iterations/neb0_image06_iter48_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 11:56:41
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 0.303 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 1.59 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 1.63 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 0.323 0.593 0.615- 39 1.60 99 1.62 51 1.62 94 1.65
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 88 1.63 59 1.64
13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.343 0.841 0.539- 51 1.61 57 1.62 55 1.62 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 0.811 0.124 0.618- 66 1.64 47 1.65 76 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 0.812 0.658 0.653- 92 1.63 97 1.65 82 1.68 62 1.69
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 0.837 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.963 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.66
30 0.538 0.228 0.652- 95 1.61 78 1.63 96 1.66 76 1.69
31 0.579 0.514 0.716- 95 1.66 100 1.68 92 1.68 101 1.76 94 2.08
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 0.302 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 0.355 0.439 0.595- 10 1.60 7 1.63
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 0.196 0.407 0.514- 5 1.59 7 1.64
44 0.264 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.659- 17 1.65 29 1.66
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 0.378 0.690 0.563- 14 1.61 10 1.62
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 0.375 0.945 0.592- 14 1.62 3 1.62
56 0.473 0.811 0.186- 13 1.63 25 1.63
57 0.436 0.872 0.484- 14 1.62 26 1.62
58 0.230 0.937 0.192- 13 1.62 11 1.63
59 0.184 0.864 0.520- 14 1.63 12 1.64
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 0.919 0.537 0.679- 29 1.66 24 1.69
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 0.782 0.201 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 0.920 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 0.703 0.437 0.514- 21 1.60 19 1.63
75 0.755 0.099 0.360- 15 1.62 16 1.62
76 0.666 0.110 0.653- 17 1.65 30 1.69
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.392 0.150 0.663- 30 1.63 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 0.829 0.718 0.586- 28 1.66 24 1.68
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 0.881 0.979 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.933 0.831 0.486- 12 1.63 28 1.69
89 0.723 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.661 0.590 0.662- 24 1.63 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.411 0.601 0.675- 117 1.00 10 1.65 31 2.08
95 0.544 0.355 0.695- 30 1.61 31 1.66
96 0.541 0.275 0.584- 110 0.99 30 1.66
97 0.833 0.783 0.700- 112 0.98 24 1.65
98 0.120 0.368 0.673- 113 0.98 29 1.62
99 0.169 0.649 0.628- 114 0.97 10 1.62
100 0.696 0.483 0.767- 115 0.97 31 1.68
101 0.470 0.595 0.766- 116 0.96 31 1.76
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 0.613 0.228 0.561- 96 0.99
111 0.082 0.015 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.98
113 0.148 0.271 0.674- 98 0.98
114 0.115 0.614 0.660- 99 0.97
115 0.782 0.532 0.765- 100 0.97
116 0.509 0.604 0.803- 101 0.96
117 0.385 0.641 0.713- 94 1.00
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.124541830 0.129961410 0.386084840
0.370210980 0.123859960 0.307220580
0.303132640 0.089395010 0.609391190
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342264310 0.347717130 0.536807500
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.322508920 0.592745300 0.615003330
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.342772980 0.840618640 0.539347920
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.810751700 0.123980360 0.617501410
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834905140 0.353497600 0.536080190
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.811690480 0.658045820 0.653252090
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.837167080 0.855752460 0.545295240
0.963227450 0.387101660 0.650788150
0.538368320 0.227518280 0.651611640
0.578841290 0.514010700 0.716377100
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.302088350 0.187921120 0.552738590
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.355489230 0.439104200 0.594733930
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195574380 0.407341800 0.513505930
0.263719420 0.072158670 0.356370560
0.151116800 0.072000690 0.637414850
0.010392970 0.146599630 0.336202620
0.896457550 0.230983990 0.658533920
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378103400 0.689519180 0.563480270
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374690990 0.945159100 0.591572430
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.184010250 0.863861850 0.519703470
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.919183160 0.537336880 0.679133080
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.782410910 0.201035960 0.556208070
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919894300 0.428884190 0.585847360
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703046930 0.436807990 0.514383260
0.755190000 0.099409530 0.359906590
0.665654090 0.110189590 0.653152810
0.504645980 0.187864810 0.338000330
0.392429280 0.150377980 0.663034760
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.828581310 0.717630550 0.586437090
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.881404860 0.978721930 0.594631220
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689814860 0.906764210 0.519177200
0.772605710 0.623934630 0.359856240
0.660542270 0.590206530 0.661659230
0.516571310 0.683355240 0.334295690
0.410887380 0.601009020 0.674983560
0.543705300 0.354854780 0.695411990
0.540542120 0.274963480 0.583519450
0.832961930 0.782923360 0.699911050
0.119822480 0.367539920 0.672989890
0.168881030 0.648643330 0.628246930
0.696432250 0.482557080 0.767247750
0.469549900 0.594636960 0.765709060
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
0.612500920 0.227659450 0.561409990
0.081518880 0.015331050 0.618992760
0.768681760 0.858881040 0.695449500
0.147711210 0.270963950 0.674264890
0.115266440 0.614126060 0.660283780
0.782415420 0.532295210 0.764854520
0.508908110 0.604042450 0.802913380
0.385097830 0.641157720 0.712701290
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
0.30313264 0.08939501 0.60939119
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34226431 0.34771713 0.53680750
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32250892 0.59274530 0.61500333
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34277298 0.84061864 0.53934792
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81075170 0.12398036 0.61750141
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83490514 0.35349760 0.53608019
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81169048 0.65804582 0.65325209
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83716708 0.85575246 0.54529524
0.96322745 0.38710166 0.65078815
0.53836832 0.22751828 0.65161164
0.57884129 0.51401070 0.71637710
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30208835 0.18792112 0.55273859
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35548923 0.43910420 0.59473393
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19557438 0.40734180 0.51350593
0.26371942 0.07215867 0.35637056
0.15111680 0.07200069 0.63741485
0.01039297 0.14659963 0.33620262
0.89645755 0.23098399 0.65853392
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37810340 0.68951918 0.56348027
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37469099 0.94515910 0.59157243
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18401025 0.86386185 0.51970347
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.91918316 0.53733688 0.67913308
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78241091 0.20103596 0.55620807
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91989430 0.42888419 0.58584736
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70304693 0.43680799 0.51438326
0.75519000 0.09940953 0.35990659
0.66565409 0.11018959 0.65315281
0.50464598 0.18786481 0.33800033
0.39242928 0.15037798 0.66303476
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82858131 0.71763055 0.58643709
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88140486 0.97872193 0.59463122
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68981486 0.90676421 0.51917720
0.77260571 0.62393463 0.35985624
0.66054227 0.59020653 0.66165923
0.51657131 0.68335524 0.33429569
0.41088738 0.60100902 0.67498356
0.54370530 0.35485478 0.69541199
0.54054212 0.27496348 0.58351945
0.83296193 0.78292336 0.69991105
0.11982248 0.36753992 0.67298989
0.16888103 0.64864333 0.62824693
0.69643225 0.48255708 0.76724775
0.46954990 0.59463696 0.76570906
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
0.61250092 0.22765945 0.56140999
0.08151888 0.01533105 0.61899276
0.76868176 0.85888104 0.69544950
0.14771121 0.27096395 0.67426489
0.11526644 0.61412606 0.66028378
0.78241542 0.53229521 0.76485452
0.50890811 0.60404245 0.80291338
0.38509783 0.64115772 0.71270129
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95382145 0.87109358 14.27662179
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33513296 3.38826698 12.57615433
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.14263012 5.77589988 14.40810121
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34008960 8.19125703 12.63567048
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.90022401 1.20810430 14.46662543
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13558285 3.44459373 12.55911515
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.90937178 6.41220904 15.30418092
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15762392 8.33872581 12.77500239
9.38599651 3.77204245 15.24645653
5.24603319 2.21701093 15.26574899
5.64041476 5.00868474 16.78305346
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94364555 1.83116353 12.94938281
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.46400081 4.27877184 13.93323620
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90573934 3.96926885 12.03025261
2.56976642 0.70313717 8.34893544
1.47253046 0.70159776 14.93315113
0.10127243 1.42851371 7.87644740
8.73536923 2.25078191 15.42792195
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68436052 6.71889554 13.20103545
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.65110891 9.20993272 13.85916959
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79305476 8.41774630 12.17544659
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.95681485 5.23598251 15.91051248
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.62406228 1.95895873 13.03066468
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96374443 4.17918479 13.72504448
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85071426 4.25639683 12.05080641
7.35881302 0.96867827 8.43177642
6.48634646 1.07372263 15.30185502
4.91743192 1.83061483 7.91856357
3.82395648 1.46533116 15.53336619
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07396143 6.99282172 13.73886048
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.58869101 9.53697968 13.93082994
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.72177674 8.83580063 12.16311730
7.52851727 6.07981869 8.43059684
6.43653525 5.75116129 15.50114071
5.03363615 6.65883213 7.83177245
4.00381811 5.85642421 15.81329885
5.29803843 3.45781853 16.29188957
5.26721539 2.67933214 13.67050695
8.11664759 7.62905576 16.39729211
1.16758859 3.58142659 15.76659179
1.64563080 6.32058817 14.71836804
6.78625870 4.70219061 17.97483477
4.57544448 5.79433282 17.93878683
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
5.96840496 2.21838653 13.15253359
0.79434605 0.14939066 14.50156430
7.49028105 8.36921170 16.29276834
1.43934530 2.64035944 15.79646208
1.12319308 5.98424085 15.46891711
7.62410623 5.18685486 17.91876694
4.95896347 5.88598293 18.81039773
3.75251649 6.24764599 16.69693776
--------------------------------------------------------------------------------------------------------
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) : 0.4239593E+04 (-0.2386283E+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 = 46003.60332305
-Hartree energ DENC = -76110.38504115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.28561907
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01133801
eigenvalues EBANDS = -1926.95901680
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4239.59346257 eV
energy without entropy = 4239.60480058 energy(sigma->0) = 4239.59724191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4668015E+04 (-0.4571142E+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 = 46003.60332305
-Hartree energ DENC = -76110.38504115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.28561907
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02028319
eigenvalues EBANDS = -6595.00555667
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.42145610 eV
energy without entropy = -428.44173929 energy(sigma->0) = -428.42821716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139079E+03 (-0.5116656E+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 = 46003.60332305
-Hartree energ DENC = -76110.38504115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.28561907
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02199898
eigenvalues EBANDS = -7108.91517170
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.32935535 eV
energy without entropy = -942.35135432 energy(sigma->0) = -942.33668834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.1226978E+02 (-0.1222452E+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 = 46003.60332305
-Hartree energ DENC = -76110.38504115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.28561907
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02220734
eigenvalues EBANDS = -7121.18516353
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.59913881 eV
energy without entropy = -954.62134615 energy(sigma->0) = -954.60654126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3904932E+00 (-0.3899582E+00)
number of electron 560.0000356 magnetization
augmentation part 51.9040162 magnetization
Broyden mixing:
rms(total) = 0.81128E+01 rms(broyden)= 0.81072E+01
rms(prec ) = 0.84248E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.60332305
-Hartree energ DENC = -76110.38504115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.28561907
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02193218
eigenvalues EBANDS = -7121.57538161
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.98963205 eV
energy without entropy = -955.01156424 energy(sigma->0) = -954.99694278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080021E+03 (-0.4700726E+02)
number of electron 560.0000307 magnetization
augmentation part 42.2685561 magnetization
Broyden mixing:
rms(total) = 0.37528E+01 rms(broyden)= 0.37505E+01
rms(prec ) = 0.37857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.60332305
-Hartree energ DENC = -77423.67334788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.07978752
PAW double counting = 45837.94935311 -45441.31077855
entropy T*S EENTRO = 0.01203680
eigenvalues EBANDS = -5760.36503869
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98749366 eV
energy without entropy = -846.99953046 energy(sigma->0) = -846.99150592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4588370E+00 (-0.1455317E+01)
number of electron 560.0000305 magnetization
augmentation part 41.5791895 magnetization
Broyden mixing:
rms(total) = 0.14577E+01 rms(broyden)= 0.14575E+01
rms(prec ) = 0.14860E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.2764 1.2764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.60332305
-Hartree energ DENC = -77638.49090708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.20073016
PAW double counting = 65391.59374279 -64994.64846436
entropy T*S EENTRO = 0.01162885
eigenvalues EBANDS = -5556.51588102
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52865664 eV
energy without entropy = -846.54028548 energy(sigma->0) = -846.53253292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3503019E+00 (-0.9615223E-01)
number of electron 560.0000307 magnetization
augmentation part 41.7956672 magnetization
Broyden mixing:
rms(total) = 0.59649E+00 rms(broyden)= 0.59647E+00
rms(prec ) = 0.61434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
1.0851 1.0851 2.5036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.60332305
-Hartree energ DENC = -77741.81619464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.11749830
PAW double counting = 75302.64305239 -74905.74528983
entropy T*S EENTRO = 0.01163217
eigenvalues EBANDS = -5456.70954719
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17835475 eV
energy without entropy = -846.18998692 energy(sigma->0) = -846.18223214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.6734037E-01 (-0.4232695E-01)
number of electron 560.0000307 magnetization
augmentation part 41.7194480 magnetization
Broyden mixing:
rms(total) = 0.86440E-01 rms(broyden)= 0.86396E-01
rms(prec ) = 0.98988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
2.5176 1.0372 1.0372 1.4162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.60332305
-Hartree energ DENC = -77875.84806459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06487805
PAW double counting = 83173.23075330 -82776.90561889
entropy T*S EENTRO = 0.01162491
eigenvalues EBANDS = -5327.98508120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11101438 eV
energy without entropy = -846.12263929 energy(sigma->0) = -846.11488935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3867564E-02 (-0.6813339E-02)
number of electron 560.0000306 magnetization
augmentation part 41.6772681 magnetization
Broyden mixing:
rms(total) = 0.57452E-01 rms(broyden)= 0.57422E-01
rms(prec ) = 0.67994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3964
2.5567 1.6924 1.0265 1.0265 0.6800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.60332305
-Hartree energ DENC = -77903.21332256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61833766
PAW double counting = 82708.52343838 -82312.15747380
entropy T*S EENTRO = 0.01161753
eigenvalues EBANDS = -5301.21023806
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10714681 eV
energy without entropy = -846.11876434 energy(sigma->0) = -846.11101932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.5705075E-02 (-0.6621741E-03)
number of electron 560.0000306 magnetization
augmentation part 41.6904415 magnetization
Broyden mixing:
rms(total) = 0.31857E-01 rms(broyden)= 0.31854E-01
rms(prec ) = 0.43374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4827
2.4911 2.2931 1.0318 1.0318 1.0244 1.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.60332305
-Hartree energ DENC = -77917.72767403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74806666
PAW double counting = 82496.31490438 -82099.86151263
entropy T*S EENTRO = 0.01162442
eigenvalues EBANDS = -5286.90734458
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10144174 eV
energy without entropy = -846.11306616 energy(sigma->0) = -846.10531655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.5329878E-02 (-0.7455533E-03)
number of electron 560.0000306 magnetization
augmentation part 41.6910849 magnetization
Broyden mixing:
rms(total) = 0.12410E-01 rms(broyden)= 0.12397E-01
rms(prec ) = 0.23509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5067
2.9468 2.5146 1.1496 1.1496 0.9058 0.9403 0.9403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.60332305
-Hartree energ DENC = -77939.88350530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90254306
PAW double counting = 82173.16560946 -81776.64181967
entropy T*S EENTRO = 0.01164890
eigenvalues EBANDS = -5264.97108236
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09611186 eV
energy without entropy = -846.10776076 energy(sigma->0) = -846.09999483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1147121E-03 (-0.4892961E-03)
number of electron 560.0000307 magnetization
augmentation part 41.6965518 magnetization
Broyden mixing:
rms(total) = 0.14750E-01 rms(broyden)= 0.14743E-01
rms(prec ) = 0.19804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5136
3.1595 2.5373 1.1747 1.1747 1.1482 1.1482 0.8830 0.8830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.60332305
-Hartree energ DENC = -77956.96640390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98911133
PAW double counting = 82087.19443704 -81690.62081861
entropy T*S EENTRO = 0.01167573
eigenvalues EBANDS = -5248.02449277
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09599715 eV
energy without entropy = -846.10767288 energy(sigma->0) = -846.09988906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3164354E-02 (-0.3411429E-03)
number of electron 560.0000307 magnetization
augmentation part 41.6944882 magnetization
Broyden mixing:
rms(total) = 0.10164E-01 rms(broyden)= 0.10154E-01
rms(prec ) = 0.13487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6442
3.6572 2.4435 2.4435 1.1439 1.1439 0.9410 0.9994 1.0130 1.0130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.60332305
-Hartree energ DENC = -77967.85550425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02929943
PAW double counting = 82139.56621673 -81742.99269751
entropy T*S EENTRO = 0.01168540
eigenvalues EBANDS = -5237.17865534
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09916150 eV
energy without entropy = -846.11084691 energy(sigma->0) = -846.10305664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.5206987E-02 (-0.1509354E-03)
number of electron 560.0000306 magnetization
augmentation part 41.6934162 magnetization
Broyden mixing:
rms(total) = 0.42998E-02 rms(broyden)= 0.42933E-02
rms(prec ) = 0.58903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7555
5.1411 2.7876 2.4748 1.0829 1.0829 1.1109 1.1109 0.9155 0.9244 0.9244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.60332305
-Hartree energ DENC = -77979.86928088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06359404
PAW double counting = 82253.54365534 -81856.97725630
entropy T*S EENTRO = 0.01172178
eigenvalues EBANDS = -5225.19729651
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10436849 eV
energy without entropy = -846.11609026 energy(sigma->0) = -846.10827575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2214456E-02 (-0.5733974E-04)
number of electron 560.0000306 magnetization
augmentation part 41.6910162 magnetization
Broyden mixing:
rms(total) = 0.38208E-02 rms(broyden)= 0.38189E-02
rms(prec ) = 0.44691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7056
5.4733 2.7663 2.4785 0.9899 0.9899 1.1040 1.1040 0.9130 0.9130 1.0149
1.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.60332305
-Hartree energ DENC = -77984.49294735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07354604
PAW double counting = 82252.77018780 -81856.20904342
entropy T*S EENTRO = 0.01173125
eigenvalues EBANDS = -5220.58055130
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10658295 eV
energy without entropy = -846.11831419 energy(sigma->0) = -846.11049336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1008797E-02 (-0.1651267E-04)
number of electron 560.0000306 magnetization
augmentation part 41.6917455 magnetization
Broyden mixing:
rms(total) = 0.24116E-02 rms(broyden)= 0.24106E-02
rms(prec ) = 0.29440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7671
5.9056 2.7609 2.4556 1.5052 1.5052 1.1159 1.1159 0.9758 0.9468 0.9468
0.9858 0.9858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.60332305
-Hartree energ DENC = -77985.24555289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06738735
PAW double counting = 82240.27097076 -81843.70838678
entropy T*S EENTRO = 0.01172976
eigenvalues EBANDS = -5219.82423398
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10759174 eV
energy without entropy = -846.11932150 energy(sigma->0) = -846.11150166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.1055859E-02 (-0.4263801E-05)
number of electron 560.0000306 magnetization
augmentation part 41.6917791 magnetization
Broyden mixing:
rms(total) = 0.11068E-02 rms(broyden)= 0.11062E-02
rms(prec ) = 0.15225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8873
7.2162 3.2304 2.5330 2.3769 0.9584 0.9584 1.1732 1.1732 1.0373 1.0373
0.9825 0.9825 0.8760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.60332305
-Hartree energ DENC = -77985.98592786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06418796
PAW double counting = 82229.48606686 -81832.92509446
entropy T*S EENTRO = 0.01173128
eigenvalues EBANDS = -5219.08010542
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10864760 eV
energy without entropy = -846.12037888 energy(sigma->0) = -846.11255803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.6271280E-03 (-0.3128351E-05)
number of electron 560.0000306 magnetization
augmentation part 41.6919759 magnetization
Broyden mixing:
rms(total) = 0.82718E-03 rms(broyden)= 0.82681E-03
rms(prec ) = 0.97922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8765
7.3878 3.2688 2.5292 2.4334 1.3196 1.3196 0.9856 0.9856 1.0626 1.0626
1.1135 0.9905 0.9064 0.9064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.60332305
-Hartree energ DENC = -77986.54042555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06031568
PAW double counting = 82225.55311592 -81828.99310095
entropy T*S EENTRO = 0.01173374
eigenvalues EBANDS = -5218.52140761
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10927473 eV
energy without entropy = -846.12100847 energy(sigma->0) = -846.11318598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.1289985E-03 (-0.3013423E-05)
number of electron 560.0000306 magnetization
augmentation part 41.6919207 magnetization
Broyden mixing:
rms(total) = 0.67114E-03 rms(broyden)= 0.67003E-03
rms(prec ) = 0.75960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8187
7.4902 3.3273 2.6238 2.4519 1.1882 1.1882 1.1020 1.1020 0.9947 0.8991
0.8991 1.0356 1.0356 0.9713 0.9713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.60332305
-Hartree energ DENC = -77986.56471990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06157063
PAW double counting = 82225.25464356 -81828.69402053
entropy T*S EENTRO = 0.01173518
eigenvalues EBANDS = -5218.49910670
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10940373 eV
energy without entropy = -846.12113891 energy(sigma->0) = -846.11331545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4875223E-04 (-0.4017079E-06)
number of electron 560.0000306 magnetization
augmentation part 41.6920197 magnetization
Broyden mixing:
rms(total) = 0.39316E-03 rms(broyden)= 0.39304E-03
rms(prec ) = 0.46582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8620
7.6733 3.6377 2.7140 2.4352 1.5684 1.5684 1.1068 1.1068 0.9903 0.9903
1.1139 1.0881 1.0881 0.9211 0.9211 0.8688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.60332305
-Hartree energ DENC = -77986.55791628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06109073
PAW double counting = 82224.50681498 -81827.94562542
entropy T*S EENTRO = 0.01173499
eigenvalues EBANDS = -5218.50604552
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10945248 eV
energy without entropy = -846.12118747 energy(sigma->0) = -846.11336414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.5439193E-04 (-0.3631628E-06)
number of electron 560.0000306 magnetization
augmentation part 41.6919950 magnetization
Broyden mixing:
rms(total) = 0.19737E-03 rms(broyden)= 0.19712E-03
rms(prec ) = 0.23939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9080
8.1268 4.4956 2.8784 2.4912 1.9218 1.0246 1.0246 0.9831 0.9831 1.3097
1.3097 1.1380 1.0263 1.0263 0.8895 0.8895 0.9183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.60332305
-Hartree energ DENC = -77986.57175406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06193387
PAW double counting = 82225.26229946 -81828.70063310
entropy T*S EENTRO = 0.01173542
eigenvalues EBANDS = -5218.49358250
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10950687 eV
energy without entropy = -846.12124229 energy(sigma->0) = -846.11341868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1348058E-04 (-0.1880910E-06)
number of electron 560.0000306 magnetization
augmentation part 41.6919420 magnetization
Broyden mixing:
rms(total) = 0.17724E-03 rms(broyden)= 0.17715E-03
rms(prec ) = 0.19763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9006
8.1549 4.7125 2.8856 2.5202 2.0114 1.1508 1.1508 1.3949 1.3949 0.9884
0.9884 1.0777 1.0777 1.0697 1.0229 0.8530 0.8782 0.8782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.60332305
-Hartree energ DENC = -77986.58385522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06248011
PAW double counting = 82225.42987511 -81828.86807702
entropy T*S EENTRO = 0.01173570
eigenvalues EBANDS = -5218.48217307
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10952035 eV
energy without entropy = -846.12125606 energy(sigma->0) = -846.11343225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2841705E-05 (-0.1219285E-06)
number of electron 560.0000306 magnetization
augmentation part 41.6919420 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46003.60332305
-Hartree energ DENC = -77986.58522688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06251643
PAW double counting = 82225.82904344 -81829.26731228
entropy T*S EENTRO = 0.01173574
eigenvalues EBANDS = -5218.48077369
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10952319 eV
energy without entropy = -846.12125893 energy(sigma->0) = -846.11343511
--------------------------------------------------------------------------------------------------------
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 -90.2130 2 -90.2438 3 -90.0400 4 -89.9894 5 -89.9491
6 -90.2113 7 -90.2384 8 -90.1004 9 -90.1887 10 -89.9399
11 -89.9684 12 -90.3171 13 -90.2010 14 -90.1405 15 -90.3420
16 -90.2233 17 -90.9528 18 -90.0025 19 -90.2281 20 -90.1811
21 -90.2619 22 -90.1325 23 -90.1198 24 -90.4315 25 -89.9869
26 -90.4115 27 -90.1789 28 -91.0995 29 -90.5632 30 -90.3794
31 -90.2717 32 -75.5016 33 -76.2037 34 -76.1183 35 -75.8942
36 -76.5142 37 -76.0048 38 -76.1120 39 -75.8099 40 -76.0744
41 -76.0715 42 -76.0819 43 -75.6329 44 -76.1171 45 -76.1566
46 -76.1226 47 -76.5079 48 -75.5269 49 -75.8853 50 -76.0727
51 -76.0497 52 -76.4972 53 -76.1101 54 -76.1273 55 -76.0674
56 -76.0658 57 -76.1524 58 -76.0655 59 -76.2207 60 -76.0472
61 -76.0096 62 -76.3166 63 -75.5316 64 -76.3658 65 -76.1018
66 -76.7153 67 -76.5604 68 -76.2888 69 -76.0806 70 -76.3911
71 -76.0841 72 -76.1997 73 -76.0662 74 -76.3520 75 -76.1832
76 -76.4160 77 -76.2079 78 -76.0773 79 -75.5551 80 -75.9733
81 -76.0625 82 -76.3310 83 -76.5570 84 -76.1037 85 -76.1238
86 -76.7308 87 -76.0655 88 -76.3988 89 -76.0526 90 -76.2932
91 -76.0951 92 -75.7354 93 -76.1112 94 -76.4088 95 -75.9784
96 -76.2487 97 -76.0436 98 -76.1744 99 -75.9223 100 -75.1970
101 -75.8607 102 -38.9891 103 -40.7367 104 -39.0279 105 -40.7122
106 -39.0007 107 -40.7719 108 -39.0325 109 -40.7720 110 -40.1878
111 -40.1955 112 -40.3105 113 -40.0467 114 -40.0382 115 -39.6028
116 -40.1538 117 -39.8419
E-fermi : -1.7923 XC(G=0): -6.1285 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7744 2.00000
3 -21.6671 2.00000
4 -21.5705 2.00000
5 -21.5173 2.00000
6 -21.4739 2.00000
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21 -20.8675 2.00000
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113 -7.9899 2.00000
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118 -7.8370 2.00000
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202 -4.2446 2.00000
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204 -4.2088 2.00000
205 -4.2076 2.00000
206 -4.1824 2.00000
207 -4.1607 2.00000
208 -4.1506 2.00000
209 -4.1233 2.00000
210 -4.0880 2.00000
211 -4.0824 2.00000
212 -4.0595 2.00000
213 -3.9989 2.00000
214 -3.9743 2.00000
215 -3.9466 2.00000
216 -3.9308 2.00000
217 -3.9254 2.00000
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236 -3.4848 2.00000
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238 -3.4653 2.00000
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250 -3.1679 2.00000
251 -3.1450 2.00000
252 -3.1325 2.00000
253 -3.1287 2.00000
254 -3.0777 2.00000
255 -3.0707 2.00000
256 -3.0458 2.00000
257 -3.0376 2.00000
258 -3.0327 2.00000
259 -3.0126 2.00000
260 -2.9911 2.00000
261 -2.9692 2.00000
262 -2.9576 2.00000
263 -2.9397 2.00000
264 -2.9170 2.00000
265 -2.8407 2.00000
266 -2.8187 2.00000
267 -2.7744 2.00000
268 -2.7689 2.00000
269 -2.7399 2.00000
270 -2.7240 2.00000
271 -2.7049 2.00000
272 -2.6480 2.00000
273 -2.6279 2.00000
274 -2.6018 2.00000
275 -2.5824 2.00000
276 -2.5578 2.00000
277 -2.5280 2.00000
278 -2.4627 2.00002
279 -2.3646 2.00040
280 -1.9634 2.00581
281 2.6945 -0.00000
282 3.0822 -0.00000
283 3.6742 0.00000
284 4.1232 0.00000
285 4.3577 0.00000
286 4.3848 0.00000
287 4.4999 0.00000
288 4.6414 0.00000
289 4.6964 0.00000
290 4.8949 0.00000
291 4.9691 0.00000
292 5.0825 0.00000
293 5.1398 0.00000
294 5.2376 0.00000
295 5.2657 0.00000
296 5.3551 0.00000
297 5.3814 0.00000
298 5.4396 0.00000
299 5.5659 0.00000
300 5.5908 0.00000
301 5.6600 0.00000
302 5.7211 0.00000
303 5.8144 0.00000
304 5.8616 0.00000
305 5.8933 0.00000
306 5.9786 0.00000
307 6.0239 0.00000
308 6.0687 0.00000
309 6.1541 0.00000
310 6.2031 0.00000
311 6.2151 0.00000
312 6.2619 0.00000
313 6.3325 0.00000
314 6.3533 0.00000
315 6.3765 0.00000
316 6.4194 0.00000
317 6.4520 0.00000
318 6.4902 0.00000
319 6.5017 0.00000
320 6.5586 0.00000
321 6.5940 0.00000
322 6.6159 0.00000
323 6.6230 0.00000
324 6.6618 0.00000
325 6.7027 0.00000
326 6.7123 0.00000
327 6.7623 0.00000
328 6.7843 0.00000
329 6.8185 0.00000
330 6.8476 0.00000
331 6.8756 0.00000
332 6.8944 0.00000
333 6.9153 0.00000
334 6.9516 0.00000
335 6.9981 0.00000
336 7.0030 0.00000
337 7.0430 0.00000
338 7.0768 0.00000
339 7.1091 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1702 2.00000
2 -21.7543 2.00000
3 -21.6775 2.00000
4 -21.6121 2.00000
5 -21.5193 2.00000
6 -21.4933 2.00000
7 -21.4582 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.199 26.791 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.791 37.390 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.985 -0.000 0.000
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-0.001 -0.002 0.000 -0.000 4.281 0.000 -0.000 7.985
-0.004 -0.005 7.985 -0.000 0.000 14.902 -0.001 0.000
-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.901 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.901
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.198 0.011 0.074 -0.081 -0.006 -0.033
-7.077 3.881 -0.116 -0.006 -0.041 0.046 0.003 0.019
0.198 -0.116 5.979 0.059 -0.118 -1.968 -0.015 0.046
0.011 -0.006 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.074 -0.041 -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 57458.97627 57322.37735-68777.93866 -17.59730 333.87691 -103.38847
Hartree 67520.06937 67098.43809-56631.89757 24.01305 332.60689 -14.28337
E(xc) -2611.03121 -2609.52851 -2610.59118 0.74564 -0.16776 -0.27480
Local ************************117520.34959 16.59670 -671.36072 76.85979
n-local -804.44192 -796.05784 -781.78432 -9.84631 -1.19441 -4.01038
augment 336.93562 331.81999 329.07803 -0.23059 0.44669 3.02394
Kinetic 10553.90540 10471.46629 10426.52041 -5.02586 6.38371 45.61711
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.3957790 -25.4876306 -42.6665125 8.6553346 0.5913055 3.5438224
in kB -11.8089227 -18.3572527 -30.7301988 6.2339324 0.4258829 2.5524084
external PRESSURE = -20.2987914 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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0.152E+03 -.121E+03 -.872E+03 -.180E+03 0.126E+03 0.856E+03 0.284E+02 -.568E+01 0.150E+02 -.120E-03 -.471E-03 0.231E-03
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 0.364E-04 0.800E-04 0.140E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.868E-04 -.123E-03 0.673E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.346E-04 0.883E-04 0.777E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.813E-04 0.579E-04 0.667E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.516E-04 0.925E-04 0.548E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.640E-05 -.115E-03 0.747E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.383E-04 0.791E-04 0.123E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.223E-04 0.456E-04 0.901E-04
-.311E+02 0.436E+02 -.302E+02 0.364E+02 -.471E+02 0.260E+02 -.542E+01 0.352E+01 0.425E+01 0.127E-03 -.744E-04 0.202E-04
0.469E+02 0.546E+02 -.940E+02 -.528E+02 -.593E+02 0.906E+02 0.583E+01 0.465E+01 0.343E+01 0.310E-04 0.127E-03 0.133E-03
0.493E+02 -.755E+02 -.144E+03 -.543E+02 0.818E+02 0.143E+03 0.516E+01 -.632E+01 0.643E+00 0.943E-04 -.673E-04 0.664E-04
-.247E+02 0.753E+02 -.160E+03 0.272E+02 -.831E+02 0.161E+03 -.243E+01 0.775E+01 -.366E+00 -.860E-04 0.613E-04 0.161E-03
0.333E+02 -.288E+01 -.195E+03 -.378E+02 0.155E+00 0.202E+03 0.459E+01 0.268E+01 -.629E+01 -.341E-04 -.228E-04 0.102E-03
-.861E+02 -.394E+02 -.147E+03 0.935E+02 0.434E+02 0.146E+03 -.728E+01 -.404E+01 0.285E+00 0.148E-03 -.212E-04 0.247E-04
-.161E+02 -.254E+02 -.196E+03 0.200E+02 0.262E+02 0.204E+03 -.342E+01 -.886E+00 -.808E+01 0.128E-04 -.782E-04 -.322E-04
0.522E+02 -.641E+02 -.191E+03 -.544E+02 0.671E+02 0.197E+03 0.175E+01 -.285E+01 -.655E+01 -.638E-05 -.549E-04 0.291E-04
-----------------------------------------------------------------------------------------------
-.104E+03 -.761E+02 0.616E+02 0.132E-11 -.568E-12 -.284E-12 0.104E+03 0.761E+02 -.616E+02 0.173E-02 -.387E-02 0.348E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 0.005489 0.100361 0.133998
3.60745 1.20693 7.19747 -0.068368 -0.053820 0.007182
2.95382 0.87109 14.27662 0.048796 -0.033734 0.021304
0.94443 3.87244 3.50819 -0.011842 -0.033850 0.054348
0.87618 3.72096 10.83849 -0.169787 0.433560 -0.565624
3.39064 3.61268 5.35788 -0.004701 0.016499 -0.000424
3.33513 3.38827 12.57615 0.202557 -0.111809 -0.272023
1.22142 6.14950 8.95038 -0.104123 -0.208054 0.276551
3.66488 6.08197 7.18600 -0.017334 0.004982 0.123894
3.14263 5.77590 14.40810 0.060694 0.127709 0.377585
1.07195 8.73013 3.43572 0.003407 -0.001781 0.051449
0.82611 8.53496 10.86184 0.372265 -0.182390 0.072000
3.47007 8.49364 5.35472 -0.006085 -0.040930 -0.003425
3.34009 8.19126 12.63567 0.082936 0.078985 -0.178342
6.05402 1.68671 9.06180 0.025672 -0.031643 -0.124578
8.43817 0.96283 7.22206 0.069104 -0.018180 -0.025845
7.90022 1.20810 14.46663 -0.133523 -0.008967 0.042975
5.77992 3.59475 3.48153 0.051831 -0.013996 0.066331
5.81259 4.13731 10.80144 -0.262081 0.806701 -0.130562
8.21829 3.38571 5.37797 0.023852 0.041371 -0.002715
8.13558 3.44459 12.55912 -0.019999 -0.003665 0.005957
6.12592 6.61369 9.02469 -0.060466 -0.058858 0.194725
8.50051 5.89070 7.14882 0.057921 0.032367 0.103656
7.90937 6.41221 15.30418 -0.055620 0.052382 0.108910
5.85112 8.47203 3.45956 0.038197 0.000509 0.082048
5.71534 9.01134 10.85393 0.343517 -0.682147 0.618185
8.31669 8.28469 5.30648 -0.001108 0.006066 -0.027862
8.15762 8.33873 12.77500 -0.065723 -0.045603 0.104600
9.38600 3.77204 15.24646 -0.054344 0.146778 0.090099
5.24603 2.21701 15.26575 0.054805 0.000028 0.138688
5.64041 5.00868 16.78305 -0.255326 0.197387 0.358734
0.66226 0.16681 2.42295 -0.010087 -0.011015 -0.011899
0.75887 0.29854 10.27441 -0.104602 -0.002941 -0.063464
2.90234 2.36454 6.28998 0.000522 0.026880 -0.003278
2.94365 1.83116 12.94938 -0.041765 -0.084994 -0.040671
1.46938 2.63659 2.52250 0.010112 0.029464 -0.019219
1.48663 2.71351 9.72389 -0.027600 -0.185708 -0.122052
4.03951 4.78911 6.27773 0.019689 -0.094271 -0.047122
3.46400 4.27877 13.93324 -0.071268 -0.095473 0.025790
4.49760 3.02877 4.31449 0.043038 -0.020422 -0.028864
4.33448 3.67200 11.26242 -0.470571 -0.665146 1.226403
2.13493 4.26225 4.55615 -0.055621 0.022231 -0.019164
1.90574 3.96927 12.03025 -0.051148 0.023993 0.037421
2.56977 0.70314 8.34894 0.037691 -0.005380 -0.050724
1.47253 0.70160 14.93315 -0.059073 0.022194 0.033927
0.10127 1.42851 7.87645 -0.046454 0.019544 -0.059250
8.73537 2.25078 15.42792 0.089183 -0.002450 0.001223
0.45962 5.08884 2.57202 -0.005643 0.000016 -0.004618
0.65559 5.15467 10.10537 -0.260146 0.172759 -0.463673
2.96912 7.25033 6.28584 -0.017071 0.068609 -0.048253
3.68436 6.71890 13.20104 0.006924 0.016738 -0.214425
1.58035 7.44972 2.50044 0.007663 -0.014360 -0.015879
1.36834 7.60243 9.65692 -0.037194 0.114597 -0.001981
4.07443 9.68731 6.28742 0.019405 -0.048793 -0.017250
3.65111 9.20993 13.85917 0.001738 0.030426 0.042122
4.60886 7.90561 4.34981 0.032034 0.003539 -0.014132
4.25067 8.49844 11.33230 0.238085 0.088482 -0.209384
2.24022 9.12930 4.50392 -0.040728 0.024926 -0.014588
1.79305 8.41775 12.17545 -0.126050 0.036351 -0.066079
2.66471 5.64461 8.39878 0.067505 0.023601 -0.100848
0.24468 6.27738 7.66230 -0.025490 0.060710 -0.106700
8.95681 5.23598 15.91051 0.028196 0.170769 -0.039954
5.40179 9.64412 2.45033 0.005067 -0.012748 -0.021384
5.57307 0.80063 10.34514 0.088070 -0.039054 0.209368
7.93010 1.91788 6.01076 -0.027865 0.041883 0.001115
7.62406 1.95896 13.03066 -0.008091 0.012559 0.010871
6.30340 2.32626 2.53849 -0.015227 0.014191 -0.015955
6.38445 3.18246 9.61212 0.080342 -0.086283 0.134386
8.53081 4.35370 6.64493 -0.010036 -0.108052 -0.074795
8.96374 4.17918 13.72504 0.011525 0.004685 -0.019470
9.46665 3.22759 4.35691 0.072890 -0.025729 -0.039735
9.18737 3.20005 11.41404 1.180543 -0.340664 -1.828085
6.94432 3.96806 4.55966 -0.064289 0.016464 -0.025917
6.85071 4.25640 12.05081 -0.012891 0.041372 -0.026750
7.35881 0.96868 8.43178 -0.067594 0.019458 0.036629
6.48635 1.07372 15.30186 -0.195928 0.057968 -0.035392
4.91743 1.83061 7.91856 0.044597 0.006581 0.038928
3.82396 1.46533 15.53337 0.019339 0.058758 -0.155760
5.36508 4.78358 2.47861 -0.008472 0.010365 -0.041552
5.69316 5.66081 10.26478 -0.190588 0.084454 -0.377187
8.01512 6.79763 5.89224 -0.031993 0.057217 -0.036754
8.07396 6.99282 13.73886 0.026093 0.012745 0.173802
6.34351 7.18914 2.52059 0.008147 0.007154 -0.019167
6.28342 8.11344 9.62901 -0.008647 0.095737 -0.116231
8.63301 9.22321 6.59846 0.009120 -0.044843 -0.019750
8.58869 9.53698 13.93083 -0.025897 -0.000929 0.001359
9.56397 8.15141 4.28599 0.081369 -0.023085 -0.027032
9.09184 8.09275 11.38789 -0.853656 0.329553 1.947910
7.04670 8.88143 4.49138 -0.080203 0.045360 -0.043861
6.72178 8.83580 12.16312 -0.033220 0.042191 -0.028868
7.52852 6.07982 8.43060 -0.000482 -0.014484 -0.051463
6.43654 5.75116 15.50114 0.008933 -0.025166 0.185557
5.03364 6.65883 7.83177 -0.023091 0.016727 -0.091514
4.00382 5.85642 15.81330 -0.012278 -0.092766 -0.288929
5.29804 3.45782 16.29189 0.143406 0.048612 0.067097
5.26722 2.67933 13.67051 0.031779 -0.074359 0.146512
8.11665 7.62906 16.39729 0.051442 0.046784 -0.154218
1.16759 3.58143 15.76659 0.049802 0.042260 -0.020062
1.64563 6.32059 14.71837 -0.293586 0.120069 -0.068367
6.78626 4.70219 17.97483 0.240220 0.023265 -0.181255
4.57544 5.79433 17.93879 0.273328 -0.531112 -0.901184
0.96997 1.11061 2.51920 0.001826 -0.015857 -0.005973
1.91101 2.92067 1.70578 0.005972 -0.015783 0.007416
0.89969 5.98315 2.57297 0.006729 0.002752 -0.000140
2.01151 7.69841 1.66639 -0.002003 -0.011038 0.024740
5.73694 0.83651 2.53741 0.005030 -0.011122 -0.021088
6.67964 2.59178 1.68331 0.003240 -0.010869 0.009204
5.73957 5.70577 2.54378 0.014170 0.012975 -0.000950
6.73312 7.44186 1.66745 0.008857 -0.017574 0.018567
5.96840 2.21839 13.15253 -0.081372 0.069371 0.033308
0.79435 0.14939 14.50156 -0.073387 -0.037287 -0.011529
7.49028 8.36921 16.29277 0.126264 -0.038737 0.091616
1.43935 2.64036 15.79646 0.025797 0.008925 0.012572
1.12319 5.98424 15.46892 0.071453 -0.042724 0.019219
7.62411 5.18685 17.91877 0.107130 -0.058524 -0.052305
4.95896 5.88598 18.81040 0.439092 -0.062967 0.619668
3.75252 6.24765 16.69694 -0.422667 0.150190 -0.272460
-----------------------------------------------------------------------------------
total drift: 0.063136 0.013452 0.036183
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1095231945 eV
energy without entropy= -846.1212589347 energy(sigma->0) = -846.11343511
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.988 0.505 2.124
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.531 2.152
6 0.619 0.975 0.509 2.103
7 0.607 0.933 0.479 2.019
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.994 0.514 2.136
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.114
13 0.619 0.975 0.508 2.102
14 0.625 0.993 0.523 2.142
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.474 2.043
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.931 0.455 2.004
25 0.629 0.983 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.598 0.886 0.427 1.911
29 0.624 0.962 0.480 2.065
30 0.621 0.958 0.481 2.060
31 0.593 0.873 0.420 1.886
32 1.238 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 1.236 2.982 0.006 4.223
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 3.009 0.006 4.253
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.009 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.237 2.966 0.006 4.208
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 1.236 2.996 0.006 4.239
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 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.240 2.951 0.006 4.196
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.989 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 3.001 0.005 4.239
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 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.240 2.950 0.006 4.196
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.221
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.959 0.004 4.192
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 2.999 0.005 4.236
86 1.233 2.946 0.005 4.184
87 1.229 3.009 0.004 4.242
88 1.238 2.954 0.006 4.198
89 1.233 2.995 0.005 4.233
90 1.229 2.982 0.004 4.215
91 1.231 3.007 0.005 4.244
92 1.240 2.968 0.006 4.214
93 1.231 3.007 0.005 4.242
94 1.235 2.999 0.008 4.242
95 1.227 2.992 0.004 4.223
96 1.246 2.976 0.010 4.232
97 1.245 2.947 0.011 4.203
98 1.245 2.958 0.011 4.214
99 1.241 2.970 0.010 4.221
100 1.244 2.950 0.010 4.205
101 1.245 2.947 0.010 4.203
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 0.153
111 0.149 0.006 0.000 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.161
116 0.159 0.006 0.000 0.165
117 0.138 0.006 0.000 0.144
--------------------------------------------------
tot 108.08 239.25 16.06 363.39
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): 1063.714
User time (sec): 876.011
System time (sec): 187.704
Elapsed time (sec): 1064.119
Maximum memory used (kb): 942716.
Average memory used (kb): N/A
Minor page faults: 296688
Major page faults: 0
Voluntary context switches: 22229