./iterations/neb0_image08_iter59_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 15:59:22
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 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.090 0.610- 55 1.63 45 1.63 78 1.64 35 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.350 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.315 0.597 0.614- 39 1.62 94 1.63 51 1.63 99 1.64
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.339 0.842 0.539- 51 1.61 57 1.61 59 1.62 55 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.813 0.659 0.654- 92 1.63 97 1.64 82 1.67 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.835 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.541 0.223 0.653- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.608 0.495 0.721- 95 1.64 92 1.66 100 1.67 101 1.67
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.304 0.189 0.553- 3 1.64 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.353 0.442 0.595- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 0.514- 5 1.59 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.150 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.372 0.689 0.560- 14 1.61 10 1.63
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.945 0.591- 3 1.63 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.181 0.868 0.520- 14 1.62 12 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.926 0.543 0.678- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.781 0.201 0.556- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.917 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.105 0.653- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.663- 30 1.62 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.823 0.719 0.587- 28 1.66 24 1.67
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.881 0.979 0.595- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.70
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.520- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.667 0.581 0.665- 24 1.63 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.615 0.673- 117 0.98 10 1.63
95 0.555 0.345 0.699- 30 1.61 31 1.64
96 0.542 0.277 0.586- 110 0.98 30 1.65
97 0.834 0.784 0.700- 112 0.97 24 1.64
98 0.120 0.367 0.672- 113 0.98 29 1.62
99 0.157 0.649 0.623- 114 0.98 10 1.64
100 0.738 0.452 0.764- 115 0.97 31 1.67
101 0.504 0.578 0.765- 116 0.97 31 1.67
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.612 0.231 0.563- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.771 0.861 0.696- 97 0.97
113 0.147 0.270 0.673- 98 0.98
114 0.109 0.618 0.657- 99 0.98
115 0.811 0.519 0.767- 100 0.97
116 0.538 0.572 0.804- 101 0.97
117 0.370 0.666 0.706- 94 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.303027450 0.089898020 0.609531080
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341195100 0.349815650 0.537011530
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.315312600 0.597114020 0.613573170
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339473850 0.842002130 0.538702290
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.810293530 0.123810840 0.617466890
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832593920 0.353795840 0.536159430
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813394970 0.658612680 0.653764640
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834598830 0.855730830 0.545589450
0.963491120 0.389178170 0.650794640
0.540808800 0.223050570 0.652980840
0.608460130 0.495172930 0.720686290
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304198550 0.188633070 0.552708920
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.352885720 0.441977350 0.594795800
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192514280 0.406315810 0.514252560
0.261885800 0.073200270 0.356510000
0.150205160 0.073969060 0.637088940
0.008559350 0.147641230 0.336342060
0.896599370 0.231776170 0.658274980
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.371790090 0.688500270 0.560021080
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373330630 0.944989970 0.591496560
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181100480 0.867957190 0.519938930
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.926387740 0.542750430 0.678353480
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.780911200 0.201260730 0.556350250
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916549440 0.429977130 0.586133060
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700798890 0.437399040 0.514659330
0.753356380 0.100451130 0.360046030
0.665643470 0.105245730 0.653052740
0.502812360 0.188906410 0.338139770
0.392771720 0.150292050 0.663164030
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823351610 0.719148930 0.587423420
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.881048710 0.978929230 0.594576990
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687896910 0.908193360 0.519528340
0.770772090 0.624976230 0.359995680
0.666942720 0.581068620 0.664665360
0.514737690 0.684396840 0.334435130
0.401994300 0.615341020 0.672580260
0.554719490 0.344586530 0.698927490
0.541728080 0.277214800 0.586155030
0.834494550 0.784386970 0.699751620
0.120453790 0.367443460 0.672236800
0.157274940 0.649095210 0.622832890
0.737768420 0.451854520 0.763703840
0.503525960 0.578250130 0.765360160
0.097708310 0.115016470 0.107670390
0.194281350 0.300771950 0.072949800
0.090496510 0.615055630 0.109965350
0.204595300 0.791082100 0.071268450
0.586913040 0.086887250 0.108447700
0.683656500 0.267020260 0.071990670
0.587183350 0.586589550 0.108719710
0.689145210 0.764754320 0.071313980
0.612102460 0.231114280 0.562856150
0.080963820 0.016648080 0.618645100
0.770631190 0.860659060 0.696241500
0.146797060 0.270464500 0.673478070
0.108793280 0.617528120 0.656855270
0.811304990 0.518703680 0.767342930
0.537611080 0.572054240 0.804202640
0.369665860 0.666268590 0.705963840
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)
0.12270821 0.13100301 0.38622428
0.36837736 0.12490156 0.30736002
0.30302745 0.08989802 0.60953108
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34119510 0.34981565 0.53701153
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31531260 0.59711402 0.61357317
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33947385 0.84200213 0.53870229
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81029353 0.12381084 0.61746689
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83259392 0.35379584 0.53615943
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81339497 0.65861268 0.65376464
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83459883 0.85573083 0.54558945
0.96349112 0.38917817 0.65079464
0.54080880 0.22305057 0.65298084
0.60846013 0.49517293 0.72068629
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30419855 0.18863307 0.55270892
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35288572 0.44197735 0.59479580
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19251428 0.40631581 0.51425256
0.26188580 0.07320027 0.35651000
0.15020516 0.07396906 0.63708894
0.00855935 0.14764123 0.33634206
0.89659937 0.23177617 0.65827498
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37179009 0.68850027 0.56002108
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37333063 0.94498997 0.59149656
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18110048 0.86795719 0.51993893
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92638774 0.54275043 0.67835348
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78091120 0.20126073 0.55635025
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91654944 0.42997713 0.58613306
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70079889 0.43739904 0.51465933
0.75335638 0.10045113 0.36004603
0.66564347 0.10524573 0.65305274
0.50281236 0.18890641 0.33813977
0.39277172 0.15029205 0.66316403
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82335161 0.71914893 0.58742342
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88104871 0.97892923 0.59457699
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68789691 0.90819336 0.51952834
0.77077209 0.62497623 0.35999568
0.66694272 0.58106862 0.66466536
0.51473769 0.68439684 0.33443513
0.40199430 0.61534102 0.67258026
0.55471949 0.34458653 0.69892749
0.54172808 0.27721480 0.58615503
0.83449455 0.78438697 0.69975162
0.12045379 0.36744346 0.67223680
0.15727494 0.64909521 0.62283289
0.73776842 0.45185452 0.76370384
0.50352596 0.57825013 0.76536016
0.09770831 0.11501647 0.10767039
0.19428135 0.30077195 0.07294980
0.09049651 0.61505563 0.10996535
0.20459530 0.79108210 0.07126845
0.58691304 0.08688725 0.10844770
0.68365650 0.26702026 0.07199067
0.58718335 0.58658955 0.10871971
0.68914521 0.76475432 0.07131398
0.61210246 0.23111428 0.56285615
0.08096382 0.01664808 0.61864510
0.77063119 0.86065906 0.69624150
0.14679706 0.27046450 0.67347807
0.10879328 0.61752812 0.65685527
0.81130499 0.51870368 0.76734293
0.53761108 0.57205424 0.80420264
0.36966586 0.66626859 0.70596384
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95279644 0.87599507 14.27989909
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32471424 3.40871563 12.58093428
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.07250687 5.81847009 14.37459588
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.30794183 8.20473820 12.62054487
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.89575945 1.20645244 14.46581671
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11306159 3.44749988 12.56097156
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92598087 6.41773271 15.31618878
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13259807 8.33851504 12.78189505
9.38856579 3.79227663 15.24660857
5.26981401 2.17347613 15.29782617
5.92903021 4.82512349 16.88400778
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96420801 1.83810100 12.94868771
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.43863138 4.30676873 13.93468567
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87592075 3.95927127 12.04774441
2.55189904 0.71328685 8.35220220
1.46364714 0.72077819 14.92551582
0.08340505 1.43866339 7.87971415
8.73675117 2.25850117 15.42185558
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.62284161 6.70896695 13.11999466
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63785312 9.20828466 13.85739213
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76470103 8.45765261 12.18096287
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.02701858 5.28873387 15.89224826
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.60944862 1.96114896 13.03399562
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93115104 4.18983475 13.73173777
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82880864 4.26215621 12.05727409
7.34094564 0.97882796 8.43504318
6.48624298 1.02554807 15.29951062
4.89956454 1.84076451 7.92183033
3.82729333 1.46449383 15.53639468
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02300156 7.00761730 13.76196791
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.58522057 9.53899967 13.92955946
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70308762 8.84972672 12.17134370
7.51064989 6.08996838 8.43386359
6.49890329 5.66211858 15.57156736
5.01576877 6.66898182 7.83503921
3.91716110 5.99607981 15.75699511
5.40536422 3.35776142 16.37424958
5.27877176 2.70126972 13.73225247
8.13158193 7.64331764 16.39355703
1.17374027 3.58048666 15.74894863
1.53253734 6.32499144 14.59152964
7.18905157 4.40301504 17.89180918
4.90651808 5.63465431 17.93061291
0.95210104 1.12075729 2.52246744
1.89313964 2.93081813 1.70904457
0.88182695 5.99329888 2.57623303
1.99364207 7.70855713 1.66965444
5.71906847 0.84665717 2.54067801
6.66176771 2.60193086 1.68657438
5.72170246 5.71591628 2.54705058
6.71525145 7.45201082 1.67072110
5.96452224 2.25205150 13.18641377
0.78893737 0.16222422 14.49341944
7.50927692 8.38653729 16.31132306
1.43043753 2.63549264 15.77802871
1.06011653 6.01739161 15.38859507
7.90561544 5.05441464 17.97706461
5.23865440 5.57427957 18.84060211
3.60214243 6.49233435 16.53909494
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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 1347
Maximum index for augmentation-charges 1355 (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) : 0.4236762E+04 (-0.2386317E+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 = 46094.89761458
-Hartree energ DENC = -76200.97712785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96393702
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00818379
eigenvalues EBANDS = -1930.17440589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.76175048 eV
energy without entropy = 4236.76993427 energy(sigma->0) = 4236.76447841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4665035E+04 (-0.4565851E+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 = 46094.89761458
-Hartree energ DENC = -76200.97712785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96393702
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01124338
eigenvalues EBANDS = -6595.22866463
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.27308109 eV
energy without entropy = -428.28432447 energy(sigma->0) = -428.27682889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146303E+03 (-0.5124434E+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 = 46094.89761458
-Hartree energ DENC = -76200.97712785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96393702
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16684633
eigenvalues EBANDS = -7110.01452342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.90333693 eV
energy without entropy = -943.07018326 energy(sigma->0) = -942.95895237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1225502E+02 (-0.1220956E+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 = 46094.89761458
-Hartree energ DENC = -76200.97712785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96393702
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17335306
eigenvalues EBANDS = -7122.27605350
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.15836028 eV
energy without entropy = -955.33171334 energy(sigma->0) = -955.21614463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4025003E+00 (-0.4019514E+00)
number of electron 560.0000503 magnetization
augmentation part 51.8873410 magnetization
Broyden mixing:
rms(total) = 0.81269E+01 rms(broyden)= 0.81213E+01
rms(prec ) = 0.84396E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -76200.97712785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96393702
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17245324
eigenvalues EBANDS = -7122.67765396
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.56086056 eV
energy without entropy = -955.73331380 energy(sigma->0) = -955.61834498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1079494E+03 (-0.4712683E+02)
number of electron 560.0000421 magnetization
augmentation part 42.2490041 magnetization
Broyden mixing:
rms(total) = 0.37646E+01 rms(broyden)= 0.37623E+01
rms(prec ) = 0.37985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
1.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -77529.61529076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.80888015
PAW double counting = 45899.54238919 -45502.91477615
entropy T*S EENTRO = 0.07463815
eigenvalues EBANDS = -5746.12212539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.61149923 eV
energy without entropy = -847.68613739 energy(sigma->0) = -847.63637862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6563734E+00 (-0.1480536E+01)
number of electron 560.0000420 magnetization
augmentation part 41.5665874 magnetization
Broyden mixing:
rms(total) = 0.14845E+01 rms(broyden)= 0.14842E+01
rms(prec ) = 0.15143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
1.2573 1.3197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -77747.35083102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.95224928
PAW double counting = 65481.38617562 -65084.44081130
entropy T*S EENTRO = 0.11228855
eigenvalues EBANDS = -5539.22898256
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95512585 eV
energy without entropy = -847.06741440 energy(sigma->0) = -846.99255537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.2815521E+00 (-0.2239354E+00)
number of electron 560.0000424 magnetization
augmentation part 41.7821495 magnetization
Broyden mixing:
rms(total) = 0.60418E+00 rms(broyden)= 0.60408E+00
rms(prec ) = 0.62340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
1.0720 1.0720 2.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -77859.32186676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.05159805
PAW double counting = 75992.22129805 -75595.30115869
entropy T*S EENTRO = 0.01794070
eigenvalues EBANDS = -5430.95617069
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67357377 eV
energy without entropy = -846.69151447 energy(sigma->0) = -846.67955400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.1196034E+00 (-0.7478133E-01)
number of electron 560.0000420 magnetization
augmentation part 41.7079011 magnetization
Broyden mixing:
rms(total) = 0.16564E+00 rms(broyden)= 0.16522E+00
rms(prec ) = 0.18328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
2.4723 1.1262 1.1262 0.7932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -77972.89531136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.98814217
PAW double counting = 82572.45459395 -82176.07029520
entropy T*S EENTRO = 0.07937738
eigenvalues EBANDS = -5321.72526291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55397040 eV
energy without entropy = -846.63334778 energy(sigma->0) = -846.58042953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3651
total energy-change (2. order) : 0.6839877E-02 (-0.1825930E-01)
number of electron 560.0000425 magnetization
augmentation part 41.6775122 magnetization
Broyden mixing:
rms(total) = 0.17419E+00 rms(broyden)= 0.17328E+00
rms(prec ) = 0.19996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
2.4984 1.2826 1.0664 0.8879 0.3995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -78000.29016219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10875022
PAW double counting = 83214.61811308 -82818.26666070
entropy T*S EENTRO = 0.10469632
eigenvalues EBANDS = -5295.43665284
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.54713053 eV
energy without entropy = -846.65182685 energy(sigma->0) = -846.58202930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) : 0.3792581E-01 (-0.4778802E-02)
number of electron 560.0000423 magnetization
augmentation part 41.6699935 magnetization
Broyden mixing:
rms(total) = 0.12568E+00 rms(broyden)= 0.12492E+00
rms(prec ) = 0.13770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0958
2.5256 1.2719 1.0797 0.6621 0.6621 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -78014.89595430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32053190
PAW double counting = 83103.11897853 -82706.73278063
entropy T*S EENTRO = 0.12834702
eigenvalues EBANDS = -5281.06311280
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50920472 eV
energy without entropy = -846.63755174 energy(sigma->0) = -846.55198706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.1091629E-01 (-0.9441337E-02)
number of electron 560.0000421 magnetization
augmentation part 41.6725117 magnetization
Broyden mixing:
rms(total) = 0.75795E-01 rms(broyden)= 0.75267E-01
rms(prec ) = 0.91614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1173
2.5539 1.5632 1.0390 0.9574 0.9574 0.3751 0.3751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -78021.14896626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39450890
PAW double counting = 83066.72001804 -82670.31334898
entropy T*S EENTRO = 0.13544170
eigenvalues EBANDS = -5274.90072741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49828842 eV
energy without entropy = -846.63373013 energy(sigma->0) = -846.54343566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.2907358E-02 (-0.7394220E-02)
number of electron 560.0000422 magnetization
augmentation part 41.6744847 magnetization
Broyden mixing:
rms(total) = 0.89492E-01 rms(broyden)= 0.88948E-01
rms(prec ) = 0.11054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0208
2.5702 1.4829 1.0611 0.9891 0.9891 0.4062 0.4062 0.2612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -78033.13385367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53115681
PAW double counting = 82794.77381405 -82398.30592113
entropy T*S EENTRO = 0.13715626
eigenvalues EBANDS = -5263.11251897
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49538107 eV
energy without entropy = -846.63253733 energy(sigma->0) = -846.54109982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.1014352E-01 (-0.5837207E-02)
number of electron 560.0000422 magnetization
augmentation part 41.6739417 magnetization
Broyden mixing:
rms(total) = 0.44805E-01 rms(broyden)= 0.44210E-01
rms(prec ) = 0.57842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0511
2.5695 2.0749 0.9279 0.9279 0.9468 0.9468 0.4072 0.4072 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -78039.36662708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58386984
PAW double counting = 82776.42261297 -82379.94446424
entropy T*S EENTRO = 0.13980041
eigenvalues EBANDS = -5256.93521503
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48523755 eV
energy without entropy = -846.62503796 energy(sigma->0) = -846.53183768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.1665165E-02 (-0.3490992E-02)
number of electron 560.0000421 magnetization
augmentation part 41.6743461 magnetization
Broyden mixing:
rms(total) = 0.44684E-01 rms(broyden)= 0.44360E-01
rms(prec ) = 0.56837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0376
2.5645 2.2492 0.8728 0.8728 0.9910 0.9910 0.8671 0.3703 0.3703 0.2270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -78054.63880784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68794353
PAW double counting = 82537.76162956 -82141.23172171
entropy T*S EENTRO = 0.14645228
eigenvalues EBANDS = -5241.82385377
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48357238 eV
energy without entropy = -846.63002466 energy(sigma->0) = -846.53238981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2214278E-02 (-0.9129896E-03)
number of electron 560.0000421 magnetization
augmentation part 41.6712563 magnetization
Broyden mixing:
rms(total) = 0.31237E-01 rms(broyden)= 0.31194E-01
rms(prec ) = 0.40234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0407
2.5364 2.5364 1.0622 1.0622 0.9931 0.9931 0.6310 0.6310 0.3843 0.3843
0.2338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -78062.64930956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73666376
PAW double counting = 82473.15865869 -82076.61015264
entropy T*S EENTRO = 0.14644177
eigenvalues EBANDS = -5233.87844571
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48135810 eV
energy without entropy = -846.62779988 energy(sigma->0) = -846.53017203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1890463E-03 (-0.5222462E-03)
number of electron 560.0000422 magnetization
augmentation part 41.6723036 magnetization
Broyden mixing:
rms(total) = 0.28777E-01 rms(broyden)= 0.28745E-01
rms(prec ) = 0.37609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0383
2.6582 2.3427 1.1708 1.1708 1.0441 1.0441 0.8029 0.8029 0.3778 0.3778
0.4360 0.2317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -78070.59671023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76741880
PAW double counting = 82419.40776150 -82022.83845257
entropy T*S EENTRO = 0.14729216
eigenvalues EBANDS = -5225.98364239
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48154715 eV
energy without entropy = -846.62883931 energy(sigma->0) = -846.53064454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3741
total energy-change (2. order) :-0.7273903E-03 (-0.6118053E-03)
number of electron 560.0000422 magnetization
augmentation part 41.6733611 magnetization
Broyden mixing:
rms(total) = 0.16963E-01 rms(broyden)= 0.16663E-01
rms(prec ) = 0.22593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0603
2.8101 2.5814 1.2163 1.2163 1.1100 1.1100 0.8903 0.8903 0.4828 0.4828
0.3807 0.3807 0.2317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -78078.06811945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78858037
PAW double counting = 82454.31333261 -82057.73773856
entropy T*S EENTRO = 0.14653020
eigenvalues EBANDS = -5218.53964529
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48227454 eV
energy without entropy = -846.62880474 energy(sigma->0) = -846.53111794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1908669E-02 (-0.2650439E-03)
number of electron 560.0000421 magnetization
augmentation part 41.6735068 magnetization
Broyden mixing:
rms(total) = 0.97410E-02 rms(broyden)= 0.96691E-02
rms(prec ) = 0.13661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0643
3.1351 2.5779 1.2983 1.2983 1.1709 1.1709 0.8199 0.8199 0.6918 0.3818
0.3818 0.4954 0.4269 0.2316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -78085.78060546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81783606
PAW double counting = 82428.07518127 -82031.49122093
entropy T*S EENTRO = 0.14917204
eigenvalues EBANDS = -5210.86933176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48418321 eV
energy without entropy = -846.63335525 energy(sigma->0) = -846.53390722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2174934E-02 (-0.1229096E-03)
number of electron 560.0000422 magnetization
augmentation part 41.6725514 magnetization
Broyden mixing:
rms(total) = 0.78605E-02 rms(broyden)= 0.78478E-02
rms(prec ) = 0.10478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1173
3.5620 2.6137 1.8652 1.1441 1.1441 1.1043 0.8943 0.8943 0.8346 0.8346
0.3830 0.3830 0.4351 0.4351 0.2316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -78091.35393860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84051122
PAW double counting = 82431.29447187 -82034.70869949
entropy T*S EENTRO = 0.14936752
eigenvalues EBANDS = -5205.32285624
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48635814 eV
energy without entropy = -846.63572566 energy(sigma->0) = -846.53614731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3440901E-02 (-0.7100481E-04)
number of electron 560.0000421 magnetization
augmentation part 41.6723496 magnetization
Broyden mixing:
rms(total) = 0.51349E-02 rms(broyden)= 0.50991E-02
rms(prec ) = 0.69564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2296
4.7766 2.6607 2.2861 1.2887 1.2887 1.0373 1.0373 0.9191 0.9191 0.7919
0.7919 0.3830 0.3830 0.4393 0.4393 0.2316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -78097.87396604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85544819
PAW double counting = 82464.39711790 -82067.81405789
entropy T*S EENTRO = 0.14989127
eigenvalues EBANDS = -5198.81901805
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48979904 eV
energy without entropy = -846.63969032 energy(sigma->0) = -846.53976280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2600766E-02 (-0.5116207E-04)
number of electron 560.0000421 magnetization
augmentation part 41.6714225 magnetization
Broyden mixing:
rms(total) = 0.39275E-02 rms(broyden)= 0.39128E-02
rms(prec ) = 0.45587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2382
5.3498 2.6714 2.2374 1.3379 1.3379 0.8768 0.8768 1.0119 1.0119 0.8250
0.8250 0.8102 0.3830 0.3830 0.4396 0.4396 0.2316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -78102.38391431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86979394
PAW double counting = 82480.87085097 -82084.29326687
entropy T*S EENTRO = 0.15038428
eigenvalues EBANDS = -5194.32103339
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49239981 eV
energy without entropy = -846.64278409 energy(sigma->0) = -846.54252790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) :-0.6267647E-03 (-0.2264122E-04)
number of electron 560.0000421 magnetization
augmentation part 41.6713181 magnetization
Broyden mixing:
rms(total) = 0.29249E-02 rms(broyden)= 0.29127E-02
rms(prec ) = 0.35074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2127
5.4269 2.6947 2.3521 1.2892 1.2892 1.0974 1.0573 0.8507 0.8507 0.9074
0.9074 0.6163 0.6163 0.2316 0.3830 0.3830 0.4376 0.4376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -78103.31684648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86966273
PAW double counting = 82479.09721738 -82082.52015662
entropy T*S EENTRO = 0.15046895
eigenvalues EBANDS = -5193.38815811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49302657 eV
energy without entropy = -846.64349552 energy(sigma->0) = -846.54318289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.2129998E-03 (-0.3826569E-05)
number of electron 560.0000421 magnetization
augmentation part 41.6713472 magnetization
Broyden mixing:
rms(total) = 0.20645E-02 rms(broyden)= 0.20633E-02
rms(prec ) = 0.24540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2574
5.8743 2.7840 2.4792 1.3774 1.2588 1.2588 1.0518 0.9085 0.9085 0.8992
0.8992 0.7778 0.7778 0.7597 0.3830 0.3830 0.4387 0.4387 0.2316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -78103.43021341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86763044
PAW double counting = 82482.25320835 -82085.67649091
entropy T*S EENTRO = 0.15027269
eigenvalues EBANDS = -5193.27243231
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49323957 eV
energy without entropy = -846.64351227 energy(sigma->0) = -846.54333047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) :-0.4962856E-03 (-0.4287074E-05)
number of electron 560.0000421 magnetization
augmentation part 41.6717228 magnetization
Broyden mixing:
rms(total) = 0.12945E-02 rms(broyden)= 0.12927E-02
rms(prec ) = 0.15575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
6.4707 2.7948 2.5803 1.4852 1.4852 1.1787 1.1787 0.9703 0.9703 0.8777
0.8777 0.8129 0.8129 0.8021 0.6497 0.3830 0.3830 0.4383 0.4383 0.2316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -78103.97106005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86537996
PAW double counting = 82485.53635268 -82088.96012797
entropy T*S EENTRO = 0.15011373
eigenvalues EBANDS = -5192.72917977
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49373586 eV
energy without entropy = -846.64384958 energy(sigma->0) = -846.54377377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2372898E-03 (-0.1654225E-05)
number of electron 560.0000421 magnetization
augmentation part 41.6716756 magnetization
Broyden mixing:
rms(total) = 0.75071E-03 rms(broyden)= 0.74809E-03
rms(prec ) = 0.97123E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3584
7.2144 3.0134 2.6378 2.2625 1.2184 1.2184 1.2770 1.0215 1.0215 1.0415
0.8404 0.8404 0.7963 0.7963 0.8525 0.5987 0.2316 0.3830 0.3830 0.4385
0.4385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -78104.22659427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86552250
PAW double counting = 82484.78540789 -82088.20936483
entropy T*S EENTRO = 0.15002975
eigenvalues EBANDS = -5192.47375977
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49397315 eV
energy without entropy = -846.64400290 energy(sigma->0) = -846.54398307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1680676E-03 (-0.1109645E-05)
number of electron 560.0000421 magnetization
augmentation part 41.6716386 magnetization
Broyden mixing:
rms(total) = 0.41974E-03 rms(broyden)= 0.41582E-03
rms(prec ) = 0.51290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3844
7.6214 3.1811 2.7357 2.4843 1.3404 1.3404 1.1685 1.1685 0.9831 0.9831
0.8640 0.8640 0.7852 0.7852 0.8303 0.8303 0.6159 0.2316 0.3830 0.3830
0.4384 0.4384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -78104.39590821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86557054
PAW double counting = 82482.99550133 -82086.41925382
entropy T*S EENTRO = 0.14999754
eigenvalues EBANDS = -5192.30483418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49414122 eV
energy without entropy = -846.64413876 energy(sigma->0) = -846.54414040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5117313E-04 (-0.4590563E-06)
number of electron 560.0000421 magnetization
augmentation part 41.6716430 magnetization
Broyden mixing:
rms(total) = 0.39085E-03 rms(broyden)= 0.38948E-03
rms(prec ) = 0.46310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3551
7.5975 3.2960 2.6123 2.4578 1.5351 1.2342 1.2342 1.0977 0.8721 0.8721
0.9537 0.9537 0.9045 0.9045 0.7718 0.7718 0.2316 0.3830 0.3830 0.4385
0.4385 0.6123 0.6123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -78104.41859511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86546719
PAW double counting = 82482.23289105 -82085.65636192
entropy T*S EENTRO = 0.14996625
eigenvalues EBANDS = -5192.28234541
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49419239 eV
energy without entropy = -846.64415863 energy(sigma->0) = -846.54418114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1328339E-04 (-0.1680837E-06)
number of electron 560.0000421 magnetization
augmentation part 41.6716522 magnetization
Broyden mixing:
rms(total) = 0.26034E-03 rms(broyden)= 0.25949E-03
rms(prec ) = 0.30102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4063
7.6846 3.5757 2.5421 2.2023 2.2023 1.4015 1.4015 1.2964 0.8866 0.8866
0.9512 0.9512 0.9643 0.9643 0.8822 0.8822 0.7908 0.7908 0.6204 0.2316
0.3830 0.3830 0.4384 0.4384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -78104.39863568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86523575
PAW double counting = 82482.46977666 -82085.89321634
entropy T*S EENTRO = 0.14993211
eigenvalues EBANDS = -5192.30208375
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49420567 eV
energy without entropy = -846.64413779 energy(sigma->0) = -846.54418304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.1961504E-04 (-0.1660624E-06)
number of electron 560.0000421 magnetization
augmentation part 41.6716529 magnetization
Broyden mixing:
rms(total) = 0.16569E-03 rms(broyden)= 0.16531E-03
rms(prec ) = 0.19226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4258
7.8916 4.1161 2.6054 2.6054 1.8192 1.8192 1.2520 1.2520 1.0481 1.0481
0.9522 0.9522 0.8520 0.8520 0.7984 0.7984 0.9082 0.7873 0.7873 0.2316
0.3830 0.3830 0.4384 0.4384 0.6242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -78104.39380291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86529074
PAW double counting = 82482.24609679 -82085.66947800
entropy T*S EENTRO = 0.14989991
eigenvalues EBANDS = -5192.30701739
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49422529 eV
energy without entropy = -846.64412520 energy(sigma->0) = -846.54419192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4718000E-05 (-0.7843228E-07)
number of electron 560.0000421 magnetization
augmentation part 41.6716529 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46094.89761458
-Hartree energ DENC = -78104.39871981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86543691
PAW double counting = 82482.01570338 -82085.43902990
entropy T*S EENTRO = 0.14988496
eigenvalues EBANDS = -5192.30229112
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49423001 eV
energy without entropy = -846.64411497 energy(sigma->0) = -846.54419166
--------------------------------------------------------------------------------------------------------
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 -90.0994 2 -90.1136 3 -90.1489 4 -89.9213 5 -89.9564
6 -90.1072 7 -90.2507 8 -90.0469 9 -90.0651 10 -89.6450
11 -89.9208 12 -90.2299 13 -90.1046 14 -90.0165 15 -90.2217
16 -90.0754 17 -90.9611 18 -89.9247 19 -90.1852 20 -90.0764
21 -90.2511 22 -90.0106 23 -89.9994 24 -90.5147 25 -89.9259
26 -90.3327 27 -90.0877 28 -91.0892 29 -90.6172 30 -90.4197
31 -90.2516 32 -75.4755 33 -76.0943 34 -75.9882 35 -76.0264
36 -76.4685 37 -75.9507 38 -75.9810 39 -75.6350 40 -75.9886
41 -76.1115 42 -76.0095 43 -75.7333 44 -75.9762 45 -76.2554
46 -75.9535 47 -76.4780 48 -75.4576 49 -75.9335 50 -75.9408
51 -75.8678 52 -76.4554 53 -76.0665 54 -75.9992 55 -76.1115
56 -75.9955 57 -76.0692 58 -76.0053 59 -76.1797 60 -75.9397
61 -75.9125 62 -76.3523 63 -75.4643 64 -76.2642 65 -75.9509
66 -76.7188 67 -76.5006 68 -76.2028 69 -75.9505 70 -76.3697
71 -76.0088 72 -76.1919 73 -76.0019 74 -76.3344 75 -76.0165
76 -76.5107 77 -76.0656 78 -76.1952 79 -75.4618 80 -75.8737
81 -75.9309 82 -76.3984 83 -76.5060 84 -75.9864 85 -75.9811
86 -76.6953 87 -76.0185 88 -76.3161 89 -76.0144 90 -76.2362
91 -75.9483 92 -75.9710 93 -75.9597 94 -75.8164 95 -76.2806
96 -76.2492 97 -76.1312 98 -76.1570 99 -75.7276 100 -75.7297
101 -76.0311 102 -38.9546 103 -40.6983 104 -38.9678 105 -40.6780
106 -38.9366 107 -40.7241 108 -38.9546 109 -40.7315 110 -40.2178
111 -40.2456 112 -40.4049 113 -40.0401 114 -39.8515 115 -40.0442
116 -40.2878 117 -39.9125
E-fermi : -2.3063 XC(G=0): -6.1305 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1997 2.00000
2 -21.6828 2.00000
3 -21.6313 2.00000
4 -21.5257 2.00000
5 -21.4933 2.00000
6 -21.3761 2.00000
7 -21.3706 2.00000
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194 -4.4132 2.00000
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196 -4.3901 2.00000
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198 -4.3366 2.00000
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201 -4.2441 2.00000
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206 -4.1250 2.00000
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215 -3.8873 2.00000
216 -3.8688 2.00000
217 -3.8538 2.00000
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219 -3.7877 2.00000
220 -3.7710 2.00000
221 -3.7595 2.00000
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225 -3.6591 2.00000
226 -3.6254 2.00000
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230 -3.5725 2.00000
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232 -3.5495 2.00000
233 -3.5349 2.00000
234 -3.4827 2.00000
235 -3.4740 2.00000
236 -3.4250 2.00000
237 -3.4169 2.00000
238 -3.4032 2.00000
239 -3.3832 2.00000
240 -3.3656 2.00000
241 -3.3610 2.00000
242 -3.3160 2.00000
243 -3.2957 2.00000
244 -3.2770 2.00000
245 -3.2475 2.00000
246 -3.2101 2.00000
247 -3.1839 2.00000
248 -3.1665 2.00000
249 -3.1569 2.00000
250 -3.1489 2.00000
251 -3.1221 2.00000
252 -3.1067 2.00000
253 -3.0805 2.00000
254 -3.0540 2.00000
255 -3.0303 2.00000
256 -3.0017 2.00001
257 -2.9926 2.00001
258 -2.9610 2.00004
259 -2.9587 2.00004
260 -2.9383 2.00007
261 -2.9371 2.00008
262 -2.8977 2.00024
263 -2.8811 2.00037
264 -2.8544 2.00074
265 -2.8484 2.00086
266 -2.7991 2.00272
267 -2.7504 2.00737
268 -2.7246 2.01177
269 -2.6958 2.01889
270 -2.6590 2.03173
271 -2.6543 2.03368
272 -2.5922 2.06130
273 -2.5494 2.07089
274 -2.5372 2.06925
275 -2.5003 2.04343
276 -2.4783 2.00769
277 -2.4593 1.96107
278 -2.4476 1.92417
279 -2.4086 1.75246
280 -2.3961 1.68182
281 2.6888 -0.00000
282 3.1135 0.00000
283 3.6549 0.00000
284 4.0494 0.00000
285 4.3700 0.00000
286 4.3917 0.00000
287 4.4936 0.00000
288 4.5817 0.00000
289 4.6682 0.00000
290 4.8463 0.00000
291 4.9685 0.00000
292 5.0600 0.00000
293 5.1042 0.00000
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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 57522.50554 57557.96686-68985.76357 15.89221 292.44268 -179.08205
Hartree 67639.05163 67313.26982-56847.89477 32.82382 287.29846 -68.06498
E(xc) -2611.19692 -2609.31560 -2610.85750 0.84372 -0.11539 -0.42116
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.4965941 -25.1166850 -41.8841644 7.2319964 -0.1796746 2.3512392
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
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-----------------------------------------------------------------------------------------------
-.927E+02 -.811E+02 0.487E+02 0.455E-12 0.270E-12 -.188E-11 0.927E+02 0.811E+02 -.487E+02 0.834E-03 -.131E-02 -.318E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.039019 0.029062 0.027922
3.58959 1.21708 7.20073 -0.059616 -0.049672 0.028946
2.95280 0.87600 14.27990 0.070127 -0.054483 -0.078945
0.92656 3.88259 3.51145 -0.024367 -0.002583 0.086240
0.85831 3.73111 10.84176 -0.238384 0.299442 -0.679090
3.37277 3.62283 5.36114 0.018794 0.009573 0.078778
3.32471 3.40872 12.58093 0.063419 0.027672 -0.059907
1.20356 6.15965 8.95365 -0.040394 -0.148179 0.106429
3.64701 6.09212 7.18926 0.036950 0.018869 0.115179
3.07251 5.81847 14.37460 0.033704 0.073661 0.143671
1.05408 8.74028 3.43899 0.016703 0.001205 0.095764
0.80825 8.54511 10.86511 0.197645 -0.047541 -0.043270
3.45220 8.50379 5.35799 -0.001858 -0.044082 0.099897
3.30794 8.20474 12.62054 0.181571 0.024156 -0.132801
6.03615 1.69686 9.06506 0.065184 -0.089260 -0.217502
8.42030 0.97298 7.22532 0.067467 0.002212 0.004923
7.89576 1.20645 14.46582 0.073736 0.017120 0.052909
5.76205 3.60490 3.48479 0.010709 0.020176 0.083195
5.79472 4.14746 10.80471 -0.196331 0.884542 -0.282196
8.20043 3.39586 5.38124 0.032919 -0.003895 0.100282
8.11306 3.44750 12.56097 0.059250 0.082508 0.038439
6.10805 6.62384 9.02796 -0.059025 -0.067843 0.122451
8.48264 5.90085 7.15209 -0.014317 0.033270 0.094392
7.92598 6.41773 15.31619 -0.077845 0.088382 0.073484
5.83325 8.48218 3.46283 -0.001630 0.013603 0.090254
5.69748 9.02149 10.85720 0.352693 -0.683259 0.573426
8.29882 8.29484 5.30974 0.010603 -0.016635 0.130257
8.13260 8.33852 12.78190 0.065915 0.145051 -0.061753
9.38857 3.79228 15.24661 0.010550 -0.036260 -0.040030
5.26981 2.17348 15.29783 -0.018933 -0.065333 -0.083557
5.92903 4.82512 16.88401 0.135253 0.035531 0.148683
0.64439 0.17696 2.42622 -0.011168 -0.009154 -0.033586
0.74100 0.30869 10.27768 -0.116294 0.015170 -0.095628
2.88448 2.37469 6.29324 -0.005688 0.042274 -0.023268
2.96421 1.83810 12.94869 -0.000866 -0.038189 0.020868
1.45151 2.64674 2.52576 0.005876 0.007262 -0.042455
1.46876 2.72366 9.72716 -0.026907 -0.088336 -0.044022
4.02164 4.79926 6.28100 0.008277 -0.112359 -0.062544
3.43863 4.30677 13.93469 -0.001184 -0.038208 0.065216
4.47974 3.03892 4.31776 0.057342 -0.021708 -0.053259
4.31661 3.68215 11.26569 -0.508119 -0.683150 1.299366
2.11706 4.27240 4.55941 -0.073395 0.018616 -0.056985
1.87592 3.95927 12.04774 -0.009841 -0.007494 0.005903
2.55190 0.71329 8.35220 0.037679 0.000979 -0.027427
1.46365 0.72078 14.92552 0.007404 0.005107 0.012013
0.08341 1.43866 7.87971 -0.019823 0.026781 -0.040425
8.73675 2.25850 15.42186 -0.050695 0.027974 -0.021222
0.44175 5.09899 2.57529 0.004301 -0.002410 -0.019993
0.63773 5.16482 10.10864 -0.232826 0.115498 -0.335691
2.95125 7.26048 6.28911 -0.024931 0.084843 -0.071486
3.62284 6.70897 13.11999 -0.047223 -0.041459 -0.013056
1.56248 7.45987 2.50371 0.001868 -0.013101 -0.034783
1.35048 7.61258 9.66019 -0.026472 0.093492 0.069135
4.05657 9.69745 6.29069 0.016611 -0.063428 -0.045655
3.63785 9.20828 13.85739 -0.042546 0.057598 0.097688
4.59099 7.91576 4.35308 0.063628 0.008189 -0.046840
4.23281 8.50859 11.33557 0.345054 0.243907 -0.428548
2.22236 9.13945 4.50719 -0.070756 0.020818 -0.059058
1.76470 8.45765 12.18096 -0.138422 0.067064 -0.046295
2.64685 5.65476 8.40204 0.019174 0.021313 -0.054697
0.22681 6.28753 7.66557 0.008007 0.045503 -0.053515
9.02702 5.28873 15.89225 0.111815 -0.027029 0.003587
5.38392 9.65427 2.45359 0.028604 -0.018971 -0.029816
5.55520 0.81078 10.34841 0.088041 -0.040514 0.245837
7.91224 1.92803 6.01403 -0.023731 0.065357 -0.030904
7.60945 1.96115 13.03400 -0.044114 -0.025351 0.011775
6.28554 2.33641 2.54176 -0.006834 -0.006071 -0.034387
6.36658 3.19261 9.61539 0.063758 -0.049907 0.197504
8.51294 4.36385 6.64820 -0.005724 -0.108699 -0.090120
8.93115 4.18983 13.73174 -0.046720 0.000222 -0.004010
9.44878 3.23774 4.36018 0.093980 -0.016634 -0.078614
9.16950 3.21020 11.41731 1.120776 -0.313774 -1.768744
6.92645 3.97821 4.56292 -0.071790 0.021841 -0.052836
6.82881 4.26216 12.05727 -0.015106 0.006382 -0.010105
7.34095 0.97883 8.43504 -0.098366 0.031948 0.063516
6.48624 1.02555 15.29951 0.037895 -0.088222 -0.005600
4.89956 1.84076 7.92183 0.037342 0.015528 0.051617
3.82729 1.46449 15.53639 -0.094344 -0.009125 -0.004310
5.34721 4.79373 2.48188 0.013995 0.009089 -0.048362
5.67529 5.67096 10.26805 -0.186344 0.023729 -0.318899
7.99725 6.80777 5.89551 -0.018504 0.075681 -0.070765
8.02300 7.00762 13.76197 0.034002 -0.041539 -0.041897
6.32564 7.19929 2.52386 0.009441 0.001400 -0.031582
6.26555 8.12359 9.63228 -0.010807 0.117561 -0.056409
8.61515 9.23336 6.60173 0.006217 -0.075298 -0.063362
8.58522 9.53900 13.92956 0.016288 -0.030613 -0.019669
9.54610 8.16156 4.28925 0.094621 -0.005345 -0.075037
9.07397 8.10290 11.39116 -0.986669 0.223109 2.073768
7.02883 8.89158 4.49465 -0.086204 0.052795 -0.078439
6.70309 8.84973 12.17134 -0.071158 0.007992 -0.059175
7.51065 6.08997 8.43386 0.004298 -0.017194 -0.033479
6.49890 5.66212 15.57157 -0.067001 -0.034698 0.096090
5.01577 6.66898 7.83504 -0.034991 0.014053 -0.085327
3.91716 5.99608 15.75700 -0.190993 0.241663 0.280776
5.40536 3.35776 16.37425 0.027596 0.170121 0.132435
5.27877 2.70127 13.73225 -0.013632 0.009916 -0.018236
8.13158 7.64332 16.39356 0.014299 -0.012788 -0.009646
1.17374 3.58049 15.74895 0.001655 0.049246 0.009285
1.53254 6.32499 14.59153 -0.007651 -0.004050 -0.048131
7.18905 4.40302 17.89181 0.030491 0.040986 -0.052144
4.90652 5.63465 17.93061 0.160584 -0.171720 -0.227346
0.95210 1.12076 2.52247 -0.001102 -0.003853 0.005206
1.89314 2.93082 1.70904 0.006624 -0.012196 0.018609
0.88183 5.99330 2.57623 -0.000670 -0.007715 0.010594
1.99364 7.70856 1.66965 0.000913 -0.009816 0.034097
5.71907 0.84666 2.54068 0.000852 -0.013170 -0.012524
6.66177 2.60193 1.68657 0.001422 -0.006399 0.023493
5.72170 5.71592 2.54705 0.005217 -0.006545 0.007982
6.71525 7.45201 1.67072 0.007515 -0.012701 0.030400
5.96452 2.25205 13.18641 -0.026943 0.047679 0.024211
0.78894 0.16222 14.49342 -0.054397 -0.015376 -0.010437
7.50928 8.38654 16.31132 0.049894 0.013879 0.037292
1.43044 2.63549 15.77803 0.010736 0.000084 0.005041
1.06012 6.01739 15.38860 -0.027065 0.011621 -0.021011
7.90562 5.05441 17.97706 0.031711 -0.055394 -0.024167
5.23865 5.57428 18.84060 0.072564 -0.058156 0.086705
3.60214 6.49233 16.53909 0.108178 -0.233426 -0.410547
-----------------------------------------------------------------------------------
total drift: 0.040092 -0.019831 0.072790
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4942300055 eV
energy without entropy= -846.6441149657 energy(sigma->0) = -846.54419166
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.984 0.501 2.115
4 0.627 0.982 0.504 2.113
5 0.624 0.997 0.531 2.152
6 0.619 0.975 0.509 2.103
7 0.608 0.933 0.477 2.017
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.993 0.507 2.131
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.974 0.508 2.102
14 0.628 1.003 0.531 2.162
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.936 0.461 2.015
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.598 0.884 0.426 1.907
29 0.622 0.953 0.471 2.046
30 0.625 0.974 0.495 2.094
31 0.615 0.929 0.454 1.998
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.002 0.006 4.246
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 3.004 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.220
46 1.230 3.006 0.005 4.241
47 1.237 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.992 0.006 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.985 0.007 4.233
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.998 0.005 4.237
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.954 0.006 4.201
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.955 0.007 4.201
77 1.231 3.006 0.005 4.241
78 1.242 2.974 0.007 4.224
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.965 0.004 4.198
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.947 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.953 0.005 4.196
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.970 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.240 2.978 0.009 4.227
95 1.228 3.002 0.004 4.234
96 1.246 2.977 0.011 4.234
97 1.244 2.952 0.011 4.207
98 1.246 2.957 0.011 4.214
99 1.244 2.961 0.010 4.216
100 1.245 2.948 0.011 4.204
101 1.248 2.941 0.011 4.201
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.153 0.006 0.000 0.159
116 0.155 0.006 0.000 0.161
117 0.148 0.006 0.000 0.154
--------------------------------------------------
tot 108.13 239.30 16.11 363.53
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1122.285
User time (sec): 911.440
System time (sec): 210.845
Elapsed time (sec): 1122.823
Maximum memory used (kb): 948340.
Average memory used (kb): N/A
Minor page faults: 343736
Major page faults: 0
Voluntary context switches: 25542