iterations/neb0_image06_iter2_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 2025.06.30 19:49:45
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 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.348 0.537- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.322 0.595 0.615- 39 1.62 99 1.63 51 1.64 94 1.64
11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.085 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.840 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.835 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.656 0.652- 92 1.62 97 1.64 82 1.66 62 1.67
25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.545 0.216 0.651- 95 1.61 78 1.62 96 1.64 76 1.67
31 0.608 0.492 0.711- 100 1.47 95 1.58 92 1.61
32 0.068 0.017 0.103- 102 1.00 11 1.61
33 0.078 0.031 0.439- 12 1.62 1 1.63
34 0.298 0.243 0.268- 2 1.63 6 1.63
35 0.304 0.188 0.553- 3 1.64 7 1.65
36 0.151 0.271 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.356 0.439 0.595- 10 1.62 7 1.64
40 0.462 0.311 0.184- 6 1.63 18 1.63
41 0.445 0.377 0.481- 19 1.62 7 1.67
42 0.219 0.437 0.194- 6 1.63 4 1.63
43 0.195 0.406 0.514- 5 1.60 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.68
48 0.047 0.522 0.110- 104 1.00 4 1.61
49 0.067 0.529 0.431- 5 1.63 8 1.63
50 0.305 0.744 0.268- 9 1.63 13 1.63
51 0.376 0.688 0.562- 14 1.61 10 1.64
52 0.162 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.780 0.412- 12 1.62 8 1.62
54 0.418 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.944 0.592- 3 1.62 14 1.63
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.61 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.183 0.866 0.520- 14 1.63 12 1.63
60 0.273 0.579 0.358- 8 1.63 9 1.63
61 0.025 0.644 0.327- 23 1.62 8 1.62
62 0.928 0.542 0.678- 29 1.67 24 1.67
63 0.554 0.990 0.105- 106 1.00 25 1.61
64 0.572 0.082 0.442- 26 1.62 15 1.63
65 0.814 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.200 0.556- 21 1.64 17 1.64
67 0.647 0.239 0.108- 107 0.97 18 1.67
68 0.655 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.919 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.943 0.328 0.487- 21 1.57 5 1.63
73 0.713 0.407 0.195- 20 1.62 18 1.63
74 0.702 0.436 0.515- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.67
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.150 0.663- 30 1.62 3 1.64
79 0.551 0.491 0.106- 108 1.00 18 1.61
80 0.584 0.581 0.438- 19 1.62 22 1.62
81 0.823 0.698 0.252- 23 1.62 27 1.63
82 0.831 0.718 0.586- 28 1.65 24 1.66
83 0.651 0.738 0.108- 109 0.97 25 1.66
84 0.645 0.833 0.411- 26 1.62 22 1.62
85 0.886 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.68
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.908 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.673 0.573 0.658- 31 1.61 24 1.62
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.404 0.607 0.676- 10 1.64
95 0.569 0.338 0.697- 31 1.58 30 1.61
96 0.543 0.272 0.585- 110 0.98 30 1.64
97 0.830 0.780 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.164 0.647 0.625- 114 0.97 10 1.63
100 0.705 0.476 0.758- 115 0.88 31 1.47
101 0.464 0.622 0.782- 116 0.83
102 0.100 0.114 0.108- 32 1.00
103 0.196 0.300 0.073- 36 0.97
104 0.092 0.614 0.110- 48 1.00
105 0.206 0.790 0.071- 52 0.97
106 0.589 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.589 0.586 0.109- 79 1.00
109 0.691 0.764 0.071- 83 0.97
110 0.614 0.230 0.561- 96 0.98
111 0.082 0.016 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.147 0.269 0.674- 98 0.98
114 0.115 0.614 0.658- 99 0.97
115 0.784 0.511 0.768- 100 0.88
116 0.514 0.590 0.807- 101 0.83
117 0.355 0.698 0.725-
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)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.303754080 0.088847060 0.609148630
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342433100 0.348208020 0.536735530
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.321595320 0.594589760 0.615222260
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342191470 0.840240230 0.538832740
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.813292790 0.121490200 0.616617210
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834772530 0.353224620 0.536076290
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.816303210 0.656385100 0.651804230
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837644260 0.855804840 0.544924150
0.964511670 0.387559750 0.650862880
0.544739660 0.216308290 0.651338630
0.607583590 0.491733050 0.710636900
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.303882480 0.187601580 0.552570580
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.355969540 0.439285960 0.595155110
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.194607780 0.406370180 0.514022630
0.263719420 0.072158670 0.356370560
0.151498310 0.072741620 0.637216080
0.010392970 0.146599630 0.336202620
0.896611870 0.230243670 0.657903500
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.376211160 0.687935860 0.561773280
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374003500 0.943716570 0.591764290
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183459720 0.865835690 0.519677560
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.927940370 0.541709910 0.677782010
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.782773430 0.200342400 0.555930000
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.918522220 0.428887950 0.586171050
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.702457940 0.436229370 0.514601160
0.755190000 0.099409530 0.359906590
0.667937470 0.097002290 0.651077670
0.504645980 0.187864810 0.338000330
0.394499850 0.149644850 0.662684030
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.830507090 0.718394900 0.586148900
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.886042820 0.978068730 0.593480910
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689917560 0.907506890 0.519322880
0.772605710 0.623934630 0.359856240
0.672532370 0.573364560 0.657572900
0.516571310 0.683355240 0.334295690
0.403937070 0.606867450 0.675994000
0.569387970 0.337737770 0.696775040
0.542761340 0.271560600 0.585009270
0.829734920 0.780073080 0.698823190
0.120883980 0.365730860 0.672818020
0.164293440 0.647459090 0.624824010
0.705057850 0.475572250 0.757773290
0.463790520 0.621791240 0.781693270
0.099541930 0.113974870 0.107530950
0.196114970 0.299730350 0.072810360
0.092330130 0.614014030 0.109825910
0.206428920 0.790040500 0.071129010
0.588746660 0.085845650 0.108308260
0.685490120 0.265978660 0.071851230
0.589016970 0.585547950 0.108580270
0.690978830 0.763712720 0.071174540
0.614214500 0.229668690 0.561186520
0.081618150 0.015794340 0.618870240
0.768609620 0.858326360 0.694944790
0.147450010 0.268825990 0.674093520
0.115311290 0.614298670 0.658310900
0.784440310 0.511196990 0.768169360
0.514319000 0.589598060 0.807126820
0.354909640 0.698490400 0.724521040
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)
0.12454183 0.12996141 0.38608484
0.37021098 0.12385996 0.30722058
0.30375408 0.08884706 0.60914863
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34243310 0.34820802 0.53673553
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32159532 0.59458976 0.61522226
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34219147 0.84024023 0.53883274
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81329279 0.12149020 0.61661721
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83477253 0.35322462 0.53607629
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81630321 0.65638510 0.65180423
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83764426 0.85580484 0.54492415
0.96451167 0.38755975 0.65086288
0.54473966 0.21630829 0.65133863
0.60758359 0.49173305 0.71063690
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30388248 0.18760158 0.55257058
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35596954 0.43928596 0.59515511
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19460778 0.40637018 0.51402263
0.26371942 0.07215867 0.35637056
0.15149831 0.07274162 0.63721608
0.01039297 0.14659963 0.33620262
0.89661187 0.23024367 0.65790350
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37621116 0.68793586 0.56177328
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37400350 0.94371657 0.59176429
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18345972 0.86583569 0.51967756
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.92794037 0.54170991 0.67778201
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78277343 0.20034240 0.55593000
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91852222 0.42888795 0.58617105
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70245794 0.43622937 0.51460116
0.75519000 0.09940953 0.35990659
0.66793747 0.09700229 0.65107767
0.50464598 0.18786481 0.33800033
0.39449985 0.14964485 0.66268403
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.83050709 0.71839490 0.58614890
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88604282 0.97806873 0.59348091
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68991756 0.90750689 0.51932288
0.77260571 0.62393463 0.35985624
0.67253237 0.57336456 0.65757290
0.51657131 0.68335524 0.33429569
0.40393707 0.60686745 0.67599400
0.56938797 0.33773777 0.69677504
0.54276134 0.27156060 0.58500927
0.82973492 0.78007308 0.69882319
0.12088398 0.36573086 0.67281802
0.16429344 0.64745909 0.62482401
0.70505785 0.47557225 0.75777329
0.46379052 0.62179124 0.78169327
0.09954193 0.11397487 0.10753095
0.19611497 0.29973035 0.07281036
0.09233013 0.61401403 0.10982591
0.20642892 0.79004050 0.07112901
0.58874666 0.08584565 0.10830826
0.68549012 0.26597866 0.07185123
0.58901697 0.58554795 0.10858027
0.69097883 0.76371272 0.07117454
0.61421450 0.22966869 0.56118652
0.08161815 0.01579434 0.61887024
0.76860962 0.85832636 0.69494479
0.14745001 0.26882599 0.67409352
0.11531129 0.61429867 0.65831090
0.78444031 0.51119699 0.76816936
0.51431900 0.58959806 0.80712682
0.35490964 0.69849040 0.72452104
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95987696 0.86575418 14.27093918
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33677770 3.39305037 12.57446824
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13372771 5.79387289 14.41323024
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.33442318 8.18756968 12.62360101
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.92498520 1.18383939 14.44591068
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13429066 3.44193373 12.55902378
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.95431970 6.39602646 15.27026092
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.16227372 8.33923622 12.76630861
9.39851036 3.77650622 15.24820728
5.30811756 2.10777720 15.25935300
5.92048893 4.79160419 16.64857389
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.96112813 1.82804983 12.94544673
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.46868111 4.28054297 13.94310347
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.89632048 3.95980107 12.04235769
2.56976642 0.70313717 8.34893544
1.47624801 0.70881762 14.92849441
0.10127243 1.42851371 7.87644740
8.73687298 2.24356800 15.41315267
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.66592193 6.70346716 13.16104464
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.64440979 9.19587625 13.86366442
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.78769022 8.43698003 12.17483958
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
9.04214791 5.27859471 15.87886004
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.62759479 1.95220046 13.02415014
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.95037444 4.17922143 13.73262778
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.84497495 4.25075857 12.05591130
7.35881302 0.96867827 8.43177642
6.50859645 0.94522135 15.25323931
4.91743192 1.83061483 7.91856357
3.84413278 1.45818730 15.52514940
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.09272685 7.00026979 13.73210886
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.63388477 9.53061469 13.90388085
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72277748 8.84303754 12.16653025
7.52851727 6.07981869 8.43059684
6.55337062 5.58704775 15.40540748
5.03363615 6.65883213 7.83177245
3.93609207 5.91351063 15.83697111
5.54829858 3.29102491 16.32382267
5.28884018 2.64617339 13.70540997
8.08520258 7.60128171 16.37180607
1.17793218 3.56379853 15.76256527
1.60092785 6.30904856 14.63817696
6.87030931 4.63412819 17.75287015
4.51932324 6.05893282 18.31325979
0.96996842 1.11060761 2.51920069
1.91100702 2.92066844 1.70577781
0.89969433 5.98314919 2.57296628
2.01150945 7.69840744 1.66638768
5.73693585 0.83650748 2.53741126
6.67963509 2.59178118 1.68330762
5.73956984 5.70576660 2.54378382
6.73311883 7.44186113 1.66745435
5.98510264 2.23796521 13.14729821
0.79531337 0.15390510 14.49869394
7.48957809 8.36380672 16.28094416
1.43680008 2.61952647 15.79244728
1.12363011 5.98592282 15.42269711
7.64383740 4.98126705 17.99642595
5.01168892 5.74523217 18.90910886
3.45835310 6.80631397 16.97384708
--------------------------------------------------------------------------------------------------------
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 426131. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12065. 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 1342
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) : 0.4236614E+04 (-0.2386776E+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 = 46059.37309665
-Hartree energ DENC = -76158.08622276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.55841063
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01615924
eigenvalues EBANDS = -1937.30687983
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.61448034 eV
energy without entropy = 4236.59832110 energy(sigma->0) = 4236.60909393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3369
total energy-change (2. order) :-0.4658618E+04 (-0.4558199E+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 = 46059.37309665
-Hartree energ DENC = -76158.08622276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.55841063
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02342431
eigenvalues EBANDS = -6595.93168492
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.00305968 eV
energy without entropy = -422.02648399 energy(sigma->0) = -422.01086778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5163981E+03 (-0.5139983E+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 = 46059.37309665
-Hartree energ DENC = -76158.08622276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.55841063
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01789427
eigenvalues EBANDS = -7112.32429677
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -938.40120157 eV
energy without entropy = -938.41909584 energy(sigma->0) = -938.40716633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1236055E+02 (-0.1231613E+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 = 46059.37309665
-Hartree energ DENC = -76158.08622276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.55841063
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01766914
eigenvalues EBANDS = -7124.68461792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -950.76174785 eV
energy without entropy = -950.77941699 energy(sigma->0) = -950.76763757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4015329E+00 (-0.4010427E+00)
number of electron 560.0000308 magnetization
augmentation part 51.9858652 magnetization
Broyden mixing:
rms(total) = 0.81884E+01 rms(broyden)= 0.81828E+01
rms(prec ) = 0.85044E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.37309665
-Hartree energ DENC = -76158.08622276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.55841063
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01754728
eigenvalues EBANDS = -7125.08602894
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.16328073 eV
energy without entropy = -951.18082801 energy(sigma->0) = -951.16912982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1101515E+03 (-0.4770053E+02)
number of electron 560.0000271 magnetization
augmentation part 42.2197421 magnetization
Broyden mixing:
rms(total) = 0.37970E+01 rms(broyden)= 0.37947E+01
rms(prec ) = 0.38303E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1279
1.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.37309665
-Hartree energ DENC = -77478.15967579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.97745729
PAW double counting = 46040.95681760 -45644.53861101
entropy T*S EENTRO = 0.01159666
eigenvalues EBANDS = -5755.34966520
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.01181281 eV
energy without entropy = -841.02340946 energy(sigma->0) = -841.01567836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.5972707E+00 (-0.1496839E+01)
number of electron 560.0000270 magnetization
augmentation part 41.5994804 magnetization
Broyden mixing:
rms(total) = 0.14721E+01 rms(broyden)= 0.14719E+01
rms(prec ) = 0.15006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
1.2716 1.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.37309665
-Hartree energ DENC = -77684.65094766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.64707244
PAW double counting = 65729.34855556 -65332.55067914
entropy T*S EENTRO = 0.01159634
eigenvalues EBANDS = -5559.31040731
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.41454212 eV
energy without entropy = -840.42613846 energy(sigma->0) = -840.41840757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3742918E+00 (-0.1001638E+00)
number of electron 560.0000271 magnetization
augmentation part 41.7654434 magnetization
Broyden mixing:
rms(total) = 0.60547E+00 rms(broyden)= 0.60545E+00
rms(prec ) = 0.62300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5478
1.0823 1.0823 2.4786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.37309665
-Hartree energ DENC = -77788.01905348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.78551812
PAW double counting = 75953.40210780 -75556.76433417
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5459.54635211
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.04025033 eV
energy without entropy = -840.05184619 energy(sigma->0) = -840.04411562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.5492384E-01 (-0.4323386E-01)
number of electron 560.0000271 magnetization
augmentation part 41.7203695 magnetization
Broyden mixing:
rms(total) = 0.89645E-01 rms(broyden)= 0.89598E-01
rms(prec ) = 0.10176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.5133 1.3076 1.0296 1.0296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.37309665
-Hartree energ DENC = -77911.68001893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.34232682
PAW double counting = 83768.13283836 -83371.99586678
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5340.88646945
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.98532649 eV
energy without entropy = -839.99692233 energy(sigma->0) = -839.98919177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.9209118E-03 (-0.7245987E-02)
number of electron 560.0000271 magnetization
augmentation part 41.6722552 magnetization
Broyden mixing:
rms(total) = 0.60378E-01 rms(broyden)= 0.60347E-01
rms(prec ) = 0.70416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3869
2.5478 1.6244 1.0199 1.0199 0.7223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.37309665
-Hartree energ DENC = -77937.33641530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.01250280
PAW double counting = 83483.51712118 -83087.37599718
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5315.90348057
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.98440558 eV
energy without entropy = -839.99600142 energy(sigma->0) = -839.98827086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.3274427E-02 (-0.8988424E-03)
number of electron 560.0000271 magnetization
augmentation part 41.6822120 magnetization
Broyden mixing:
rms(total) = 0.32858E-01 rms(broyden)= 0.32853E-01
rms(prec ) = 0.43504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4478
2.5520 2.1468 1.0164 1.0164 0.9776 0.9776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.37309665
-Hartree energ DENC = -77951.68338651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17278984
PAW double counting = 83258.56874458 -82862.33770432
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5301.80343824
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.98113115 eV
energy without entropy = -839.99272699 energy(sigma->0) = -839.98499643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.2825820E-02 (-0.6455994E-03)
number of electron 560.0000271 magnetization
augmentation part 41.6818035 magnetization
Broyden mixing:
rms(total) = 0.12787E-01 rms(broyden)= 0.12776E-01
rms(prec ) = 0.23748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4870
2.8439 2.5354 1.1209 1.1209 0.8187 0.9847 0.9847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.37309665
-Hartree energ DENC = -77969.62338616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32651625
PAW double counting = 82976.12253956 -82579.82552517
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.08031330
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.97830533 eV
energy without entropy = -839.98990117 energy(sigma->0) = -839.98217061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.7399861E-03 (-0.4030145E-03)
number of electron 560.0000271 magnetization
augmentation part 41.6855409 magnetization
Broyden mixing:
rms(total) = 0.12310E-01 rms(broyden)= 0.12303E-01
rms(prec ) = 0.18155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4876
3.0895 2.5160 1.3209 1.0773 1.0773 1.1042 0.9594 0.7564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.37309665
-Hartree energ DENC = -77984.52275547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40608850
PAW double counting = 82846.48621189 -82450.14138046
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5269.30907326
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.97904532 eV
energy without entropy = -839.99064116 energy(sigma->0) = -839.98291060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3575194E-02 (-0.2864901E-03)
number of electron 560.0000271 magnetization
augmentation part 41.6860560 magnetization
Broyden mixing:
rms(total) = 0.83281E-02 rms(broyden)= 0.83191E-02
rms(prec ) = 0.12005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5020
3.1260 2.5794 1.8799 0.9880 0.9880 1.0818 1.0818 1.0334 0.7599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.37309665
-Hartree energ DENC = -77995.35196695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44974246
PAW double counting = 82898.80128304 -82502.45264587
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5258.53089668
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.98262051 eV
energy without entropy = -839.99421636 energy(sigma->0) = -839.98648579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4084067E-02 (-0.6883994E-04)
number of electron 560.0000271 magnetization
augmentation part 41.6831330 magnetization
Broyden mixing:
rms(total) = 0.42385E-02 rms(broyden)= 0.42354E-02
rms(prec ) = 0.66843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6702
4.6432 2.6581 2.4232 1.1087 1.1087 1.0612 1.0612 0.9814 0.9069 0.7490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.37309665
-Hartree energ DENC = -78003.32225028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47495164
PAW double counting = 82953.43166177 -82557.09418457
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5250.57874663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.98670458 eV
energy without entropy = -839.99830042 energy(sigma->0) = -839.99056986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.2977021E-02 (-0.6110402E-04)
number of electron 560.0000271 magnetization
augmentation part 41.6827177 magnetization
Broyden mixing:
rms(total) = 0.28778E-02 rms(broyden)= 0.28749E-02
rms(prec ) = 0.38933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7541
5.6100 2.8193 2.4729 1.1035 1.1035 1.3277 1.0441 1.0441 1.1358 0.8975
0.7363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.37309665
-Hartree energ DENC = -78009.92184572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49222188
PAW double counting = 82976.97131659 -82580.63320581
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5244.00003203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.98968160 eV
energy without entropy = -840.00127744 energy(sigma->0) = -839.99354688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1628978E-02 (-0.1886389E-04)
number of electron 560.0000271 magnetization
augmentation part 41.6827032 magnetization
Broyden mixing:
rms(total) = 0.22148E-02 rms(broyden)= 0.22135E-02
rms(prec ) = 0.27131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7076
5.8948 2.8247 2.4412 1.7985 1.0991 1.0991 1.0331 1.0331 1.0446 0.9553
0.7409 0.5271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.37309665
-Hartree energ DENC = -78011.77359473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48770815
PAW double counting = 82977.58729703 -82581.25127530
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5242.14330921
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.99131057 eV
energy without entropy = -840.00290642 energy(sigma->0) = -839.99517586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.7162376E-03 (-0.4587839E-05)
number of electron 560.0000271 magnetization
augmentation part 41.6827907 magnetization
Broyden mixing:
rms(total) = 0.13933E-02 rms(broyden)= 0.13926E-02
rms(prec ) = 0.17500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7497
6.3583 2.9240 2.5332 1.7477 0.9951 0.9951 1.2221 1.2221 1.1807 0.9705
0.9705 0.8886 0.7379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.37309665
-Hartree energ DENC = -78012.35936404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48593471
PAW double counting = 82967.41199003 -82571.07486932
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5241.55758169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.99202681 eV
energy without entropy = -840.00362266 energy(sigma->0) = -839.99589210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.4822931E-03 (-0.2662830E-05)
number of electron 560.0000271 magnetization
augmentation part 41.6830567 magnetization
Broyden mixing:
rms(total) = 0.63552E-03 rms(broyden)= 0.63480E-03
rms(prec ) = 0.87831E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8613
7.3835 3.5781 2.6289 2.4030 1.3954 1.0593 1.0593 1.0008 1.0008 1.0473
1.0473 0.7429 0.8562 0.8562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.37309665
-Hartree energ DENC = -78012.79887593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48427013
PAW double counting = 82969.71566551 -82573.37801811
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5241.11741420
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.99250911 eV
energy without entropy = -840.00410495 energy(sigma->0) = -839.99637439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) :-0.2521155E-03 (-0.1634116E-05)
number of electron 560.0000271 magnetization
augmentation part 41.6830620 magnetization
Broyden mixing:
rms(total) = 0.46790E-03 rms(broyden)= 0.46756E-03
rms(prec ) = 0.55597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8557
7.6147 3.6715 2.7153 2.4519 1.4900 1.2040 1.2040 1.0157 1.0157 1.0155
1.0155 0.9452 0.9452 0.7846 0.7470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.37309665
-Hartree energ DENC = -78013.09545266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48408911
PAW double counting = 82966.23013275 -82569.89212726
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5240.82126665
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.99276122 eV
energy without entropy = -840.00435707 energy(sigma->0) = -839.99662650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.4578943E-04 (-0.1081934E-05)
number of electron 560.0000271 magnetization
augmentation part 41.6830361 magnetization
Broyden mixing:
rms(total) = 0.54411E-03 rms(broyden)= 0.54395E-03
rms(prec ) = 0.58382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8077
7.6843 3.8885 2.7579 2.4638 1.6274 1.1873 1.1873 1.0212 1.0212 1.0257
1.0257 0.9456 0.9456 0.7362 0.7024 0.7024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.37309665
-Hartree energ DENC = -78013.13644284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48529017
PAW double counting = 82965.97037070 -82569.63179498
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5240.78209355
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.99280701 eV
energy without entropy = -840.00440286 energy(sigma->0) = -839.99667229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1914461E-04 (-0.2361882E-06)
number of electron 560.0000271 magnetization
augmentation part 41.6830408 magnetization
Broyden mixing:
rms(total) = 0.38308E-03 rms(broyden)= 0.38305E-03
rms(prec ) = 0.41028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8624
7.8594 4.2727 2.9181 2.4607 2.0517 1.1441 1.1441 1.0173 1.0173 1.2483
1.1136 1.1136 0.9312 0.9312 0.8988 0.7522 0.7869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.37309665
-Hartree energ DENC = -78013.13938159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48546911
PAW double counting = 82966.14413277 -82569.80529632
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5240.77961362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.99282615 eV
energy without entropy = -840.00442200 energy(sigma->0) = -839.99669144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1182808E-04 (-0.2277972E-06)
number of electron 560.0000271 magnetization
augmentation part 41.6830042 magnetization
Broyden mixing:
rms(total) = 0.17030E-03 rms(broyden)= 0.17015E-03
rms(prec ) = 0.18661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8441
7.7713 4.5966 2.9488 2.5084 2.2410 1.5061 1.0964 1.0964 1.0242 1.0242
1.0917 1.0917 0.9999 0.9999 0.9187 0.7392 0.7700 0.7700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.37309665
-Hartree energ DENC = -78013.15789670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48634916
PAW double counting = 82966.78693066 -82570.44795929
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5240.76212530
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.99283798 eV
energy without entropy = -840.00443383 energy(sigma->0) = -839.99670327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2173583E-05 (-0.5196082E-07)
number of electron 560.0000271 magnetization
augmentation part 41.6830042 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46059.37309665
-Hartree energ DENC = -78013.16351060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48643392
PAW double counting = 82966.84228153 -82570.50339372
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5240.75651478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.99284016 eV
energy without entropy = -840.00443601 energy(sigma->0) = -839.99670544
--------------------------------------------------------------------------------------------------------
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 -90.2533 2 -90.2732 3 -90.1727 4 -89.9792 5 -90.0196
6 -90.2211 7 -90.2898 8 -90.1499 9 -90.2203 10 -89.5212
11 -89.9539 12 -90.3470 13 -90.2089 14 -90.1088 15 -90.3993
16 -90.2534 17 -91.1369 18 -89.9915 19 -90.3277 20 -90.1921
21 -90.3917 22 -90.1925 23 -90.1522 24 -90.6726 25 -89.9716
26 -90.4912 27 -90.1873 28 -91.1713 29 -90.7793 30 -90.6512
31 -90.7560 32 -75.4799 33 -76.2350 34 -76.1382 35 -75.9664
36 -76.4936 37 -76.0630 38 -76.1328 39 -75.6682 40 -76.0733
41 -76.1932 42 -76.0820 43 -75.6870 44 -76.1537 45 -76.2729
46 -76.1571 47 -76.7279 48 -75.5071 49 -75.9527 50 -76.0923
51 -75.8612 52 -76.4668 53 -76.1612 54 -76.1463 55 -76.1074
56 -76.0617 57 -76.2096 58 -76.0628 59 -76.2454 60 -76.0892
61 -76.0484 62 -76.5203 63 -75.5060 64 -76.4306 65 -76.1211
66 -76.8648 67 -76.5426 68 -76.3660 69 -76.1044 70 -76.5313
71 -76.0846 72 -76.2939 73 -76.0672 74 -76.4836 75 -76.2286
76 -76.7274 77 -76.2504 78 -76.3057 79 -75.5311 80 -76.0501
81 -76.0810 82 -76.5177 83 -76.5280 84 -76.1753 85 -76.1449
86 -76.8818 87 -76.0624 88 -76.4622 89 -76.0502 90 -76.3949
91 -76.1431 92 -76.4604 93 -76.1546 94 -75.4576 95 -76.8476
96 -76.3962 97 -76.2513 98 -76.2498 99 -75.6593 100 -76.9621
101 -73.7967 102 -38.9678 103 -40.7097 104 -39.0048 105 -40.6713
106 -38.9771 107 -40.7523 108 -39.0065 109 -40.7362 110 -40.3993
111 -40.2755 112 -40.4968 113 -40.1179 114 -39.8360 115 -42.5290
116 -41.1831 117 -38.2880
E-fermi : -0.4040 XC(G=0): -6.1497 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.8204 2.00000
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260 -3.0405 2.00000
261 -3.0283 2.00000
262 -2.9920 2.00000
263 -2.9804 2.00000
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265 -2.9442 2.00000
266 -2.8490 2.00000
267 -2.8216 2.00000
268 -2.7958 2.00000
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270 -2.7354 2.00000
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272 -2.6424 2.00000
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274 -2.5300 2.00000
275 -2.5201 2.00000
276 -2.4516 2.00000
277 -2.4384 2.00000
278 -2.2282 2.00000
279 -1.2665 2.00000
280 -0.5723 1.99967
281 1.8850 -0.00000
282 2.6106 -0.00000
283 3.0826 -0.00000
284 3.2387 -0.00000
285 3.6938 -0.00000
286 4.3416 -0.00000
287 4.4037 -0.00000
288 4.4215 -0.00000
289 4.4661 -0.00000
290 4.6112 -0.00000
291 4.6809 -0.00000
292 4.9282 0.00000
293 5.0150 0.00000
294 5.1241 0.00000
295 5.2164 0.00000
296 5.2416 0.00000
297 5.3161 0.00000
298 5.3576 0.00000
299 5.4203 0.00000
300 5.4757 0.00000
301 5.5056 0.00000
302 5.5776 0.00000
303 5.7427 0.00000
304 5.7834 0.00000
305 5.7997 0.00000
306 5.8714 0.00000
307 5.9352 0.00000
308 5.9718 0.00000
309 6.0759 0.00000
310 6.1121 0.00000
311 6.1753 0.00000
312 6.2098 0.00000
313 6.2298 0.00000
314 6.2843 0.00000
315 6.3296 0.00000
316 6.3538 0.00000
317 6.3848 0.00000
318 6.3999 0.00000
319 6.4249 0.00000
320 6.4577 0.00000
321 6.4831 0.00000
322 6.5639 0.00000
323 6.5914 0.00000
324 6.6258 0.00000
325 6.6415 0.00000
326 6.6794 0.00000
327 6.7060 0.00000
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330 6.7930 0.00000
331 6.8417 0.00000
332 6.8606 0.00000
333 6.8713 0.00000
334 6.8942 0.00000
335 6.9374 0.00000
336 6.9597 0.00000
337 6.9934 0.00000
338 7.0190 0.00000
339 7.0644 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -22.2945 2.00000
3 -21.8631 2.00000
4 -21.7461 2.00000
5 -21.6592 2.00000
6 -21.5518 2.00000
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336 6.9888 0.00000
337 7.0085 0.00000
338 7.0692 0.00000
339 7.0868 0.00000
--------------------------------------------------------------------------------------------------------
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
19.204 26.798 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.798 37.400 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.986 -0.000 0.000
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.986 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.003 -0.005 7.986 -0.000 0.000 14.904 -0.001 0.000
-0.001 -0.002 -0.000 7.986 -0.000 -0.001 14.904 -0.001
-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.904
total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.201 0.013 0.074 -0.082 -0.007 -0.033
-7.078 3.881 -0.119 -0.007 -0.042 0.047 0.004 0.019
0.201 -0.119 5.980 0.059 -0.118 -1.968 -0.016 0.046
0.013 -0.007 0.059 6.440 0.021 -0.016 -2.147 -0.009
0.074 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965
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-0.033 0.019 0.046 -0.009 -1.965 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57531.25872 57631.86240-69103.93647 48.50690 305.00906 -119.76843
Hartree 67573.70115 67321.38180-56881.87347 44.34397 360.92708 -104.58321
E(xc) -2610.89588 -2609.15900 -2610.93131 0.68718 -0.14120 -0.39872
Local ************************118087.51599 -74.06118 -684.28358 204.08621
n-local -801.86998 -791.81346 -775.37198 -8.14433 -2.57349 1.13684
augment 336.16498 330.86707 329.15395 0.25602 0.98639 1.81895
Kinetic 10551.14935 10463.40999 10439.31044 0.65743 14.46694 31.39758
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0531416 -23.9614271 -32.5356527 12.2459791 -5.6088111 13.6892157
in kB -5.0799663 -17.2580174 -23.4335318 8.8200640 -4.0396993 9.8595431
external PRESSURE = -15.2571718 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
-----------------------------------------------------------------------------------------------
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0.809E+02 -.149E+03 -.693E+03 -.929E+02 0.172E+03 0.666E+03 0.118E+02 -.230E+02 0.263E+02 -.142E-03 0.206E-03 0.663E-03
-.789E+02 0.543E+02 -.953E+03 0.654E+02 -.798E+02 0.973E+03 0.138E+02 0.226E+02 -.155E+02 -.194E-03 -.826E-04 0.297E-03
0.125E+03 -.121E+03 -.731E+03 -.157E+03 0.141E+03 0.699E+03 0.260E+02 -.162E+02 0.213E+02 -.208E-03 -.129E-03 0.779E-03
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.534E+00 -.392E-04 -.130E-03 -.319E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.142E-04 -.284E-04 -.129E-03
-.197E+02 -.466E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.285E-04 -.543E-04 0.326E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 0.788E-05 0.973E-04 -.132E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 -.214E-04 -.109E-03 0.680E-06
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.611E-04 -.412E-04 -.103E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.389E-04 -.673E-04 0.555E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.569E-04 0.104E-03 -.112E-03
-.298E+02 0.388E+02 -.267E+02 0.353E+02 -.420E+02 0.220E+02 -.549E+01 0.317E+01 0.467E+01 0.743E-04 -.658E-04 0.134E-04
0.453E+02 0.541E+02 -.954E+02 -.511E+02 -.588E+02 0.920E+02 0.577E+01 0.461E+01 0.338E+01 -.267E-04 -.279E-04 0.241E-04
0.483E+02 -.753E+02 -.146E+03 -.533E+02 0.819E+02 0.145E+03 0.500E+01 -.661E+01 0.525E+00 -.442E-04 -.250E-04 0.520E-04
-.258E+02 0.747E+02 -.161E+03 0.282E+02 -.825E+02 0.162E+03 -.233E+01 0.779E+01 -.364E+00 0.395E-05 0.600E-04 0.136E-03
0.265E+02 -.362E+01 -.198E+03 -.307E+02 0.101E+01 0.204E+03 0.421E+01 0.261E+01 -.659E+01 0.386E-04 0.387E-04 0.692E-04
-.953E+02 -.346E+02 -.174E+03 0.110E+03 0.414E+02 0.179E+03 -.102E+02 -.438E+01 -.332E+01 -.179E-03 -.807E-04 -.219E-04
-.428E+02 0.240E+02 -.182E+03 0.573E+02 -.331E+02 0.200E+03 -.788E+01 0.511E+01 -.944E+01 -.366E-04 -.300E-04 0.381E-04
0.319E+02 -.483E+02 -.154E+03 -.300E+02 0.457E+02 0.152E+03 0.418E+00 -.817E+00 -.105E+01 -.241E-04 0.458E-04 0.193E-03
-----------------------------------------------------------------------------------------------
-.720E+02 -.824E+02 0.597E+02 0.105E-11 -.149E-12 0.227E-11 0.721E+02 0.825E+02 -.596E+02 -.161E-03 -.539E-03 0.251E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.003068 0.069510 0.119470
3.60745 1.20693 7.19747 -0.078201 -0.059724 -0.029127
2.95988 0.86575 14.27094 0.025468 -0.038732 -0.064762
0.94443 3.87244 3.50819 -0.008852 -0.031064 0.017862
0.87618 3.72096 10.83849 -0.107340 0.439049 -0.529750
3.39064 3.61268 5.35788 -0.006847 0.016174 -0.039324
3.33678 3.39305 12.57447 -0.039637 0.100806 0.124261
1.22142 6.14950 8.95038 -0.093533 -0.196175 0.242204
3.66488 6.08197 7.18600 -0.026046 0.004066 0.083465
3.13373 5.79387 14.41323 0.052812 0.186985 0.480282
1.07195 8.73013 3.43572 0.008456 -0.008510 0.009990
0.82611 8.53496 10.86184 0.324738 -0.123580 -0.004009
3.47007 8.49364 5.35472 -0.006882 -0.039893 -0.045148
3.33442 8.18757 12.62360 0.037954 -0.100692 0.138163
6.05402 1.68671 9.06180 0.023047 -0.056735 -0.170023
8.43817 0.96283 7.22206 0.076139 -0.022505 -0.063877
7.92499 1.18384 14.44591 -0.003704 -0.070894 -0.079439
5.77992 3.59475 3.48153 0.048118 -0.006877 0.028406
5.81259 4.13731 10.80144 -0.274282 0.834857 -0.207237
8.21829 3.38571 5.37797 0.023137 0.043434 -0.041504
8.13429 3.44193 12.55902 0.045563 0.012323 -0.049059
6.12592 6.61369 9.02469 -0.059690 -0.062960 0.144021
8.50051 5.89070 7.14882 0.058768 0.028998 0.060288
7.95432 6.39603 15.27026 0.405331 0.457184 -0.125822
5.85112 8.47203 3.45956 0.036372 -0.002767 0.037396
5.71534 9.01134 10.85393 0.302479 -0.667615 0.619542
8.31669 8.28469 5.30648 -0.001305 0.011552 -0.069134
8.16227 8.33924 12.76631 0.024157 0.005801 -0.039167
9.39851 3.77651 15.24821 0.286076 0.010682 -0.210637
5.30812 2.10778 15.25935 -0.314108 -0.411235 -0.271068
5.92049 4.79160 16.64857 -6.508971 3.300590 -3.068785
0.66226 0.16681 2.42295 -0.011927 -0.011447 0.001233
0.75887 0.29854 10.27441 -0.127218 0.024920 -0.102297
2.90234 2.36454 6.28998 0.002234 0.019048 0.014662
2.96113 1.82805 12.94545 0.016326 -0.054398 -0.018790
1.46938 2.63659 2.52250 0.006704 0.033970 -0.007145
1.48663 2.71351 9.72389 -0.026160 -0.155872 -0.101270
4.03951 4.78911 6.27773 0.021861 -0.084214 -0.027116
3.46868 4.28054 13.94310 0.039990 -0.155258 -0.131475
4.49760 3.02877 4.31449 0.034866 -0.021553 -0.009974
4.33448 3.67200 11.26242 -0.445333 -0.692707 1.264164
2.13493 4.26225 4.55615 -0.046540 0.020751 0.000024
1.89632 3.95980 12.04236 -0.030866 0.014381 -0.057344
2.56977 0.70314 8.34894 0.035523 -0.002236 -0.038723
1.47625 0.70882 14.92849 -0.061098 0.011677 0.030227
0.10127 1.42851 7.87645 -0.042541 0.025242 -0.048391
8.73687 2.24357 15.41315 -0.064166 0.099937 0.123674
0.45962 5.08884 2.57202 -0.008240 -0.007761 0.009273
0.65559 5.15467 10.10537 -0.248705 0.144842 -0.427906
2.96912 7.25033 6.28584 -0.015604 0.057708 -0.027541
3.66592 6.70347 13.16104 0.002486 0.084388 -0.216127
1.58035 7.44972 2.50044 0.001980 -0.007061 0.001880
1.36834 7.60243 9.65692 -0.034016 0.108440 0.018341
4.07443 9.68731 6.28742 0.021269 -0.038490 0.002204
3.64441 9.19588 13.86366 0.000714 0.048810 -0.021764
4.60886 7.90561 4.34981 0.022256 0.003205 0.007809
4.25067 8.49844 11.33230 0.375210 0.196299 -0.391455
2.24022 9.12930 4.50392 -0.031349 0.024902 0.006294
1.78769 8.43698 12.17484 -0.084775 0.025806 -0.060182
2.66471 5.64461 8.39878 0.060669 0.020656 -0.083993
0.24468 6.27738 7.66230 -0.019147 0.059456 -0.087442
9.04215 5.27859 15.87886 0.010577 -0.182730 0.293079
5.40179 9.64412 2.45033 0.007773 -0.012959 -0.004693
5.57307 0.80063 10.34514 0.094050 -0.036274 0.219705
7.93010 1.91788 6.01076 -0.027943 0.033804 0.019430
7.62759 1.95220 13.02415 0.026994 -0.015276 0.025461
6.30340 2.32626 2.53849 -0.013495 0.017771 -0.005998
6.38445 3.18246 9.61212 0.079430 -0.061832 0.169410
8.53081 4.35370 6.64493 -0.009369 -0.098392 -0.054659
8.95037 4.17922 13.73263 -0.058911 -0.035505 -0.062548
9.46665 3.22759 4.35691 0.062575 -0.028486 -0.021191
9.18737 3.20005 11.41404 1.093321 -0.309822 -1.754892
6.94432 3.96806 4.55966 -0.053570 0.014414 -0.006306
6.84497 4.25076 12.05591 0.000855 0.014698 0.000812
7.35881 0.96868 8.43178 -0.080534 0.024854 0.058913
6.50860 0.94522 15.25324 0.022736 0.053759 0.066567
4.91743 1.83061 7.91856 0.059795 0.012704 0.062347
3.84413 1.45819 15.52515 0.052506 0.022438 0.060590
5.36508 4.78358 2.47861 -0.004939 0.000499 -0.024632
5.69316 5.66081 10.26478 -0.173530 0.050976 -0.342285
8.01512 6.79763 5.89224 -0.031083 0.046511 -0.015545
8.09273 7.00027 13.73211 -0.036461 -0.009264 -0.064701
6.34351 7.18914 2.52059 0.009300 0.012530 -0.001700
6.28342 8.11344 9.62901 -0.000334 0.106709 -0.076983
8.63301 9.22321 6.59846 0.008788 -0.036218 -0.000817
8.63388 9.53061 13.90388 -0.014473 0.052808 0.027829
9.56397 8.15141 4.28599 0.069601 -0.025383 -0.006259
9.09184 8.09275 11.38789 -0.812016 0.281680 1.772518
7.04670 8.88143 4.49138 -0.069051 0.044729 -0.022445
6.72278 8.84304 12.16653 0.006139 -0.000889 -0.008050
7.52852 6.07982 8.43060 -0.012985 -0.011842 -0.027254
6.55337 5.58705 15.40541 -0.351701 0.320963 -0.974957
5.03364 6.65883 7.83177 -0.008050 0.018703 -0.066105
3.93609 5.91351 15.83697 -0.639793 2.083184 2.915316
5.54830 3.29102 16.32382 -0.875692 -1.285501 -0.570710
5.28884 2.64617 13.70541 0.010356 0.107188 -0.026906
8.08520 7.60128 16.37181 0.013313 -0.031434 -0.002398
1.17793 3.56380 15.76257 -0.072059 0.001031 0.002118
1.60093 6.30905 14.63818 -0.241217 0.082667 -0.179070
6.87031 4.63413 17.75287 0.288897 -2.915402 4.485997
4.51932 6.05893 18.31326 -6.005017 3.334315 -10.609646
0.96997 1.11061 2.51920 0.002514 -0.016509 -0.009057
1.91101 2.92067 1.70578 0.008077 -0.015241 0.001859
0.89969 5.98315 2.57297 0.009606 0.007431 -0.005616
2.01151 7.69841 1.66639 0.001117 -0.013997 0.013794
5.73694 0.83651 2.53741 0.003182 -0.014579 -0.024437
6.67964 2.59178 1.68331 0.000257 -0.011174 0.008017
5.73957 5.70577 2.54378 0.013134 0.016556 -0.006806
6.73312 7.44186 1.66745 0.004129 -0.018135 0.010256
5.98510 2.23797 13.14730 0.066148 -0.038875 -0.039927
0.79531 0.15391 14.49869 0.024502 -0.001580 0.003300
7.48958 8.36381 16.28094 -0.021865 -0.007425 0.035529
1.43680 2.61953 15.79245 0.030340 -0.017533 0.005630
1.12363 5.98592 15.42270 0.009109 -0.005763 0.067618
7.64384 4.98127 17.99643 4.946638 2.443315 1.693062
5.01169 5.74523 18.90911 6.639698 -3.963985 8.812067
3.45835 6.80631 16.97385 2.348073 -3.399720 -2.432956
-----------------------------------------------------------------------------------
total drift: 0.076740 0.028134 0.047075
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -839.9928401565 eV
energy without entropy= -840.0044360053 energy(sigma->0) = -839.99670544
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.985 0.502 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.607 0.930 0.474 2.010
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.633 0.990 0.502 2.125
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.626 0.995 0.524 2.146
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.948 0.473 2.041
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.600 0.894 0.435 1.929
29 0.623 0.955 0.473 2.051
30 0.627 0.979 0.498 2.103
31 0.638 0.995 0.528 2.161
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.235 2.980 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.237 2.997 0.006 4.240
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 1.237 3.007 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.991 0.006 4.235
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 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.956 0.006 4.203
63 1.239 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 1.243 2.990 0.007 4.239
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 1.242 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.241
76 1.241 2.953 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.971 0.007 4.222
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.970 0.004 4.203
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 1.238 2.959 0.006 4.202
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.995 0.007 4.243
93 1.231 3.007 0.005 4.242
94 1.257 2.823 0.005 4.085
95 1.233 3.020 0.005 4.258
96 1.246 2.984 0.011 4.240
97 1.243 2.956 0.011 4.210
98 1.247 2.955 0.011 4.213
99 1.243 2.965 0.010 4.219
100 1.240 3.120 0.012 4.372
101 1.255 2.913 0.013 4.181
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.180 0.009 0.001 0.190
116 0.211 0.012 0.001 0.223
117 0.071 0.001 0.000 0.072
--------------------------------------------------
tot 108.19 239.43 16.19 363.82
total amount of memory used by VASP MPI-rank0 426131. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12065. 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): 1094.392
User time (sec): 902.988
System time (sec): 191.404
Elapsed time (sec): 1094.791
Maximum memory used (kb): 945248.
Average memory used (kb): N/A
Minor page faults: 318616
Major page faults: 0
Voluntary context switches: 22769