./iterations/neb0_image03_iter61_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 16:41:36
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 0.344 0.345 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 0.590 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 0.539- 57 1.62 55 1.62 51 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 1.57 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 1.64 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 1.67
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.857 0.545- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.574 0.508 0.694- 92 1.63 95 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 0.300 0.186 0.552- 3 1.64 7 1.65
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.359 0.436 0.595- 10 1.62 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 0.513- 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 1.67
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 0.567- 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 0.858 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 0.202 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 0.924 0.429 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.57 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.097 0.650- 17 1.65 30 1.66
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.148 0.661- 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 0.844 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 0.676 0.573 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 0.567 0.341 0.690- 30 1.61 31 1.63
96 0.540 0.263 0.581- 110 0.98 30 1.65
97 0.828 0.776 0.698- 112 0.97 24 1.64
98 0.123 0.365 0.673- 113 0.98 29 1.62
99 0.183 0.649 0.634- 114 0.98 10 1.63
100 0.637 0.533 0.759- 115 0.98 31 1.65
101 0.402 0.660 0.792- 117 0.97 116 0.98
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 0.225 0.558- 96 0.98
111 0.079 0.013 0.619- 45 0.98
112 0.769 0.856 0.695- 97 0.97
113 0.150 0.269 0.675- 98 0.98
114 0.130 0.610 0.665- 99 0.98
115 0.736 0.537 0.762- 100 0.98
116 0.493 0.621 0.800- 101 0.98
117 0.396 0.660 0.751- 101 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.300692190 0.087020080 0.608130840
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344440220 0.345315550 0.536177460
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336022480 0.589554770 0.619140830
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346698230 0.836725170 0.539461750
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813729220 0.122736790 0.616944220
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838145680 0.353809770 0.535914060
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.821306400 0.655795570 0.649701750
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841647560 0.856882960 0.544552510
0.966337280 0.387233620 0.650895670
0.541762720 0.212656520 0.648012450
0.574460080 0.507869160 0.693942570
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.299741630 0.185754360 0.551564030
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358998660 0.435666650 0.594775310
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197891600 0.407064830 0.513413100
0.266469850 0.070596270 0.356161400
0.149055280 0.071060660 0.636545510
0.013143400 0.145037230 0.335993460
0.895308000 0.231919840 0.658841650
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387635380 0.688905900 0.566648360
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375323630 0.944343270 0.591017840
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187462830 0.857859490 0.519222110
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925198990 0.538186800 0.679518780
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785304400 0.201725390 0.556234890
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.923733800 0.428906890 0.585745280
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705401650 0.436142130 0.514358470
0.757940430 0.097847130 0.359697430
0.667428430 0.097252440 0.650399620
0.507396410 0.186302410 0.337791170
0.392304730 0.148080800 0.661351180
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.843772190 0.719537930 0.585106690
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886877520 0.979647770 0.593707080
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692947040 0.906711810 0.519246900
0.775356140 0.622372230 0.359647080
0.676483170 0.572950390 0.645717960
0.519321740 0.681792840 0.334086530
0.428704120 0.585321720 0.679023270
0.566857780 0.340588660 0.690351730
0.540149000 0.263105130 0.580807960
0.828238730 0.776340400 0.698223850
0.122769100 0.365216860 0.672673330
0.183476420 0.648942110 0.633720010
0.636721620 0.533424090 0.758610610
0.401969040 0.660257230 0.792304060
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
0.616020950 0.225113470 0.558134760
0.078761650 0.013260820 0.618964110
0.769246010 0.856325020 0.694910970
0.149693560 0.268523780 0.674795980
0.129734600 0.609869700 0.664878060
0.736492740 0.537369590 0.762083150
0.492642660 0.621414550 0.799837240
0.395845080 0.659825820 0.750815020
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
0.30069219 0.08702008 0.60813084
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34444022 0.34531555 0.53617746
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33602248 0.58955477 0.61914083
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34669823 0.83672517 0.53946175
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81372922 0.12273679 0.61694422
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83814568 0.35380977 0.53591406
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82130640 0.65579557 0.64970175
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84164756 0.85688296 0.54455251
0.96633728 0.38723362 0.65089567
0.54176272 0.21265652 0.64801245
0.57446008 0.50786916 0.69394257
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29974163 0.18575436 0.55156403
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35899866 0.43566665 0.59477531
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19789160 0.40706483 0.51341310
0.26646985 0.07059627 0.35616140
0.14905528 0.07106066 0.63654551
0.01314340 0.14503723 0.33599346
0.89530800 0.23191984 0.65884165
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38763538 0.68890590 0.56664836
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37532363 0.94434327 0.59101784
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18746283 0.85785949 0.51922211
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92519899 0.53818680 0.67951878
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78530440 0.20172539 0.55623489
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92373380 0.42890689 0.58574528
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70540165 0.43614213 0.51435847
0.75794043 0.09784713 0.35969743
0.66742843 0.09725244 0.65039962
0.50739641 0.18630241 0.33779117
0.39230473 0.14808080 0.66135118
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84377219 0.71953793 0.58510669
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88687752 0.97964777 0.59370708
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69294704 0.90671181 0.51924690
0.77535614 0.62237223 0.35964708
0.67648317 0.57295039 0.64571796
0.51932174 0.68179284 0.33408653
0.42870412 0.58532172 0.67902327
0.56685778 0.34058866 0.69035173
0.54014900 0.26310513 0.58080796
0.82823873 0.77634040 0.69822385
0.12276910 0.36521686 0.67267333
0.18347642 0.64894211 0.63372001
0.63672162 0.53342409 0.75861061
0.40196904 0.66025723 0.79230406
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
0.61602095 0.22511347 0.55813476
0.07876165 0.01326082 0.61896411
0.76924601 0.85632502 0.69491097
0.14969356 0.26852378 0.67479598
0.12973460 0.60986970 0.66487806
0.73649274 0.53736959 0.76208315
0.49264266 0.62141455 0.79983724
0.39584508 0.65982582 0.75081502
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.93004092 0.84795151 14.24709472
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35633572 3.36486522 12.56139396
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.27431057 5.74481034 14.50503324
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37833850 8.15331781 12.63833725
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92923791 1.19598656 14.45357176
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16715971 3.44763562 12.55522311
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.00307238 6.39028189 15.22100469
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20128315 8.34974176 12.75760195
9.41629968 3.77332831 15.24897547
5.27910931 2.07219318 15.18142831
5.59772285 4.94883961 16.25746447
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.92077836 1.81004993 12.92186559
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49819782 4.24527525 13.93420563
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92831908 3.96656996 12.02807781
2.59656749 0.68791265 8.34403531
1.45244235 0.69243781 14.91278451
0.12807350 1.41328918 7.87154726
8.72416765 2.25990114 15.43513135
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77724319 6.71291954 13.27525645
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.65727355 9.20198301 13.84617683
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82669780 8.35925739 12.16416944
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01543502 5.24426440 15.91954853
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65225737 1.96567675 13.03129301
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.00115774 4.17940599 13.72265298
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87365941 4.24990848 12.05022564
7.38561409 0.95345375 8.42687629
6.50363620 0.94765890 15.23735417
4.94423299 1.81539030 7.91366344
3.82274283 1.44294670 15.49392381
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.22198623 7.01140784 13.70769230
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64201836 9.54600136 13.90917948
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75229770 8.83529002 12.16475021
7.55531834 6.06459417 8.42569670
6.59186848 5.58301194 15.12767374
5.06043722 6.64360761 7.82687232
4.17743013 5.70356214 15.90793988
5.52364360 3.31880489 16.17333942
5.26338470 2.56378058 13.60698303
8.07062322 7.56490929 16.35776493
1.19630140 3.55878995 15.75917552
1.78785295 6.32349958 14.84658960
6.20441922 5.19785503 17.77248662
3.91691496 6.43375773 18.56184598
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
6.00270526 2.19357769 13.07580255
0.76747872 0.12921767 14.50089310
7.49577928 8.34430502 16.28015183
1.45866195 2.61658164 15.80890428
1.26417546 5.94276552 15.57655043
7.17662094 5.23630124 17.85384017
4.80046772 6.05526223 18.73833091
3.85724113 6.42955393 17.58985403
--------------------------------------------------------------------------------------------------------
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 426152. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12086. 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 1351
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) : 0.4236205E+04 (-0.2386760E+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 = 46140.22200281
-Hartree energ DENC = -76243.39910991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15911763
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01652442
eigenvalues EBANDS = -1933.85394479
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.20450657 eV
energy without entropy = 4236.18798215 energy(sigma->0) = 4236.19899843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4666401E+04 (-0.4566665E+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 = 46140.22200281
-Hartree energ DENC = -76243.39910991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15911763
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02446344
eigenvalues EBANDS = -6600.26317295
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.19678257 eV
energy without entropy = -430.22124601 energy(sigma->0) = -430.20493705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129403E+03 (-0.5107324E+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 = 46140.22200281
-Hartree energ DENC = -76243.39910991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15911763
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01245732
eigenvalues EBANDS = -7113.19145679
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.13707254 eV
energy without entropy = -943.14952986 energy(sigma->0) = -943.14122498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1222977E+02 (-0.1218410E+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 = 46140.22200281
-Hartree energ DENC = -76243.39910991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15911763
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01232505
eigenvalues EBANDS = -7125.42109919
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.36684720 eV
energy without entropy = -955.37917225 energy(sigma->0) = -955.37095555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4023392E+00 (-0.4018115E+00)
number of electron 559.9999875 magnetization
augmentation part 51.8920169 magnetization
Broyden mixing:
rms(total) = 0.81267E+01 rms(broyden)= 0.81211E+01
rms(prec ) = 0.84382E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.22200281
-Hartree energ DENC = -76243.39910991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15911763
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01229829
eigenvalues EBANDS = -7125.82341161
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.76918638 eV
energy without entropy = -955.78148468 energy(sigma->0) = -955.77328581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080680E+03 (-0.4704418E+02)
number of electron 559.9999901 magnetization
augmentation part 42.2552281 magnetization
Broyden mixing:
rms(total) = 0.37646E+01 rms(broyden)= 0.37623E+01
rms(prec ) = 0.37973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1353
1.1353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.22200281
-Hartree energ DENC = -77545.72487324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.09142977
PAW double counting = 45925.43344501 -45528.80989290
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5775.64203502
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.70115675 eV
energy without entropy = -847.71275258 energy(sigma->0) = -847.70502203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4644102E+00 (-0.1446868E+01)
number of electron 559.9999903 magnetization
augmentation part 41.5730670 magnetization
Broyden mixing:
rms(total) = 0.14613E+01 rms(broyden)= 0.14611E+01
rms(prec ) = 0.14892E+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 = 46140.22200281
-Hartree energ DENC = -77752.53042785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.26863396
PAW double counting = 65620.80505141 -65223.86660348
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5579.86417027
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23674657 eV
energy without entropy = -847.24834243 energy(sigma->0) = -847.24061186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3329920E+00 (-0.9637553E-01)
number of electron 559.9999902 magnetization
augmentation part 41.7865153 magnetization
Broyden mixing:
rms(total) = 0.59335E+00 rms(broyden)= 0.59333E+00
rms(prec ) = 0.61058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
1.0863 1.0863 2.4987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.22200281
-Hartree energ DENC = -77847.49221437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.21885500
PAW double counting = 75660.22037129 -75263.34340715
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.45812899
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90375454 eV
energy without entropy = -846.91535040 energy(sigma->0) = -846.90761983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4522819E-01 (-0.4071154E-01)
number of electron 559.9999903 magnetization
augmentation part 41.7119775 magnetization
Broyden mixing:
rms(total) = 0.85507E-01 rms(broyden)= 0.85462E-01
rms(prec ) = 0.96023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
2.5213 1.0379 1.0379 1.4080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.22200281
-Hartree energ DENC = -77969.62664072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11715208
PAW double counting = 83504.00261671 -83107.70325517
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5371.59916892
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85852635 eV
energy without entropy = -846.87012222 energy(sigma->0) = -846.86239164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6785974E-02 (-0.7413105E-02)
number of electron 559.9999903 magnetization
augmentation part 41.6682174 magnetization
Broyden mixing:
rms(total) = 0.59785E-01 rms(broyden)= 0.59755E-01
rms(prec ) = 0.67870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3806
2.5537 1.6531 1.0263 1.0263 0.6435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.22200281
-Hartree energ DENC = -77992.36330776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67892545
PAW double counting = 83077.30831763 -82680.97352407
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5349.46649324
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86531233 eV
energy without entropy = -846.87690819 energy(sigma->0) = -846.86917762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.7717342E-04 (-0.6667476E-03)
number of electron 559.9999903 magnetization
augmentation part 41.6818874 magnetization
Broyden mixing:
rms(total) = 0.34371E-01 rms(broyden)= 0.34368E-01
rms(prec ) = 0.43054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.5072 2.2230 1.0347 1.0347 1.0105 1.0105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.22200281
-Hartree energ DENC = -78002.34500750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77611299
PAW double counting = 82870.91875780 -82474.50442196
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5339.66144616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86523515 eV
energy without entropy = -846.87683102 energy(sigma->0) = -846.86910044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1441299E-02 (-0.7033225E-03)
number of electron 559.9999903 magnetization
augmentation part 41.6821890 magnetization
Broyden mixing:
rms(total) = 0.11944E-01 rms(broyden)= 0.11932E-01
rms(prec ) = 0.20989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4979
2.9360 2.5224 1.1427 1.1427 0.9006 0.9206 0.9206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.22200281
-Hartree energ DENC = -78018.66859499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91644514
PAW double counting = 82547.80036148 -82151.32079627
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5323.54486149
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86667645 eV
energy without entropy = -846.87827232 energy(sigma->0) = -846.87054174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3672503E-02 (-0.4451091E-03)
number of electron 559.9999903 magnetization
augmentation part 41.6874012 magnetization
Broyden mixing:
rms(total) = 0.13583E-01 rms(broyden)= 0.13577E-01
rms(prec ) = 0.17699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5001
3.1171 2.5427 1.1290 1.1290 1.1449 1.1449 0.8967 0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.22200281
-Hartree energ DENC = -78030.87018507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98479488
PAW double counting = 82442.12067130 -82045.59096482
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5311.46543492
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87034896 eV
energy without entropy = -846.88194482 energy(sigma->0) = -846.87421424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4355980E-02 (-0.2970769E-03)
number of electron 559.9999903 magnetization
augmentation part 41.6873439 magnetization
Broyden mixing:
rms(total) = 0.95005E-02 rms(broyden)= 0.94923E-02
rms(prec ) = 0.12333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5782
3.4419 2.4799 2.0578 1.1266 1.1266 0.9077 1.0373 1.0128 1.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.22200281
-Hartree energ DENC = -78037.97032709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00887746
PAW double counting = 82489.84193878 -82093.30996573
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5304.39599803
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87470494 eV
energy without entropy = -846.88630080 energy(sigma->0) = -846.87857022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.4703076E-02 (-0.1112495E-03)
number of electron 559.9999903 magnetization
augmentation part 41.6848843 magnetization
Broyden mixing:
rms(total) = 0.33756E-02 rms(broyden)= 0.33695E-02
rms(prec ) = 0.54186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7023
4.7650 2.7536 2.4999 1.0887 1.0887 1.0712 1.0712 0.9062 0.9062 0.8723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.22200281
-Hartree energ DENC = -78045.76070247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04328165
PAW double counting = 82580.78095137 -82184.25743556
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5296.63627267
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87940801 eV
energy without entropy = -846.89100388 energy(sigma->0) = -846.88327330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2528183E-02 (-0.4553705E-04)
number of electron 559.9999903 magnetization
augmentation part 41.6837511 magnetization
Broyden mixing:
rms(total) = 0.37390E-02 rms(broyden)= 0.37376E-02
rms(prec ) = 0.44154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7144
5.3172 2.8285 2.4707 1.0413 1.0413 1.2231 1.0103 1.0103 1.1131 0.8650
0.9372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.22200281
-Hartree energ DENC = -78050.26164046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04872688
PAW double counting = 82607.40979146 -82210.89052473
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5292.13905902
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88193619 eV
energy without entropy = -846.89353206 energy(sigma->0) = -846.88580148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1068859E-02 (-0.2176658E-04)
number of electron 559.9999903 magnetization
augmentation part 41.6837686 magnetization
Broyden mixing:
rms(total) = 0.25514E-02 rms(broyden)= 0.25496E-02
rms(prec ) = 0.30252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7003
5.5928 2.8112 2.4607 1.3463 1.1962 1.1962 1.0085 1.0085 1.0480 1.0480
0.8435 0.8435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.22200281
-Hartree energ DENC = -78051.40086688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04334725
PAW double counting = 82590.37965175 -82193.86117179
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.99473505
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88300505 eV
energy without entropy = -846.89460092 energy(sigma->0) = -846.88687034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.6733874E-03 (-0.3130794E-05)
number of electron 559.9999903 magnetization
augmentation part 41.6840965 magnetization
Broyden mixing:
rms(total) = 0.13650E-02 rms(broyden)= 0.13647E-02
rms(prec ) = 0.17604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8474
6.7410 3.1461 2.4931 2.4931 0.9705 0.9705 1.1746 1.1746 1.0222 1.0222
0.9704 0.9704 0.8676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.22200281
-Hartree energ DENC = -78052.05486983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04008232
PAW double counting = 82579.90018499 -82183.38194020
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.33790539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88367844 eV
energy without entropy = -846.89527431 energy(sigma->0) = -846.88754373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5856531E-03 (-0.4016772E-05)
number of electron 559.9999903 magnetization
augmentation part 41.6844135 magnetization
Broyden mixing:
rms(total) = 0.69787E-03 rms(broyden)= 0.69710E-03
rms(prec ) = 0.86550E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8459
7.0257 3.3897 2.5949 2.4754 0.9863 0.9863 1.1943 1.1943 1.0291 1.0291
1.0996 1.0996 0.8689 0.8689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.22200281
-Hartree energ DENC = -78052.81091689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03734009
PAW double counting = 82573.10046757 -82176.58308094
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.57884359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88426409 eV
energy without entropy = -846.89585996 energy(sigma->0) = -846.88812938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.1098464E-03 (-0.3184473E-05)
number of electron 559.9999903 magnetization
augmentation part 41.6841738 magnetization
Broyden mixing:
rms(total) = 0.64709E-03 rms(broyden)= 0.64595E-03
rms(prec ) = 0.73088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8101
7.2825 3.5545 2.8013 2.4796 1.2288 1.2288 0.9819 0.9819 1.2166 0.9227
0.9227 1.0331 0.9856 0.8403 0.6909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.22200281
-Hartree energ DENC = -78052.99088784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03994334
PAW double counting = 82574.69041855 -82178.17309320
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.40152446
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88437394 eV
energy without entropy = -846.89596981 energy(sigma->0) = -846.88823923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4193999E-04 (-0.3173310E-06)
number of electron 559.9999903 magnetization
augmentation part 41.6842985 magnetization
Broyden mixing:
rms(total) = 0.56516E-03 rms(broyden)= 0.56512E-03
rms(prec ) = 0.61517E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8204
7.3694 3.7644 2.8115 2.4507 1.7278 1.2070 1.2070 0.9669 0.9669 1.0541
1.0541 0.8560 0.8706 0.8706 0.9747 0.9747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.22200281
-Hartree energ DENC = -78053.05515818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03991209
PAW double counting = 82573.63632115 -82177.11793564
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.33832498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88441588 eV
energy without entropy = -846.89601175 energy(sigma->0) = -846.88828117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2256049E-04 (-0.2144982E-06)
number of electron 559.9999903 magnetization
augmentation part 41.6843347 magnetization
Broyden mixing:
rms(total) = 0.24909E-03 rms(broyden)= 0.24896E-03
rms(prec ) = 0.28588E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8959
7.7613 4.6484 2.9414 2.4957 2.2727 0.9844 0.9844 1.1569 1.1569 0.9861
0.9861 1.1062 1.0256 1.0256 0.9957 0.8516 0.8516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.22200281
-Hartree energ DENC = -78053.11105107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04047026
PAW double counting = 82575.98669222 -82179.46770373
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.28361580
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88443844 eV
energy without entropy = -846.89603431 energy(sigma->0) = -846.88830373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9085947E-05 (-0.1539512E-06)
number of electron 559.9999903 magnetization
augmentation part 41.6843347 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.22200281
-Hartree energ DENC = -78053.17882751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04134287
PAW double counting = 82576.63921344 -82180.11996725
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.21697875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88444753 eV
energy without entropy = -846.89604339 energy(sigma->0) = -846.88831282
--------------------------------------------------------------------------------------------------------
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 -90.3500 2 -90.3228 3 -90.2613 4 -89.9573 5 -90.1060
6 -90.2332 7 -90.4568 8 -90.2036 9 -90.2613 10 -90.3063
11 -89.9295 12 -90.4866 13 -90.2203 14 -90.3937 15 -90.4865
16 -90.3050 17 -91.2330 18 -89.9711 19 -90.4340 20 -90.2049
21 -90.5136 22 -90.2711 23 -90.1915 24 -90.7023 25 -89.9501
26 -90.6237 27 -90.1984 28 -91.2433 29 -90.8466 30 -90.6367
31 -90.6030 32 -75.4408 33 -76.3817 34 -76.1693 35 -76.0523
36 -76.4538 37 -76.1607 38 -76.1596 39 -75.9769 40 -76.0686
41 -76.2886 42 -76.0777 43 -75.7717 44 -76.2255 45 -76.3656
46 -76.2285 47 -76.7969 48 -75.4690 49 -76.0117 50 -76.1185
51 -76.2203 52 -76.4210 53 -76.2152 54 -76.1767 55 -76.2373
56 -76.0562 57 -76.3705 58 -76.0575 59 -76.3895 60 -76.1430
61 -76.0922 62 -76.5878 63 -75.4701 64 -76.5451 65 -76.1510
66 -76.9827 67 -76.5062 68 -76.4643 69 -76.1341 70 -76.6503
71 -76.0797 72 -76.4090 73 -76.0643 74 -76.5903 75 -76.3010
76 -76.8249 77 -76.3161 78 -76.4139 79 -75.4945 80 -76.1427
81 -76.1038 82 -76.5963 83 -76.4883 84 -76.2790 85 -76.1785
86 -76.9801 87 -76.0551 88 -76.5780 89 -76.0464 90 -76.5336
91 -76.2041 92 -76.3266 93 -76.2127 94 -76.4151 95 -76.5770
96 -76.5630 97 -76.3757 98 -76.4134 99 -76.0777 100 -76.3820
101 -74.4368 102 -38.9282 103 -40.6604 104 -38.9636 105 -40.6136
106 -38.9420 107 -40.7086 108 -38.9695 109 -40.6877 110 -40.5094
111 -40.3598 112 -40.6226 113 -40.2881 114 -40.1203 115 -40.5873
116 -38.4421 117 -38.5461
E-fermi : -1.0334 XC(G=0): -6.1405 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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254 -3.2150 2.00000
255 -3.2041 2.00000
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258 -3.1343 2.00000
259 -3.1114 2.00000
260 -3.0982 2.00000
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262 -3.0553 2.00000
263 -3.0403 2.00000
264 -3.0227 2.00000
265 -3.0092 2.00000
266 -2.9838 2.00000
267 -2.9639 2.00000
268 -2.8957 2.00000
269 -2.8633 2.00000
270 -2.8354 2.00000
271 -2.8262 2.00000
272 -2.7542 2.00000
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275 -2.6732 2.00000
276 -2.5633 2.00000
277 -2.5082 2.00000
278 -2.5040 2.00000
279 -2.4293 2.00000
280 -1.2017 1.99999
281 2.5149 -0.00000
282 3.1296 -0.00000
283 3.6164 -0.00000
284 4.0269 -0.00000
285 4.3302 0.00000
286 4.4698 0.00000
287 4.5034 0.00000
288 4.5479 0.00000
289 4.6079 0.00000
290 4.8271 0.00000
291 4.8564 0.00000
292 5.1101 0.00000
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294 5.1755 0.00000
295 5.2272 0.00000
296 5.2726 0.00000
297 5.3278 0.00000
298 5.3871 0.00000
299 5.4497 0.00000
300 5.5055 0.00000
301 5.6033 0.00000
302 5.6221 0.00000
303 5.7135 0.00000
304 5.7449 0.00000
305 5.8532 0.00000
306 5.8923 0.00000
307 5.9493 0.00000
308 6.0118 0.00000
309 6.0775 0.00000
310 6.1191 0.00000
311 6.1890 0.00000
312 6.2111 0.00000
313 6.2322 0.00000
314 6.2443 0.00000
315 6.3082 0.00000
316 6.3369 0.00000
317 6.3556 0.00000
318 6.4040 0.00000
319 6.4281 0.00000
320 6.4985 0.00000
321 6.5035 0.00000
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323 6.5739 0.00000
324 6.6052 0.00000
325 6.6173 0.00000
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335 6.8980 0.00000
336 6.9257 0.00000
337 6.9650 0.00000
338 7.0067 0.00000
339 7.0546 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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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 0.198 0.019 0.075 -0.081 -0.009 -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 5.975 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 57761.33991 57673.06770-69294.37415 -70.85474 433.76599 -187.21515
Hartree 67677.97053 67359.23350-56983.90662 0.16132 467.52506 -122.77769
E(xc) -2611.10289 -2609.72572 -2611.22519 0.65059 -0.11003 -0.47153
Local ************************118372.77626 81.09802 -921.43006 275.96574
n-local -800.02984 -794.60639 -781.78059 -10.70593 -4.97448 0.80798
augment 335.18806 332.12076 329.94288 0.58140 1.75940 2.02162
Kinetic 10528.87270 10479.65827 10444.65161 6.86268 26.81167 28.58135
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.3899223 -23.4218021 -40.3186066 7.7933464 3.3475591 -3.0876971
in kB -12.5249461 -16.8693570 -29.0391392 5.6130926 2.4110515 -2.2238880
external PRESSURE = -19.4778141 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
-----------------------------------------------------------------------------------------------
0.476E+01 0.112E+02 0.736E+02 -.426E+01 -.103E+02 -.736E+02 -.466E+00 -.773E+00 -.182E-01 -.457E-04 -.108E-03 -.251E-03
0.238E+01 0.782E+01 0.232E+03 -.254E+01 -.762E+01 -.231E+03 0.762E-01 -.262E+00 -.297E+00 0.784E-05 -.354E-04 0.193E-03
0.467E+02 0.565E+02 -.456E+03 -.464E+02 -.576E+02 0.456E+03 -.337E+00 0.116E+01 0.526E-01 0.734E-04 -.231E-03 0.410E-03
0.241E+01 -.909E+01 0.508E+03 -.273E+01 0.118E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 -.161E-04 -.362E-04 0.160E-03
0.175E+02 -.784E+00 -.768E+02 -.147E+02 0.208E+01 0.774E+02 -.288E+01 -.778E+00 -.119E+01 -.790E-04 -.207E-04 -.410E-03
0.817E+01 0.283E+00 0.375E+03 -.799E+01 -.989E-01 -.376E+03 -.184E+00 -.172E+00 0.301E+00 -.297E-04 -.617E-04 0.447E-03
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0.900E+02 -.466E+02 0.892E+03 -.116E+03 0.422E+02 -.913E+03 0.262E+02 0.445E+01 0.205E+02 0.194E-03 -.337E-03 0.696E-04
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.459E-05 -.449E-04 -.289E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.145E-04 -.489E-04 -.631E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.218E-04 -.241E-04 -.490E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.158E-04 0.678E-04 -.139E-03
-.338E+02 0.376E+02 -.266E+02 0.396E+02 -.405E+02 0.222E+02 -.580E+01 0.286E+01 0.441E+01 0.291E-04 -.586E-04 -.123E-04
0.446E+02 0.550E+02 -.973E+02 -.504E+02 -.597E+02 0.941E+02 0.580E+01 0.468E+01 0.323E+01 -.197E-04 -.104E-03 0.411E-04
0.457E+02 -.772E+02 -.147E+03 -.505E+02 0.839E+02 0.146E+03 0.483E+01 -.675E+01 0.397E+00 -.105E-03 -.258E-04 0.139E-03
-.241E+02 0.750E+02 -.163E+03 0.265E+02 -.828E+02 0.164E+03 -.236E+01 0.778E+01 -.532E+00 0.415E-04 0.426E-05 0.261E-03
0.350E+02 0.190E+01 -.196E+03 -.394E+02 -.491E+01 0.203E+03 0.457E+01 0.304E+01 -.611E+01 0.752E-05 0.401E-04 0.312E-03
-.914E+02 -.299E+01 -.158E+03 0.993E+02 0.343E+01 0.159E+03 -.811E+01 -.361E+00 -.963E+00 -.558E-04 0.524E-04 0.176E-03
-.553E+02 0.139E+02 -.140E+03 0.626E+02 -.169E+02 0.142E+03 -.736E+01 0.314E+01 -.170E+01 -.145E-03 0.566E-04 0.140E-03
0.283E+02 -.280E+02 -.675E+02 -.292E+02 0.282E+02 0.593E+02 0.779E+00 -.771E-01 0.819E+01 -.807E-04 0.717E-04 0.312E-03
-----------------------------------------------------------------------------------------------
-.134E+03 -.323E+02 0.991E+02 0.639E-13 0.551E-12 -.402E-11 0.134E+03 0.323E+02 -.991E+02 -.570E-03 0.940E-03 0.242E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.034153 0.097422 0.020423
3.63426 1.19171 7.19257 -0.078483 -0.055565 -0.097577
2.93004 0.84795 14.24709 -0.016443 0.000969 -0.042456
0.97123 3.85722 3.50329 -0.011157 -0.027227 -0.042205
0.90298 3.70573 10.83359 -0.086355 0.520499 -0.607914
3.41744 3.59745 5.35298 -0.004513 0.012043 -0.097995
3.35634 3.36487 12.56139 0.002872 -0.003779 0.013812
1.24822 6.13428 8.94548 -0.102492 -0.188242 0.219143
3.69168 6.06675 7.18110 -0.040318 0.005218 0.022661
3.27431 5.74481 14.50503 0.080597 -0.014240 0.049308
1.09875 8.71490 3.43082 -0.001804 -0.012377 -0.057115
0.85291 8.51974 10.85694 0.485256 -0.339748 -0.009821
3.49687 8.47842 5.34982 -0.014330 -0.036255 -0.102350
3.37834 8.15332 12.63834 0.008811 -0.004390 -0.012595
6.08082 1.67149 9.05690 0.022161 -0.048033 -0.239015
8.46497 0.94761 7.21716 0.066973 -0.031656 -0.134804
7.92924 1.19599 14.45357 0.065830 -0.004852 0.007692
5.80672 3.57953 3.47663 0.043333 -0.015085 -0.030454
5.83939 4.12208 10.79654 -0.268191 0.866122 -0.225628
8.24510 3.37049 5.37307 0.017561 0.063347 -0.101447
8.16716 3.44764 12.55522 0.026523 0.040074 0.016531
6.15272 6.59847 9.01979 -0.059106 -0.090084 0.092973
8.52731 5.87548 7.14392 0.067733 0.015936 0.006243
8.00307 6.39028 15.22100 -0.014463 -0.036493 -0.007955
5.87792 8.45681 3.45466 0.041672 -0.007171 -0.020407
5.74215 8.99612 10.84903 0.391741 -0.653950 0.599515
8.34349 8.26946 5.30158 -0.000456 0.009931 -0.124805
8.20128 8.34974 12.75760 0.039591 0.065545 -0.009753
9.41630 3.77333 15.24898 0.009528 -0.028168 -0.025577
5.27911 2.07219 15.18143 0.055180 0.034417 -0.006718
5.59772 4.94884 16.25746 0.202886 -0.021320 -0.046000
0.68906 0.15158 2.41805 -0.010547 -0.018656 0.026766
0.78567 0.28331 10.26951 -0.086379 -0.045633 0.049382
2.92915 2.34931 6.28508 0.005769 0.002204 0.045008
2.92078 1.81005 12.92187 -0.046960 0.010464 -0.032623
1.49618 2.62137 2.51760 0.004414 0.040284 0.017332
1.51343 2.69829 9.71899 -0.026672 -0.170026 -0.065766
4.06631 4.77389 6.27283 0.022501 -0.067626 -0.001285
3.49820 4.24528 13.93421 -0.003653 0.039757 0.031319
4.52441 3.01355 4.30959 0.028761 -0.022388 0.021271
4.36128 3.65678 11.25752 -0.481518 -0.667851 1.178955
2.16173 4.24702 4.55125 -0.035653 0.020080 0.028269
1.92832 3.96657 12.02808 0.022875 0.005183 0.003743
2.59657 0.68791 8.34404 0.014825 -0.004783 -0.000472
1.45244 0.69244 14.91278 -0.012220 -0.023461 -0.005200
0.12807 1.41329 7.87155 -0.025662 0.023468 -0.004341
8.72417 2.25990 15.43513 -0.026936 -0.005696 -0.007462
0.48642 5.07362 2.56712 -0.004521 -0.018690 0.030978
0.68239 5.13945 10.10047 -0.279920 0.154665 -0.457931
2.99592 7.23511 6.28094 -0.013178 0.045846 0.000438
3.77724 6.71292 13.27526 -0.071993 -0.030558 0.016516
1.60715 7.43449 2.49554 0.003282 0.004771 0.028503
1.39514 7.58721 9.65202 -0.059899 0.125122 -0.033670
4.10124 9.67208 6.28252 0.020720 -0.020337 0.034306
3.65727 9.20198 13.84618 -0.028043 -0.004424 -0.005922
4.63566 7.89038 4.34491 0.010116 0.003605 0.040637
4.27747 8.48321 11.32740 0.201682 -0.059269 -0.048426
2.26703 9.11407 4.49902 -0.012559 0.025133 0.042156
1.82670 8.35926 12.16417 -0.006198 -0.000407 0.022339
2.69151 5.62938 8.39388 0.064704 0.017538 -0.062787
0.27148 6.26216 7.65740 -0.014401 0.058766 -0.075788
9.01544 5.24426 15.91955 0.061967 -0.099911 0.033339
5.42859 9.62889 2.44543 0.011786 -0.014014 0.019682
5.59987 0.78541 10.34024 0.072105 -0.059352 0.256878
7.95691 1.90265 6.00586 -0.025706 0.018824 0.051136
7.65226 1.96568 13.03129 -0.003008 0.007112 0.006958
6.33020 2.31104 2.53359 -0.014578 0.026425 0.014820
6.41125 3.16724 9.60722 0.083292 -0.050992 0.207986
8.55761 4.33848 6.64003 -0.013073 -0.086084 -0.024756
9.00116 4.17941 13.72265 0.039559 0.000417 0.014701
9.49345 3.21236 4.35201 0.046004 -0.033213 0.011411
9.21417 3.18482 11.40914 1.094890 -0.318830 -1.744200
6.97112 3.95283 4.55476 -0.038343 0.012814 0.023497
6.87366 4.24991 12.05023 0.023326 -0.013917 0.006262
7.38561 0.95345 8.42688 -0.094251 0.027169 0.092417
6.50364 0.94766 15.23735 0.055089 -0.102719 -0.019132
4.94423 1.81539 7.91366 0.082188 0.017034 0.099538
3.82274 1.44295 15.49392 -0.080932 0.018104 0.014480
5.39188 4.76836 2.47371 -0.006553 -0.005741 -0.001419
5.71996 5.64559 10.25988 -0.202057 0.061456 -0.334189
8.04192 6.78240 5.88734 -0.033670 0.037587 0.012404
8.22199 7.01141 13.70769 0.063395 0.025450 -0.121980
6.37031 7.17392 2.51569 0.011793 0.021212 0.020652
6.31022 8.09821 9.62411 -0.005261 0.134257 -0.029871
8.65981 9.20799 6.59356 0.012415 -0.017259 0.032735
8.64202 9.54600 13.90918 0.024540 -0.012805 -0.025706
9.59077 8.13619 4.28109 0.057954 -0.027693 0.028686
9.11864 8.07752 11.38299 -0.655024 0.503695 1.593560
7.07350 8.86620 4.48648 -0.047859 0.039309 0.009015
6.75230 8.83529 12.16475 -0.017683 -0.018819 -0.026824
7.55532 6.06459 8.42570 -0.027468 -0.005656 0.007176
6.59187 5.58301 15.12767 -0.026839 -0.077914 -0.143926
5.06044 6.64361 7.82687 0.015532 0.023855 -0.034618
4.17743 5.70356 15.90794 -0.020507 -0.017095 -0.016396
5.52364 3.31880 16.17334 0.091262 0.068726 -0.088817
5.26338 2.56378 13.60698 -0.087997 -0.044059 -0.109995
8.07062 7.56491 16.35776 -0.059950 -0.045199 0.007422
1.19630 3.55879 15.75918 0.009506 0.013339 -0.008583
1.78785 6.32350 14.84659 0.077533 -0.091985 0.063196
6.20442 5.19786 17.77249 -0.107109 0.208465 -0.165845
3.91691 6.43376 18.56185 -0.213798 0.195750 0.534719
0.99677 1.09538 2.51430 0.003714 -0.015423 -0.014799
1.93781 2.90544 1.70088 0.007906 -0.015443 -0.007374
0.92650 5.96792 2.56807 0.010638 0.011088 -0.013014
2.03831 7.68318 1.66149 0.000878 -0.016581 0.001132
5.76374 0.82128 2.53251 0.003632 -0.014709 -0.029328
6.70644 2.57656 1.67841 0.000263 -0.011816 0.000308
5.76637 5.69054 2.53888 0.013867 0.018082 -0.012999
6.75992 7.42664 1.66255 0.004074 -0.020034 0.001796
6.00271 2.19358 13.07580 0.012173 -0.026729 -0.051276
0.76748 0.12922 14.50089 -0.010456 -0.001734 0.003915
7.49578 8.34431 16.28015 -0.002637 -0.035117 -0.024509
1.45866 2.61658 15.80890 0.011370 -0.004391 0.001889
1.26418 5.94277 15.57655 0.147697 0.033641 0.058697
7.17662 5.23630 17.85384 -0.203337 0.079015 -0.027979
4.80047 6.05526 18.73833 -0.125941 0.103219 -0.016731
3.85724 6.42955 17.58985 -0.143338 0.069216 0.041907
-----------------------------------------------------------------------------------
total drift: 0.021794 0.066921 -0.019221
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8844475259 eV
energy without entropy= -846.8960433945 energy(sigma->0) = -846.88831282
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.989 0.505 2.125
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.605 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 0.620 0.960 0.485 2.066
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.512 2.115
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.519 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.949 0.473 2.041
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 0.901 0.440 1.943
29 0.624 0.957 0.475 2.056
30 0.630 0.985 0.502 2.117
31 0.623 0.964 0.485 2.072
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.221
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
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 1.235 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 2.991 0.007 4.239
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 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 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 2.993 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 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.957 0.007 4.205
77 1.231 3.005 0.005 4.241
78 1.244 2.972 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 2.978 0.005 4.212
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.960 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 2.987 0.006 4.233
93 1.231 3.007 0.005 4.242
94 1.236 2.971 0.006 4.212
95 1.234 2.995 0.005 4.235
96 1.244 2.987 0.010 4.241
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.242 2.962 0.010 4.214
100 1.240 2.962 0.010 4.211
101 1.248 2.944 0.015 4.207
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 0.147 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 0.149 0.006 0.000 0.156
115 0.150 0.006 0.000 0.156
116 0.154 0.006 0.000 0.161
117 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 108.12 239.35 16.13 363.60
total amount of memory used by VASP MPI-rank0 426152. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12086. 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): 1071.317
User time (sec): 880.380
System time (sec): 190.938
Elapsed time (sec): 1072.043
Maximum memory used (kb): 946144.
Average memory used (kb): N/A
Minor page faults: 310447
Major page faults: 0
Voluntary context switches: 22931