E-05
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.179E-04 0.705E-04 -.137E-03
-.343E+02 0.370E+02 -.272E+02 0.401E+02 -.398E+02 0.228E+02 -.583E+01 0.276E+01 0.431E+01 0.315E-04 -.541E-04 -.276E-04
0.444E+02 0.550E+02 -.979E+02 -.502E+02 -.596E+02 0.947E+02 0.582E+01 0.467E+01 0.319E+01 -.136E-04 -.100E-03 0.344E-04
0.449E+02 -.779E+02 -.147E+03 -.497E+02 0.847E+02 0.146E+03 0.476E+01 -.683E+01 0.401E+00 -.110E-03 -.328E-04 0.146E-03
-.240E+02 0.753E+02 -.164E+03 0.263E+02 -.831E+02 0.164E+03 -.234E+01 0.780E+01 -.555E+00 0.475E-04 0.147E-04 0.269E-03
0.343E+02 0.262E+01 -.199E+03 -.386E+02 -.572E+01 0.205E+03 0.440E+01 0.312E+01 -.628E+01 0.149E-04 0.299E-04 0.326E-03
-.914E+02 -.108E+01 -.159E+03 0.995E+02 0.130E+01 0.161E+03 -.818E+01 -.152E+00 -.107E+01 -.631E-04 0.480E-04 0.193E-03
-.587E+02 0.787E+01 -.137E+03 0.664E+02 -.104E+02 0.138E+03 -.769E+01 0.257E+01 -.136E+01 -.148E-03 0.434E-04 0.150E-03
0.271E+02 -.288E+02 -.686E+02 -.279E+02 0.291E+02 0.619E+02 0.574E+00 -.220E+00 0.757E+01 -.843E-04 0.572E-04 0.314E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.345E+02 0.984E+02 0.330E-12 0.352E-12 0.355E-12 0.138E+03 0.345E+02 -.984E+02 -.543E-03 0.108E-02 0.231E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.038560 0.108571 0.014811
3.63426 1.19171 7.19257 -0.078961 -0.055117 -0.099507
2.92384 0.84877 14.24183 0.002204 0.018283 -0.006442
0.97123 3.85722 3.50329 -0.011035 -0.026932 -0.042797
0.90298 3.70573 10.83359 -0.107560 0.522598 -0.649105
3.41744 3.59745 5.35298 -0.004664 0.013002 -0.098256
3.35346 3.36159 12.55972 0.049818 0.013989 -0.024850
1.24822 6.13428 8.94548 -0.103816 -0.187003 0.225478
3.69168 6.06675 7.18110 -0.042653 0.004313 0.024211
3.28050 5.74818 14.50433 0.045366 -0.084578 -0.087308
1.09875 8.71490 3.43082 -0.001685 -0.012925 -0.057455
0.85291 8.51974 10.85694 0.480839 -0.376192 -0.030341
3.49687 8.47842 5.34982 -0.014967 -0.037235 -0.102581
3.37818 8.15183 12.63649 -0.044939 0.022657 -0.029024
6.08082 1.67149 9.05690 0.022734 -0.043769 -0.242491
8.46497 0.94761 7.21716 0.066677 -0.032063 -0.137213
7.93321 1.19800 14.45527 -0.041063 0.014986 -0.003753
5.80672 3.57953 3.47663 0.042875 -0.014462 -0.030709
5.83939 4.12208 10.79654 -0.255898 0.866031 -0.188943
8.24510 3.37049 5.37307 0.017739 0.064461 -0.101649
8.17045 3.45334 12.55782 0.009532 -0.021107 -0.026217
6.15272 6.59847 9.01979 -0.058081 -0.093081 0.091716
8.52731 5.87548 7.14392 0.070094 0.016266 0.007198
8.00853 6.38276 15.21265 0.052461 -0.040424 -0.070493
5.87792 8.45681 3.45466 0.041377 -0.007486 -0.020272
5.74215 8.99612 10.84903 0.397598 -0.655925 0.588776
8.34349 8.26946 5.30158 -0.000427 0.008955 -0.125120
8.20509 8.35633 12.75626 -0.006592 -0.059101 -0.011740
9.42056 3.77197 15.24874 0.026738 -0.007725 -0.000784
5.27994 2.07158 15.17449 0.033562 -0.016091 -0.040576
5.60282 4.95455 16.23173 0.212967 -0.047446 -0.040623
0.68906 0.15158 2.41805 -0.010856 -0.018593 0.026467
0.78567 0.28331 10.26951 -0.079504 -0.053750 0.067205
2.92915 2.34931 6.28508 0.005783 0.001434 0.045397
2.90854 1.80707 12.91381 -0.041465 0.026287 -0.000699
1.49618 2.62137 2.51760 0.004130 0.040139 0.017319
1.51343 2.69829 9.71899 -0.029331 -0.179544 -0.072658
4.06631 4.77389 6.27283 0.022676 -0.067998 -0.001915
3.49219 4.24809 13.92857 0.056899 0.012482 0.087465
4.52441 3.01355 4.30959 0.028705 -0.022600 0.021146
4.36128 3.65678 11.25752 -0.482652 -0.669411 1.167942
2.16173 4.24702 4.55125 -0.035725 0.019874 0.028184
1.92874 3.96758 12.02535 0.016433 0.018173 0.016835
2.59657 0.68791 8.34404 0.013886 -0.005852 0.000883
1.44665 0.68927 14.90741 -0.001206 -0.001897 0.022860
0.12807 1.41329 7.87155 -0.025657 0.021742 -0.002606
8.72111 2.26348 15.43778 0.008197 -0.022130 0.013328
0.48642 5.07362 2.56712 -0.004841 -0.018759 0.031091
0.68239 5.13945 10.10047 -0.285547 0.158797 -0.466605
2.99592 7.23511 6.28094 -0.012939 0.046573 -0.000351
3.77594 6.71171 13.27022 -0.030051 -0.031569 0.033858
1.60715 7.43449 2.49554 0.002959 0.005161 0.028599
1.39514 7.58721 9.65202 -0.063244 0.127517 -0.048826
4.10124 9.67208 6.28252 0.020707 -0.019763 0.034695
3.65146 9.20272 13.84346 -0.002702 -0.012309 0.009228
4.63566 7.89038 4.34491 0.010191 0.003818 0.040314
4.27747 8.48321 11.32740 0.208467 -0.045982 -0.068832
2.26703 9.11407 4.49902 -0.012598 0.025353 0.042086
1.82431 8.34740 12.16402 0.019740 0.041617 0.025046
2.69151 5.62938 8.39388 0.066526 0.017689 -0.065074
0.27148 6.26216 7.65740 -0.016565 0.058569 -0.078639
9.02095 5.23770 15.92326 -0.062037 0.027383 0.016694
5.42859 9.62889 2.44543 0.011757 -0.013894 0.019202
5.59987 0.78541 10.34024 0.072091 -0.062620 0.261526
7.95691 1.90265 6.00586 -0.025789 0.018189 0.051770
7.65261 1.97103 13.03563 0.008034 0.037300 0.007459
6.33020 2.31104 2.53359 -0.014584 0.026111 0.014489
6.41125 3.16724 9.60722 0.086271 -0.050494 0.210975
8.55761 4.33848 6.64003 -0.013645 -0.086826 -0.025419
9.00991 4.18114 13.72312 0.026917 0.005081 -0.026400
9.49345 3.21236 4.35201 0.045619 -0.033459 0.011420
9.21417 3.18482 11.40914 1.074895 -0.316619 -1.722230
6.97112 3.95283 4.55476 -0.038456 0.012592 0.023305
6.87519 4.25128 12.05123 -0.006720 -0.006976 -0.016391
7.38561 0.95345 8.42688 -0.095083 0.026831 0.093762
6.50487 0.94039 15.23412 -0.026543 0.018746 -0.029509
4.94423 1.81539 7.91366 0.082918 0.016398 0.100717
3.81669 1.45037 15.48981 -0.005904 0.039862 -0.030224
5.39188 4.76836 2.47371 -0.006427 -0.005823 -0.001389
5.71996 5.64559 10.25988 -0.200454 0.061223 -0.333355
8.04192 6.78240 5.88734 -0.034138 0.038106 0.011726
8.23813 7.01351 13.70140 0.022663 0.007456 -0.015546
6.37031 7.17392 2.51569 0.011811 0.021391 0.020366
6.31022 8.09821 9.62411 -0.008161 0.137347 -0.028643
8.65981 9.20799 6.59356 0.012175 -0.016498 0.033193
8.64301 9.54921 13.90857 0.061463 -0.011823 -0.020232
9.59077 8.13619 4.28109 0.057662 -0.027471 0.028601
9.11864 8.07752 11.38299 -0.629942 0.548739 1.536971
7.07350 8.86620 4.48648 -0.048042 0.039507 0.008804
6.75214 8.83370 12.16449 0.007128 -0.000341 -0.003892
7.55532 6.06459 8.42570 -0.028654 -0.005108 0.007272
6.60296 5.56393 15.09524 0.015943 0.007445 -0.148076
5.06044 6.64361 7.82687 0.016235 0.024581 -0.034187
4.18514 5.70562 15.89980 -0.077873 0.068979 0.018100
5.54270 3.32455 16.15870 0.049424 -0.064255 -0.110784
5.25044 2.54741 13.59090 -0.001630 -0.092883 -0.016903
8.06269 7.55289 16.35571 -0.050029 -0.082934 -0.004891
1.20136 3.55833 15.75397 0.027148 -0.014667 0.002838
1.80062 6.32572 14.86282 0.027196 -0.047191 0.029679
6.18310 5.25642 17.73956 -0.021986 0.146332 -0.052070
3.90170 6.39411 18.61859 -0.255443 0.209881 -0.582744
0.99677 1.09538 2.51430 0.003675 -0.015179 -0.014938
1.93781 2.90544 1.70088 0.007889 -0.015219 -0.007780
0.92650 5.96792 2.56807 0.010603 0.011015 -0.013303
2.03831 7.68318 1.66149 0.000868 -0.016870 0.000726
5.76374 0.82128 2.53251 0.003460 -0.014601 -0.029391
6.70644 2.57656 1.67841 0.000015 -0.011626 0.000326
5.76637 5.69054 2.53888 0.013550 0.017851 -0.013213
6.75992 7.42664 1.66255 0.003823 -0.020141 0.001871
6.00205 2.18714 13.06617 -0.039277 0.011110 -0.022779
0.75891 0.12666 14.49943 0.006017 -0.008479 -0.008279
7.49840 8.33921 16.27758 -0.022126 -0.026436 -0.042509
1.46096 2.61597 15.80654 0.034060 -0.017009 0.008853
1.30266 5.93977 15.60557 0.064321 0.018197 0.104353
7.15252 5.26716 17.83320 -0.074871 0.068471 0.019336
4.81781 6.08886 18.75836 -0.036270 0.020103 0.131850
3.85805 6.41268 17.62426 -0.230766 0.088700 0.941210
-----------------------------------------------------------------------------------
total drift: 0.036984 0.065634 -0.000155
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9433094309 eV
energy without entropy= -846.9549052980 energy(sigma->0) = -846.94717472
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.625 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.604 0.926 0.473 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.965 0.489 2.076
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.514 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.478 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.468 2.031
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.945
29 0.625 0.960 0.477 2.063
30 0.629 0.978 0.494 2.101
31 0.625 0.973 0.493 2.091
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.003 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.238 2.973 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.202
48 1.239 2.971 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.986 0.006 4.227
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.991 0.007 4.239
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.232 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.948 0.006 4.196
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 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
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 4.211
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 1.233 2.951 0.005 4.190
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.986 0.007 4.232
93 1.231 3.007 0.005 4.242
94 1.237 2.975 0.006 4.217
95 1.234 2.994 0.005 4.233
96 1.244 2.984 0.010 4.239
97 1.243 2.957 0.011 4.210
98 1.245 2.959 0.011 4.216
99 1.242 2.963 0.010 4.216
100 1.240 2.966 0.010 4.216
101 1.250 2.929 0.015 4.194
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.157
116 0.155 0.006 0.000 0.162
117 0.150 0.005 0.000 0.156
--------------------------------------------------
tot 108.13 239.34 16.13 363.60
total amount of memory used by VASP MPI-rank0 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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): 1078.457
User time (sec): 888.398
System time (sec): 190.059
Elapsed time (sec): 1079.555
Maximum memory used (kb): 945252.
Average memory used (kb): N/A
Minor page faults: 313023
Major page faults: 0
Voluntary context switches: 24204