./iterations/neb0_image06_iter53_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 13:56:56
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 78 1.64 35 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 0.343 0.347 0.536- 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 0.322 0.592 0.615- 39 1.61 99 1.63 51 1.63 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 1.63
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- 57 1.61 51 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 0.810 0.124 0.618- 66 1.65 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 0.354 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 0.659 0.654- 92 1.62 97 1.64 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 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.538 0.228 0.652- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.578 0.514 0.716- 95 1.66 92 1.68 100 1.69 101 1.74 94 2.07
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 0.552- 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 0.594- 10 1.61 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 0.195 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 0.638- 111 0.98 3 1.63
46 0.010 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.231 0.659- 17 1.65 29 1.67
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 0.689 0.563- 14 1.62 10 1.63
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- 3 1.62 14 1.62
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 0.184 0.864 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 0.920 0.538 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 1.65
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 0.665 0.111 0.653- 17 1.65 30 1.68
77 0.505 0.188 0.338- 15 1.62 2 1.62
78 0.392 0.151 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 0.587- 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 0.880 0.978 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 0.689 0.907 0.519- 28 1.64 26 1.66
91 0.773 0.624 0.360- 22 1.61 23 1.62
92 0.662 0.590 0.662- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.411 0.600 0.675- 117 1.02 10 1.65 31 2.07
95 0.545 0.354 0.696- 30 1.61 31 1.66
96 0.541 0.275 0.584- 110 0.99 30 1.66
97 0.834 0.784 0.700- 112 0.97 24 1.64
98 0.120 0.368 0.673- 113 0.98 29 1.63
99 0.168 0.650 0.628- 114 0.97 10 1.63
100 0.698 0.483 0.767- 115 0.97 31 1.69
101 0.469 0.592 0.765- 116 0.98 31 1.74
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 0.612 0.228 0.562- 96 0.99
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.859 0.696- 97 0.97
113 0.148 0.271 0.674- 98 0.98
114 0.116 0.614 0.660- 99 0.97
115 0.784 0.532 0.764- 100 0.97
116 0.511 0.604 0.803- 101 0.98
117 0.382 0.643 0.713- 94 1.02
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
0.302783530 0.089051410 0.609301090
0.096921040 0.397404880 0.149745330
0.089916880 0.381858980 0.462636230
0.347960300 0.370746880 0.228698520
0.342536960 0.347014910 0.536324590
0.125347140 0.631085870 0.382042970
0.376103820 0.624155860 0.306731090
0.321906920 0.592353080 0.614833620
0.110007700 0.895919560 0.146652340
0.084778990 0.875891090 0.463632970
0.356111730 0.871650610 0.228563860
0.343099800 0.840961600 0.539080300
0.621287120 0.173096820 0.386798770
0.865957960 0.098809740 0.308270210
0.810312930 0.124213780 0.617628220
0.593157620 0.368907190 0.148607390
0.596510680 0.424586610 0.461054590
0.843393330 0.347455170 0.229556220
0.834837330 0.353571410 0.536011140
0.628665820 0.678722650 0.385214770
0.872355410 0.604526520 0.305144270
0.811719850 0.658838820 0.653661480
0.600464210 0.869432800 0.147669780
0.586530870 0.924778820 0.463295060
0.853490920 0.850206790 0.226504610
0.836855210 0.856142400 0.545342440
0.963018210 0.387611060 0.650823260
0.538064730 0.227748210 0.651860730
0.578015310 0.513921240 0.716161560
0.067963660 0.017118220 0.103422470
0.077878230 0.030636940 0.438558770
0.297849850 0.242658180 0.268484810
0.301944790 0.187536670 0.552456390
0.150793550 0.270577460 0.107671660
0.152563290 0.278471070 0.415059810
0.414549870 0.491477590 0.267962230
0.354513010 0.438557260 0.594334900
0.461561620 0.310824300 0.184162140
0.444820840 0.376834910 0.480731430
0.219094880 0.437408230 0.194477140
0.195412750 0.407323380 0.513520180
0.263719420 0.072158670 0.356370560
0.150533350 0.072248290 0.637642150
0.010392970 0.146599630 0.336202620
0.896891690 0.230913420 0.658592180
0.047168040 0.522236800 0.109785680
0.067279450 0.528992750 0.431343270
0.304702730 0.744057370 0.268308350
0.378052000 0.689465930 0.563000980
0.162181720 0.764518770 0.106730200
0.140424710 0.780191060 0.412201340
0.418134260 0.994148900 0.268375910
0.374992170 0.945048970 0.591571920
0.472979340 0.811304180 0.185669740
0.436220550 0.872142610 0.483714140
0.229900540 0.936883940 0.192247800
0.183858980 0.863942850 0.519735720
0.273463250 0.579271410 0.358498040
0.025109600 0.644209200 0.327061960
0.919626680 0.537889230 0.679291010
0.554352810 0.989716900 0.104591160
0.571930130 0.082164120 0.441577700
0.813818180 0.196820070 0.256566700
0.782077840 0.201297450 0.556219480
0.646879780 0.238729830 0.108354280
0.655196980 0.326596900 0.410288960
0.875465000 0.446794050 0.283635980
0.919924370 0.428823270 0.585754840
0.971504110 0.331227680 0.185972760
0.942843530 0.328401110 0.487203130
0.712653070 0.407217350 0.194626860
0.703056790 0.436989980 0.514333680
0.755190000 0.099409530 0.359906590
0.665132090 0.110798670 0.653311340
0.504645980 0.187864810 0.338000330
0.391785240 0.150694250 0.662899510
0.550585220 0.490909950 0.105798450
0.584254040 0.580934560 0.438147600
0.822542890 0.697598710 0.251507750
0.828533430 0.718088470 0.586622340
0.650995670 0.737777510 0.107590430
0.644828700 0.832632490 0.411010140
0.885953380 0.946521790 0.281652410
0.880418550 0.978494990 0.594836370
0.981491860 0.836529810 0.182945380
0.933039520 0.830509240 0.486086910
0.723159970 0.911446640 0.191712540
0.689457060 0.906861020 0.519078300
0.772605710 0.623934630 0.359856240
0.661528230 0.590003090 0.662010550
0.516571310 0.683355240 0.334295690
0.411473960 0.599861960 0.674574500
0.544988760 0.354107360 0.695747280
0.540603690 0.275430560 0.583701680
0.834189280 0.783943490 0.699870830
0.119824980 0.367935410 0.672990920
0.168381630 0.649544670 0.628286190
0.698004670 0.482722090 0.766742570
0.469094890 0.591506210 0.765489850
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
0.612171900 0.227825810 0.561505040
0.081347650 0.015277750 0.618961620
0.769282310 0.859097990 0.695702630
0.147692060 0.271317930 0.674238340
0.116093150 0.613770480 0.660393150
0.783831940 0.532240670 0.764271640
0.511454000 0.604062670 0.803071190
0.382473660 0.643079020 0.712529180
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
0.30278353 0.08905141 0.60930109
0.09692104 0.39740488 0.14974533
0.08991688 0.38185898 0.46263623
0.34796030 0.37074688 0.22869852
0.34253696 0.34701491 0.53632459
0.12534714 0.63108587 0.38204297
0.37610382 0.62415586 0.30673109
0.32190692 0.59235308 0.61483362
0.11000770 0.89591956 0.14665234
0.08477899 0.87589109 0.46363297
0.35611173 0.87165061 0.22856386
0.34309980 0.84096160 0.53908030
0.62128712 0.17309682 0.38679877
0.86595796 0.09880974 0.30827021
0.81031293 0.12421378 0.61762822
0.59315762 0.36890719 0.14860739
0.59651068 0.42458661 0.46105459
0.84339333 0.34745517 0.22955622
0.83483733 0.35357141 0.53601114
0.62866582 0.67872265 0.38521477
0.87235541 0.60452652 0.30514427
0.81171985 0.65883882 0.65366148
0.60046421 0.86943280 0.14766978
0.58653087 0.92477882 0.46329506
0.85349092 0.85020679 0.22650461
0.83685521 0.85614240 0.54534244
0.96301821 0.38761106 0.65082326
0.53806473 0.22774821 0.65186073
0.57801531 0.51392124 0.71616156
0.06796366 0.01711822 0.10342247
0.07787823 0.03063694 0.43855877
0.29784985 0.24265818 0.26848481
0.30194479 0.18753667 0.55245639
0.15079355 0.27057746 0.10767166
0.15256329 0.27847107 0.41505981
0.41454987 0.49147759 0.26796223
0.35451301 0.43855726 0.59433490
0.46156162 0.31082430 0.18416214
0.44482084 0.37683491 0.48073143
0.21909488 0.43740823 0.19447714
0.19541275 0.40732338 0.51352018
0.26371942 0.07215867 0.35637056
0.15053335 0.07224829 0.63764215
0.01039297 0.14659963 0.33620262
0.89689169 0.23091342 0.65859218
0.04716804 0.52223680 0.10978568
0.06727945 0.52899275 0.43134327
0.30470273 0.74405737 0.26830835
0.37805200 0.68946593 0.56300098
0.16218172 0.76451877 0.10673020
0.14042471 0.78019106 0.41220134
0.41813426 0.99414890 0.26837591
0.37499217 0.94504897 0.59157192
0.47297934 0.81130418 0.18566974
0.43622055 0.87214261 0.48371414
0.22990054 0.93688394 0.19224780
0.18385898 0.86394285 0.51973572
0.27346325 0.57927141 0.35849804
0.02510960 0.64420920 0.32706196
0.91962668 0.53788923 0.67929101
0.55435281 0.98971690 0.10459116
0.57193013 0.08216412 0.44157770
0.81381818 0.19682007 0.25656670
0.78207784 0.20129745 0.55621948
0.64687978 0.23872983 0.10835428
0.65519698 0.32659690 0.41028896
0.87546500 0.44679405 0.28363598
0.91992437 0.42882327 0.58575484
0.97150411 0.33122768 0.18597276
0.94284353 0.32840111 0.48720313
0.71265307 0.40721735 0.19462686
0.70305679 0.43698998 0.51433368
0.75519000 0.09940953 0.35990659
0.66513209 0.11079867 0.65331134
0.50464598 0.18786481 0.33800033
0.39178524 0.15069425 0.66289951
0.55058522 0.49090995 0.10579845
0.58425404 0.58093456 0.43814760
0.82254289 0.69759871 0.25150775
0.82853343 0.71808847 0.58662234
0.65099567 0.73777751 0.10759043
0.64482870 0.83263249 0.41101014
0.88595338 0.94652179 0.28165241
0.88041855 0.97849499 0.59483637
0.98149186 0.83652981 0.18294538
0.93303952 0.83050924 0.48608691
0.72315997 0.91144664 0.19171254
0.68945706 0.90686102 0.51907830
0.77260571 0.62393463 0.35985624
0.66152823 0.59000309 0.66201055
0.51657131 0.68335524 0.33429569
0.41147396 0.59986196 0.67457450
0.54498876 0.35410736 0.69574728
0.54060369 0.27543056 0.58370168
0.83418928 0.78394349 0.69987083
0.11982498 0.36793541 0.67299092
0.16838163 0.64954467 0.62828619
0.69800467 0.48272209 0.76674257
0.46909489 0.59150621 0.76548985
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
0.61217190 0.22782581 0.56150504
0.08134765 0.01527775 0.61896162
0.76928231 0.85909799 0.69570263
0.14769206 0.27131793 0.67423834
0.11609315 0.61377048 0.66039315
0.78383194 0.53224067 0.76427164
0.51145400 0.60406267 0.80307119
0.38247366 0.64307902 0.71252918
position of ions in cartesian coordinates (Angst):
1.21357544 1.26638557 9.04507208
3.60745426 1.20693109 7.19746544
2.95041961 0.86774544 14.27451096
0.94442963 3.87244032 3.50818567
0.87617885 3.72095610 10.83849355
3.39063651 3.61267624 5.35787574
3.33778975 3.38142433 12.56484087
1.22142264 6.14950266 8.95038045
3.66487598 6.08197443 7.18599782
3.13676404 5.77207796 14.40412530
1.07195023 8.73012689 3.43572409
0.82611361 8.53496307 10.86184486
3.47006665 8.49364247 5.35472097
3.34327424 8.19459894 12.62940076
6.05402051 1.68671081 9.06179781
8.43817147 0.96283373 7.22205583
7.89594849 1.21037882 14.46959630
5.77991766 3.59474971 3.48152638
5.81259095 4.13730780 10.80143940
8.21829449 3.38571436 5.37796966
8.13492209 3.44531296 12.55749746
6.12592092 6.61369069 9.02468836
8.50051027 5.89069986 7.14882231
7.90965797 6.41993629 15.31377198
5.85111541 8.47203142 3.45956035
5.71534449 9.01134075 10.85392841
8.31668864 8.28468703 5.30647752
8.15458496 8.34252551 12.77610817
9.38395760 3.77700620 15.24727907
5.24307491 2.21925144 15.27158459
5.63236615 5.00781302 16.77800386
0.66225965 0.16680541 2.42294853
0.75887039 0.29853615 10.27441452
2.90234425 2.36453896 6.28997621
2.94224666 1.82741732 12.94277152
1.46938061 2.63659336 2.52249720
1.48662552 2.71351122 9.72388841
4.03950659 4.78911491 6.27773338
3.45448821 4.27344228 13.92388785
4.49760412 3.02877144 4.31449168
4.33447661 3.67199995 11.26242211
2.13493062 4.26224576 4.55614820
1.90416437 3.96908936 12.03058645
2.56976642 0.70313717 8.34893544
1.46684513 0.70401046 14.93847624
0.10127243 1.42851371 7.87644740
8.73959963 2.25009426 15.42928684
0.45962048 5.08884249 2.57202378
0.65559249 5.15467463 10.10537210
2.96912091 7.25033311 6.28584217
3.68385966 6.71837665 13.18980680
1.58035058 7.44971554 2.50044097
1.36834331 7.60243135 9.65692109
4.07443403 9.68730501 6.28742494
3.65404370 9.20885958 13.85915764
4.60886204 7.90560755 4.34981125
4.25067263 8.49843668 11.33230008
2.24022443 9.12929691 4.50391994
1.79158074 8.41853559 12.17620213
2.66471342 5.64460599 8.39877736
0.24467598 6.27738059 7.66230294
8.96113665 5.24136478 15.91421241
5.40179117 9.64411818 2.45032823
5.57307020 0.80063348 10.34514105
7.93010477 1.91787774 6.01076255
7.62081674 1.96150677 13.03093199
6.30340358 2.32625986 2.53848940
6.38444904 3.18246470 9.61211846
8.53081111 4.35370420 6.64493298
8.96403744 4.17859117 13.72287695
9.46664693 3.22758851 4.35691031
9.18736907 3.20004550 11.41403902
6.94431956 3.96805617 4.55965580
6.85081034 4.25817020 12.04964487
7.35881302 0.96867827 8.43177642
6.48125993 1.07965770 15.30556901
4.91743192 1.83061483 7.91856357
3.81768075 1.46841299 15.53019759
5.36507857 4.78358364 2.47861223
5.69315833 5.66081225 10.26478177
8.01512113 6.79762506 5.89224308
8.07349487 6.99728384 13.74320046
6.34351013 7.18914015 2.52059417
6.28341720 8.11343742 9.62901404
8.63301324 9.22321121 6.59846253
8.57908009 9.53476830 13.93563613
9.56397076 8.15141416 4.28598582
9.09183566 8.09274780 11.38788858
7.04670216 8.88142772 4.49138004
6.71829022 8.83674397 12.16080031
7.52851727 6.07981869 8.43059684
6.44614276 5.74917891 15.50937132
5.03363615 6.65883213 7.83177245
4.00953394 5.84524689 15.80371552
5.31054487 3.45053543 16.29974464
5.26781535 2.68388351 13.67477617
8.12860728 7.63899623 16.39634985
1.16761295 3.58528037 15.76661592
1.64076448 6.32937112 14.71928781
6.80158087 4.70379852 17.96299957
4.57101072 5.76382579 17.93365125
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
5.96519889 2.22000760 13.15476040
0.79267753 0.14887128 14.50083477
7.49613300 8.37132573 16.29869859
1.43915869 2.64380873 15.79584007
1.13124880 5.98077596 15.47147939
7.63790925 5.18632341 17.90511141
4.98377144 5.88617996 18.81409486
3.72694573 6.26636776 16.69290562
--------------------------------------------------------------------------------------------------------
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 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4238666E+04 (-0.2386117E+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 = 46007.37635884
-Hartree energ DENC = -76116.57381584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18599621
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01218513
eigenvalues EBANDS = -1925.36994425
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.66632625 eV
energy without entropy = 4238.67851137 energy(sigma->0) = 4238.67038795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4667006E+04 (-0.4569965E+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 = 46007.37635884
-Hartree energ DENC = -76116.57381584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18599621
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02121340
eigenvalues EBANDS = -6592.40907626
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.33940724 eV
energy without entropy = -428.36062064 energy(sigma->0) = -428.34647837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139504E+03 (-0.5117034E+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 = 46007.37635884
-Hartree energ DENC = -76116.57381584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18599621
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01883919
eigenvalues EBANDS = -7106.35711683
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.28982202 eV
energy without entropy = -942.30866121 energy(sigma->0) = -942.29610175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1227158E+02 (-0.1222549E+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 = 46007.37635884
-Hartree energ DENC = -76116.57381584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18599621
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01902061
eigenvalues EBANDS = -7118.62887709
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.56140087 eV
energy without entropy = -954.58042147 energy(sigma->0) = -954.56774107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3969058E+00 (-0.3963531E+00)
number of electron 560.0000258 magnetization
augmentation part 51.8896154 magnetization
Broyden mixing:
rms(total) = 0.81099E+01 rms(broyden)= 0.81043E+01
rms(prec ) = 0.84218E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.37635884
-Hartree energ DENC = -76116.57381584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18599621
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01879115
eigenvalues EBANDS = -7119.02555340
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.95830663 eV
energy without entropy = -954.97709778 energy(sigma->0) = -954.96457035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079300E+03 (-0.4698793E+02)
number of electron 560.0000224 magnetization
augmentation part 42.2543676 magnetization
Broyden mixing:
rms(total) = 0.37511E+01 rms(broyden)= 0.37488E+01
rms(prec ) = 0.37840E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
1.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.37635884
-Hartree energ DENC = -77429.40343456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.94025468
PAW double counting = 45829.06290901 -45432.40343930
entropy T*S EENTRO = 0.01168172
eigenvalues EBANDS = -5758.32978168
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02828031 eV
energy without entropy = -847.03996203 energy(sigma->0) = -847.03217421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4590374E+00 (-0.1454807E+01)
number of electron 560.0000222 magnetization
augmentation part 41.5686961 magnetization
Broyden mixing:
rms(total) = 0.14570E+01 rms(broyden)= 0.14568E+01
rms(prec ) = 0.14854E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.2762 1.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.37635884
-Hartree energ DENC = -77644.12095555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.03477137
PAW double counting = 65364.50795848 -64967.52946955
entropy T*S EENTRO = 0.01160527
eigenvalues EBANDS = -5554.56668273
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56924288 eV
energy without entropy = -846.58084815 energy(sigma->0) = -846.57311131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3511423E+00 (-0.9635562E-01)
number of electron 560.0000223 magnetization
augmentation part 41.7835987 magnetization
Broyden mixing:
rms(total) = 0.59680E+00 rms(broyden)= 0.59679E+00
rms(prec ) = 0.61468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
1.0845 1.0845 2.5031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.37635884
-Hartree energ DENC = -77747.61402051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.95235303
PAW double counting = 75264.30347461 -74867.37423071
entropy T*S EENTRO = 0.01160897
eigenvalues EBANDS = -5454.59081583
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21810061 eV
energy without entropy = -846.22970958 energy(sigma->0) = -846.22197027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.6818205E-01 (-0.4221591E-01)
number of electron 560.0000223 magnetization
augmentation part 41.7080654 magnetization
Broyden mixing:
rms(total) = 0.86335E-01 rms(broyden)= 0.86291E-01
rms(prec ) = 0.98959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5002
2.5177 1.0366 1.0366 1.4098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.37635884
-Hartree energ DENC = -77881.60437786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88850512
PAW double counting = 83135.14652079 -82738.78168798
entropy T*S EENTRO = 0.01160558
eigenvalues EBANDS = -5325.90401404
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14991856 eV
energy without entropy = -846.16152414 energy(sigma->0) = -846.15378708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.3803232E-02 (-0.6835754E-02)
number of electron 560.0000223 magnetization
augmentation part 41.6658493 magnetization
Broyden mixing:
rms(total) = 0.57438E-01 rms(broyden)= 0.57408E-01
rms(prec ) = 0.68039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3952
2.5578 1.6791 1.0241 1.0241 0.6907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.37635884
-Hartree energ DENC = -77908.96711112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44422055
PAW double counting = 82678.29441867 -82281.88925353
entropy T*S EENTRO = 0.01160396
eigenvalues EBANDS = -5299.13352370
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14611533 eV
energy without entropy = -846.15771929 energy(sigma->0) = -846.14998332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.5641158E-02 (-0.6822183E-03)
number of electron 560.0000223 magnetization
augmentation part 41.6792638 magnetization
Broyden mixing:
rms(total) = 0.31879E-01 rms(broyden)= 0.31875E-01
rms(prec ) = 0.43432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4826
2.4905 2.2953 1.0335 1.0335 1.0213 1.0213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.37635884
-Hartree energ DENC = -77923.52044044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57435015
PAW double counting = 82468.96841890 -82072.47541654
entropy T*S EENTRO = 0.01160611
eigenvalues EBANDS = -5284.79252218
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14047417 eV
energy without entropy = -846.15208027 energy(sigma->0) = -846.14434287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.5278383E-02 (-0.7385531E-03)
number of electron 560.0000223 magnetization
augmentation part 41.6793580 magnetization
Broyden mixing:
rms(total) = 0.12449E-01 rms(broyden)= 0.12436E-01
rms(prec ) = 0.23566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5068
2.9499 2.5136 1.1511 1.1511 0.9164 0.9326 0.9326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.37635884
-Hartree energ DENC = -77945.77223948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73235757
PAW double counting = 82141.63705067 -81745.07426372
entropy T*S EENTRO = 0.01161289
eigenvalues EBANDS = -5262.76324355
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13519579 eV
energy without entropy = -846.14680868 energy(sigma->0) = -846.13906675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.8511504E-04 (-0.4913484E-03)
number of electron 560.0000223 magnetization
augmentation part 41.6850517 magnetization
Broyden mixing:
rms(total) = 0.14761E-01 rms(broyden)= 0.14755E-01
rms(prec ) = 0.19825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5129
3.1606 2.5382 1.1653 1.1653 1.1511 1.1511 0.8858 0.8858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.37635884
-Hartree energ DENC = -77962.85310101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81741564
PAW double counting = 82055.75248712 -81659.13916198
entropy T*S EENTRO = 0.01162111
eigenvalues EBANDS = -5245.81790139
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13511067 eV
energy without entropy = -846.14673178 energy(sigma->0) = -846.13898437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3176351E-02 (-0.3429489E-03)
number of electron 560.0000223 magnetization
augmentation part 41.6829025 magnetization
Broyden mixing:
rms(total) = 0.10154E-01 rms(broyden)= 0.10144E-01
rms(prec ) = 0.13477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6368
3.6235 2.4314 2.4314 1.1387 1.1387 0.9805 0.9805 1.0032 1.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.37635884
-Hartree energ DENC = -77973.77642797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85732738
PAW double counting = 82107.39855871 -81710.78568037
entropy T*S EENTRO = 0.01162416
eigenvalues EBANDS = -5234.93721877
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.13828702 eV
energy without entropy = -846.14991119 energy(sigma->0) = -846.14216174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.5120435E-02 (-0.1448861E-03)
number of electron 560.0000223 magnetization
augmentation part 41.6818661 magnetization
Broyden mixing:
rms(total) = 0.41532E-02 rms(broyden)= 0.41466E-02
rms(prec ) = 0.58221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7515
5.1235 2.7809 2.4787 1.0842 1.0842 1.1053 1.1053 0.9150 0.9189 0.9189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.37635884
-Hartree energ DENC = -77985.56623715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89131479
PAW double counting = 82219.66049843 -81823.05447257
entropy T*S EENTRO = 0.01163415
eigenvalues EBANDS = -5223.17967494
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14340746 eV
energy without entropy = -846.15504161 energy(sigma->0) = -846.14728551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2246019E-02 (-0.5685675E-04)
number of electron 560.0000223 magnetization
augmentation part 41.6794754 magnetization
Broyden mixing:
rms(total) = 0.38193E-02 rms(broyden)= 0.38174E-02
rms(prec ) = 0.44788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7090
5.4713 2.7587 2.4825 1.0935 1.0935 0.9251 0.9251 1.0400 1.0400 0.9848
0.9848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.37635884
-Hartree energ DENC = -77990.33397102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90194897
PAW double counting = 82220.67752189 -81824.07685042
entropy T*S EENTRO = 0.01163762
eigenvalues EBANDS = -5218.41947036
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14565348 eV
energy without entropy = -846.15729110 energy(sigma->0) = -846.14953268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1060135E-02 (-0.1646275E-04)
number of electron 560.0000223 magnetization
augmentation part 41.6801932 magnetization
Broyden mixing:
rms(total) = 0.23580E-02 rms(broyden)= 0.23569E-02
rms(prec ) = 0.28957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7726
5.9252 2.7510 2.4574 1.5299 1.5299 1.1086 1.1086 0.9906 0.9422 0.9422
0.9927 0.9927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.37635884
-Hartree energ DENC = -77991.12553168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89563601
PAW double counting = 82207.62230603 -81811.02027028
entropy T*S EENTRO = 0.01163734
eigenvalues EBANDS = -5217.62402086
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14671361 eV
energy without entropy = -846.15835095 energy(sigma->0) = -846.15059273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.1077509E-02 (-0.4323671E-05)
number of electron 560.0000223 magnetization
augmentation part 41.6802226 magnetization
Broyden mixing:
rms(total) = 0.10684E-02 rms(broyden)= 0.10678E-02
rms(prec ) = 0.14779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8895
7.2266 3.2274 2.5280 2.3827 0.9637 0.9637 1.1800 1.1800 0.8829 1.0249
1.0249 0.9891 0.9891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.37635884
-Hartree energ DENC = -77991.88221922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89235196
PAW double counting = 82196.77906137 -81800.17863351
entropy T*S EENTRO = 0.01163762
eigenvalues EBANDS = -5216.86351918
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14779112 eV
energy without entropy = -846.15942875 energy(sigma->0) = -846.15167033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.6004709E-03 (-0.3012766E-05)
number of electron 560.0000223 magnetization
augmentation part 41.6804083 magnetization
Broyden mixing:
rms(total) = 0.80318E-03 rms(broyden)= 0.80282E-03
rms(prec ) = 0.95708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8746
7.3631 3.2730 2.5262 2.4321 1.3203 1.3203 0.9935 0.9935 1.0584 1.0584
1.0935 1.0026 0.9046 0.9046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.37635884
-Hartree energ DENC = -77992.40743483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88872770
PAW double counting = 82193.40490604 -81796.80545514
entropy T*S EENTRO = 0.01163834
eigenvalues EBANDS = -5216.33430353
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14839159 eV
energy without entropy = -846.16002993 energy(sigma->0) = -846.15227104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2535
total energy-change (2. order) :-0.1318003E-03 (-0.2712973E-05)
number of electron 560.0000223 magnetization
augmentation part 41.6803146 magnetization
Broyden mixing:
rms(total) = 0.65654E-03 rms(broyden)= 0.65557E-03
rms(prec ) = 0.74471E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8220
7.4811 3.3302 2.6367 2.4509 1.1974 1.1974 1.1065 1.1065 0.9779 0.9031
0.9031 1.0520 1.0520 0.9674 0.9674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.37635884
-Hartree energ DENC = -77992.43023706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89013126
PAW double counting = 82193.11792131 -81796.51797489
entropy T*S EENTRO = 0.01163875
eigenvalues EBANDS = -5216.31353260
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14852339 eV
energy without entropy = -846.16016215 energy(sigma->0) = -846.15240298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5038078E-04 (-0.3873292E-06)
number of electron 560.0000223 magnetization
augmentation part 41.6804438 magnetization
Broyden mixing:
rms(total) = 0.39721E-03 rms(broyden)= 0.39709E-03
rms(prec ) = 0.46718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8743
7.6897 3.7071 2.7151 2.4458 1.6010 1.6010 1.1186 1.1186 0.9953 0.9953
1.1244 1.0807 1.0807 0.8759 0.9202 0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.37635884
-Hartree energ DENC = -77992.42329670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88941948
PAW double counting = 82192.27629361 -81795.67564814
entropy T*S EENTRO = 0.01163866
eigenvalues EBANDS = -5216.32051052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14857377 eV
energy without entropy = -846.16021244 energy(sigma->0) = -846.15245333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.5442804E-04 (-0.3831709E-06)
number of electron 560.0000223 magnetization
augmentation part 41.6804075 magnetization
Broyden mixing:
rms(total) = 0.19263E-03 rms(broyden)= 0.19237E-03
rms(prec ) = 0.23100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9091
8.1229 4.5020 2.8804 2.4927 1.9144 1.0397 1.0397 0.9871 0.9871 1.3100
1.3100 1.1431 1.0174 1.0174 0.9246 0.8829 0.8829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.37635884
-Hartree energ DENC = -77992.44009578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89036937
PAW double counting = 82193.08390611 -81796.48278983
entropy T*S EENTRO = 0.01163876
eigenvalues EBANDS = -5216.30518666
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14862820 eV
energy without entropy = -846.16026696 energy(sigma->0) = -846.15250779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1077235E-04 (-0.1840808E-06)
number of electron 560.0000223 magnetization
augmentation part 41.6803593 magnetization
Broyden mixing:
rms(total) = 0.18514E-03 rms(broyden)= 0.18506E-03
rms(prec ) = 0.20518E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8950
8.1430 4.7298 2.8978 2.5241 2.0724 1.1439 1.1439 1.3576 1.3576 0.9927
0.9927 1.0612 1.0612 1.0410 1.0410 0.8677 0.8677 0.8149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.37635884
-Hartree energ DENC = -77992.45250044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89088368
PAW double counting = 82193.19839828 -81796.59718118
entropy T*S EENTRO = 0.01163880
eigenvalues EBANDS = -5216.29340795
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14863897 eV
energy without entropy = -846.16027777 energy(sigma->0) = -846.15251857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2832625E-05 (-0.9277849E-07)
number of electron 560.0000223 magnetization
augmentation part 41.6803593 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.37635884
-Hartree energ DENC = -77992.45196398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89094208
PAW double counting = 82193.57155562 -81796.97038766
entropy T*S EENTRO = 0.01163880
eigenvalues EBANDS = -5216.29395649
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14864181 eV
energy without entropy = -846.16028060 energy(sigma->0) = -846.15252141
--------------------------------------------------------------------------------------------------------
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 -90.2110 2 -90.2459 3 -90.0532 4 -89.9899 5 -89.9325
6 -90.2124 7 -90.2222 8 -90.0972 9 -90.1897 10 -89.9707
11 -89.9691 12 -90.3047 13 -90.2021 14 -90.1240 15 -90.3467
16 -90.2241 17 -90.9524 18 -90.0032 19 -90.2432 20 -90.1817
21 -90.2466 22 -90.1349 23 -90.1199 24 -90.4151 25 -89.9878
26 -90.4145 27 -90.1795 28 -91.0919 29 -90.5503 30 -90.3566
31 -90.2502 32 -75.5023 33 -76.1979 34 -76.1198 35 -75.8871
36 -76.5146 37 -76.0025 38 -76.1132 39 -75.7754 40 -76.0754
41 -76.1208 42 -76.0827 43 -75.6061 44 -76.1186 45 -76.1515
46 -76.1221 47 -76.4784 48 -75.5273 49 -75.8773 50 -76.0737
51 -76.0044 52 -76.4980 53 -76.1067 54 -76.1289 55 -76.0754
56 -76.0668 57 -76.1841 58 -76.0664 59 -76.2064 60 -76.0474
61 -76.0082 62 -76.2910 63 -75.5325 64 -76.3710 65 -76.1026
66 -76.6993 67 -76.5609 68 -76.2965 69 -76.0810 70 -76.3698
71 -76.0848 72 -76.1900 73 -76.0670 74 -76.3515 75 -76.1854
76 -76.4111 77 -76.2116 78 -76.0691 79 -75.5558 80 -75.9775
81 -76.0629 82 -76.2839 83 -76.5579 84 -76.1062 85 -76.1243
86 -76.7252 87 -76.0662 88 -76.3816 89 -76.0534 90 -76.3050
91 -76.0956 92 -75.7408 93 -76.1130 94 -76.4823 95 -75.9935
96 -76.2219 97 -76.0688 98 -76.1492 99 -75.9467 100 -75.0980
101 -75.9006 102 -38.9897 103 -40.7370 104 -39.0284 105 -40.7130
106 -39.0015 107 -40.7723 108 -39.0333 109 -40.7729 110 -40.1709
111 -40.1695 112 -40.3674 113 -40.0179 114 -40.0632 115 -39.5463
116 -39.8911 117 -39.6829
E-fermi : -1.7350 XC(G=0): -6.1293 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7751 2.00000
3 -21.6504 2.00000
4 -21.5702 2.00000
5 -21.4968 2.00000
6 -21.4678 2.00000
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259 -3.0083 2.00000
260 -2.9791 2.00000
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262 -2.9562 2.00000
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264 -2.9179 2.00000
265 -2.8377 2.00000
266 -2.8202 2.00000
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270 -2.7299 2.00000
271 -2.6998 2.00000
272 -2.6353 2.00000
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275 -2.5695 2.00000
276 -2.5543 2.00000
277 -2.5279 2.00000
278 -2.4633 2.00000
279 -2.3553 2.00010
280 -1.9059 2.00542
281 2.6979 -0.00000
282 3.0820 -0.00000
283 3.6688 0.00000
284 4.0953 0.00000
285 4.3569 0.00000
286 4.3842 0.00000
287 4.4984 0.00000
288 4.6316 0.00000
289 4.7099 0.00000
290 4.8810 0.00000
291 4.9667 0.00000
292 5.0819 0.00000
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294 5.2393 0.00000
295 5.2670 0.00000
296 5.3582 0.00000
297 5.3823 0.00000
298 5.4392 0.00000
299 5.5676 0.00000
300 5.5711 0.00000
301 5.6554 0.00000
302 5.7244 0.00000
303 5.8001 0.00000
304 5.8649 0.00000
305 5.8986 0.00000
306 5.9814 0.00000
307 6.0214 0.00000
308 6.0657 0.00000
309 6.1564 0.00000
310 6.2050 0.00000
311 6.2178 0.00000
312 6.2605 0.00000
313 6.3366 0.00000
314 6.3515 0.00000
315 6.3756 0.00000
316 6.4111 0.00000
317 6.4502 0.00000
318 6.4894 0.00000
319 6.5054 0.00000
320 6.5573 0.00000
321 6.5814 0.00000
322 6.6172 0.00000
323 6.6255 0.00000
324 6.6636 0.00000
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327 6.7603 0.00000
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330 6.8445 0.00000
331 6.8700 0.00000
332 6.8878 0.00000
333 6.9129 0.00000
334 6.9540 0.00000
335 6.9911 0.00000
336 7.0044 0.00000
337 7.0464 0.00000
338 7.0760 0.00000
339 7.1054 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7424 2.00000
3 -21.6775 2.00000
4 -21.6082 2.00000
5 -21.5221 2.00000
6 -21.4703 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
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26.791 37.390 -0.003 -0.001 -0.002 -0.005 -0.002 -0.003
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-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.901 -0.001
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total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.198 0.011 0.075 -0.081 -0.006 -0.033
-7.078 3.881 -0.117 -0.006 -0.042 0.047 0.003 0.019
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0.011 -0.006 0.059 6.440 0.021 -0.015 -2.147 -0.009
0.075 -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 57475.55418 57328.15870-68796.52489 -13.23357 337.09786 -112.85424
Hartree 67532.40696 67102.80903-56642.73655 26.65308 330.75939 -17.98514
E(xc) -2610.83535 -2609.33540 -2610.42701 0.74450 -0.18012 -0.26680
Local ************************117546.95191 9.79501 -671.79819 89.07652
n-local -803.92962 -795.71923 -781.30823 -9.81897 -0.61835 -4.36073
augment 336.79050 331.70777 329.15661 -0.24066 0.36101 3.08255
Kinetic 10551.91567 10469.91203 10427.29567 -5.14200 5.07387 46.31429
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.9821539 -25.7504218 -43.9953031 8.7574045 0.6954680 3.0064490
in kB -12.2312543 -18.5465259 -31.6872491 6.3074473 0.5009050 2.1653697
external PRESSURE = -20.8216765 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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0.154E+03 -.118E+03 -.876E+03 -.183E+03 0.122E+03 0.863E+03 0.293E+02 -.430E+01 0.135E+02 -.192E-03 -.472E-03 0.206E-03
-.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 0.401E-04 0.878E-04 0.423E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.867E-04 -.124E-03 0.566E-04
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.462E-04 0.105E-03 0.666E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.836E-04 0.555E-04 0.632E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.545E-04 0.977E-04 0.454E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.121E-04 -.112E-03 0.530E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.458E-04 0.940E-04 0.114E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.258E-04 0.471E-04 0.760E-04
-.309E+02 0.438E+02 -.301E+02 0.362E+02 -.473E+02 0.259E+02 -.540E+01 0.355E+01 0.428E+01 0.103E-03 -.611E-04 0.327E-04
0.464E+02 0.546E+02 -.935E+02 -.522E+02 -.593E+02 0.901E+02 0.575E+01 0.464E+01 0.346E+01 0.336E-05 0.104E-03 0.114E-03
0.503E+02 -.753E+02 -.144E+03 -.555E+02 0.817E+02 0.144E+03 0.527E+01 -.633E+01 0.599E+00 0.685E-04 -.304E-04 0.601E-04
-.248E+02 0.752E+02 -.160E+03 0.272E+02 -.829E+02 0.161E+03 -.242E+01 0.774E+01 -.360E+00 -.886E-04 0.363E-04 0.172E-03
0.324E+02 -.185E+01 -.196E+03 -.369E+02 -.101E+01 0.202E+03 0.451E+01 0.281E+01 -.634E+01 -.423E-04 -.266E-04 0.121E-03
-.862E+02 -.395E+02 -.147E+03 0.937E+02 0.436E+02 0.147E+03 -.734E+01 -.406E+01 0.302E+00 0.133E-03 -.404E-04 0.339E-04
-.168E+02 -.276E+02 -.192E+03 0.201E+02 0.285E+02 0.199E+03 -.330E+01 -.105E+01 -.732E+01 -.399E-05 -.858E-04 -.656E-04
0.523E+02 -.648E+02 -.189E+03 -.540E+02 0.672E+02 0.193E+03 0.176E+01 -.274E+01 -.588E+01 0.477E-05 -.664E-04 0.352E-04
-----------------------------------------------------------------------------------------------
-.101E+03 -.773E+02 0.649E+02 0.234E-12 0.995E-13 -.165E-11 0.101E+03 0.774E+02 -.649E+02 0.178E-02 -.396E-02 0.333E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.21358 1.26639 9.04507 -0.000369 0.098489 0.139690
3.60745 1.20693 7.19747 -0.071154 -0.054982 0.004904
2.95042 0.86775 14.27451 0.003218 0.066565 0.026574
0.94443 3.87244 3.50819 -0.012107 -0.034019 0.053894
0.87618 3.72096 10.83849 -0.192341 0.436982 -0.567731
3.39064 3.61268 5.35788 -0.005083 0.016730 -0.001343
3.33779 3.38142 12.56484 0.011694 -0.023825 -0.016379
1.22142 6.14950 8.95038 -0.109867 -0.210754 0.285635
3.66488 6.08197 7.18600 -0.019352 0.004832 0.123616
3.13676 5.77208 14.40413 0.104745 0.187821 0.002143
1.07195 8.73013 3.43572 0.003063 -0.001883 0.051363
0.82611 8.53496 10.86184 0.351112 -0.181807 0.083453
3.47007 8.49364 5.35472 -0.006586 -0.041571 -0.003981
3.34327 8.19460 12.62940 -0.091152 -0.035110 0.040525
6.05402 1.68671 9.06180 0.029293 -0.038013 -0.130798
8.43817 0.96283 7.22206 0.072341 -0.018414 -0.026245
7.89595 1.21038 14.46960 -0.110575 0.042547 0.030160
5.77992 3.59475 3.48153 0.052126 -0.014130 0.065836
5.81259 4.13731 10.80144 -0.222656 0.829518 -0.156887
8.21829 3.38571 5.37797 0.024290 0.041647 -0.002642
8.13492 3.44531 12.55750 -0.016529 -0.011017 0.053162
6.12592 6.61369 9.02469 -0.057075 -0.058744 0.191294
8.50051 5.89070 7.14882 0.060616 0.032768 0.104780
7.90966 6.41994 15.31377 0.107666 -0.030153 -0.083294
5.85112 8.47203 3.45956 0.038458 0.000417 0.082059
5.71534 9.01134 10.85393 0.329594 -0.663618 0.542691
8.31669 8.28469 5.30648 -0.000845 0.005612 -0.027458
8.15458 8.34253 12.77611 -0.044673 -0.151043 0.096338
9.38396 3.77701 15.24728 -0.021612 0.086827 0.085757
5.24307 2.21925 15.27158 -0.007884 -0.088100 -0.043946
5.63237 5.00781 16.77800 0.112599 0.071799 0.466452
0.66226 0.16681 2.42295 -0.010018 -0.011278 -0.011785
0.75887 0.29854 10.27441 -0.102149 0.005431 -0.073642
2.90234 2.36454 6.28998 0.001046 0.026399 -0.002682
2.94225 1.82742 12.94277 -0.029223 -0.181482 0.003438
1.46938 2.63659 2.52250 0.010149 0.029375 -0.018975
1.48663 2.71351 9.72389 -0.022001 -0.191948 -0.131312
4.03951 4.78911 6.27773 0.020100 -0.094555 -0.046852
3.45449 4.27344 13.92389 -0.052076 0.019920 0.111935
4.49760 3.02877 4.31449 0.042859 -0.020619 -0.028509
4.33448 3.67200 11.26242 -0.378819 -0.663731 1.081450
2.13493 4.26225 4.55615 -0.055263 0.022014 -0.018814
1.90416 3.96909 12.03059 -0.010681 -0.012877 -0.004374
2.56977 0.70314 8.34894 0.041220 -0.005708 -0.051656
1.46685 0.70401 14.93848 0.023751 -0.040532 -0.093811
0.10127 1.42851 7.87645 -0.047843 0.019587 -0.061354
8.73960 2.25009 15.42929 0.039902 0.014512 -0.036345
0.45962 5.08884 2.57202 -0.005545 -0.000022 -0.004387
0.65559 5.15467 10.10537 -0.261933 0.178632 -0.475136
2.96912 7.25033 6.28584 -0.016686 0.068669 -0.048266
3.68386 6.71838 13.18981 -0.086944 -0.117365 -0.002160
1.58035 7.44972 2.50044 0.007772 -0.014412 -0.015873
1.36834 7.60243 9.65692 -0.033065 0.114087 -0.004978
4.07443 9.68731 6.28742 0.019828 -0.048275 -0.016516
3.65404 9.20886 13.85916 -0.034490 0.026468 0.023541
4.60886 7.90561 4.34981 0.031957 0.003491 -0.014149
4.25067 8.49844 11.33230 0.337793 0.150617 -0.384429
2.24022 9.12930 4.50392 -0.040416 0.024826 -0.014332
1.79158 8.41854 12.17620 -0.062340 0.055964 -0.059273
2.66471 5.64461 8.39878 0.071162 0.022920 -0.102552
0.24468 6.27738 7.66230 -0.026603 0.060957 -0.109386
8.96114 5.24136 15.91421 0.015019 0.176952 -0.089013
5.40179 9.64412 2.45033 0.004974 -0.013015 -0.021400
5.57307 0.80063 10.34514 0.079501 -0.034416 0.205687
7.93010 1.91788 6.01076 -0.028443 0.041605 0.001324
7.62082 1.96151 13.03093 0.008318 -0.046893 0.065190
6.30340 2.32626 2.53849 -0.015368 0.014096 -0.015742
6.38445 3.18246 9.61212 0.072444 -0.085805 0.140059
8.53081 4.35370 6.64493 -0.010599 -0.108677 -0.075086
8.96404 4.17859 13.72288 0.019762 0.029304 0.062051
9.46665 3.22759 4.35691 0.072818 -0.025921 -0.039644
9.18737 3.20005 11.41404 1.179173 -0.351095 -1.854723
6.94432 3.96806 4.55966 -0.064494 0.016306 -0.025872
6.85081 4.25817 12.04964 -0.030383 0.041460 -0.031926
7.35881 0.96868 8.43178 -0.070652 0.020571 0.038661
6.48126 1.07966 15.30557 -0.100021 -0.017592 -0.046544
4.91743 1.83061 7.91856 0.045520 0.007816 0.041103
3.81768 1.46841 15.53020 0.057293 0.078643 -0.132411
5.36508 4.78358 2.47861 -0.008519 0.010359 -0.041371
5.69316 5.66081 10.26478 -0.202777 0.077304 -0.378000
8.01512 6.79763 5.89224 -0.032456 0.057264 -0.037051
8.07349 6.99728 13.74320 0.000320 -0.001656 0.194285
6.34351 7.18914 2.52059 0.008047 0.007117 -0.019216
6.28342 8.11344 9.62901 -0.016860 0.094120 -0.117239
8.63301 9.22321 6.59846 0.008596 -0.044759 -0.019655
8.57908 9.53477 13.93564 -0.015367 0.098242 0.008425
9.56397 8.15141 4.28599 0.081433 -0.023153 -0.027123
9.09184 8.09275 11.38789 -0.904014 0.352047 1.987802
7.04670 8.88143 4.49138 -0.080460 0.045293 -0.043995
6.71829 8.83674 12.16080 0.037996 0.029992 0.038942
7.52852 6.07982 8.43060 -0.003052 -0.014567 -0.050595
6.44614 5.74918 15.50937 -0.152633 0.023963 0.112917
5.03364 6.65883 7.83177 -0.023027 0.016704 -0.090968
4.00953 5.84525 15.80372 -0.341178 0.355039 0.535449
5.31054 3.45054 16.29974 0.053684 0.137964 0.080877
5.26782 2.68388 13.67478 -0.015884 -0.069846 0.152992
8.12861 7.63900 16.39635 0.084923 -0.007041 -0.072631
1.16761 3.58528 15.76662 0.021080 0.045192 -0.029376
1.64076 6.32937 14.71929 -0.080895 0.077974 -0.104571
6.80158 4.70380 17.96300 -0.049978 0.014556 -0.203692
4.57101 5.76383 17.93365 0.582722 -0.232158 0.256864
0.96997 1.11061 2.51920 0.001799 -0.015847 -0.006012
1.91101 2.92067 1.70578 0.005884 -0.015880 0.007278
0.89969 5.98315 2.57297 0.006632 0.002467 -0.000144
2.01151 7.69841 1.66639 -0.002102 -0.011186 0.024834
5.73694 0.83651 2.53741 0.005078 -0.011055 -0.021106
6.67964 2.59178 1.68331 0.003277 -0.010952 0.009047
5.73957 5.70577 2.54378 0.014151 0.012697 -0.000929
6.73312 7.44186 1.66745 0.008952 -0.017750 0.018677
5.96520 2.22001 13.15476 -0.067509 0.067871 0.050726
0.79268 0.14887 14.50083 -0.044034 0.002765 0.030859
7.49613 8.37133 16.29870 0.054482 0.076817 0.087362
1.43916 2.64381 15.79584 0.018916 0.025120 0.007415
1.13125 5.98078 15.47148 -0.015725 -0.056394 0.077720
7.63791 5.18632 17.90511 0.176816 -0.000089 -0.088847
4.98377 5.88618 18.81409 -0.037969 -0.211684 -0.424288
3.72695 6.26637 16.69291 0.002393 -0.336624 -0.985814
-----------------------------------------------------------------------------------
total drift: 0.065249 0.028070 0.034223
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1486418060 eV
energy without entropy= -846.1602806048 energy(sigma->0) = -846.15252141
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.607 0.936 0.481 2.024
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.628 0.987 0.505 2.121
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.626 0.995 0.525 2.146
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.472 2.038
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.520 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.232
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.932 0.457 2.007
25 0.629 0.983 0.500 2.112
26 0.616 0.968 0.505 2.089
27 0.617 0.981 0.518 2.116
28 0.598 0.885 0.426 1.909
29 0.623 0.959 0.477 2.060
30 0.621 0.961 0.484 2.066
31 0.593 0.876 0.423 1.891
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 1.235 2.981 0.006 4.222
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 3.008 0.006 4.252
40 1.235 2.990 0.006 4.230
41 1.234 2.981 0.005 4.220
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.240 2.968 0.010 4.218
46 1.230 3.005 0.005 4.240
47 1.237 2.964 0.006 4.206
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 1.237 2.992 0.006 4.234
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 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.005 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.233 2.992 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 2.950 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 1.242 2.989 0.007 4.238
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 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 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 1.239 2.951 0.006 4.197
77 1.231 3.005 0.005 4.241
78 1.243 2.970 0.007 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 2.958 0.004 4.191
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 2.953 0.006 4.197
89 1.233 2.995 0.005 4.233
90 1.229 2.983 0.004 4.217
91 1.231 3.007 0.005 4.244
92 1.239 2.972 0.006 4.217
93 1.231 3.007 0.005 4.242
94 1.236 2.985 0.008 4.229
95 1.227 2.995 0.004 4.227
96 1.246 2.976 0.010 4.232
97 1.245 2.950 0.011 4.206
98 1.245 2.957 0.011 4.213
99 1.242 2.967 0.010 4.219
100 1.244 2.949 0.010 4.203
101 1.246 2.935 0.010 4.192
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.155 0.006 0.000 0.161
116 0.152 0.005 0.000 0.157
117 0.131 0.005 0.000 0.137
--------------------------------------------------
tot 108.07 239.21 16.06 363.35
total amount of memory used by VASP MPI-rank0 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. 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): 1079.736
User time (sec): 896.494
System time (sec): 183.242
Elapsed time (sec): 1080.031
Maximum memory used (kb): 941316.
Average memory used (kb): N/A
Minor page faults: 293380
Major page faults: 0
Voluntary context switches: 22928