iterations/neb0_image02_iter46_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 11:00:25
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 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.101 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.094 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.352 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.129 0.629 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.380 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.335 0.588 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.114 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.540- 55 1.63 51 1.63 57 1.63 59 1.64
15 0.625 0.171 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.870 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.597 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.600 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.847 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.839 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.632 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.876 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.819 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.71
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.214 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.571 0.510 0.694- 92 1.63 95 1.64 100 1.64 94 1.65
32 0.072 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.029 0.438- 12 1.62 1 1.63
34 0.302 0.241 0.268- 2 1.63 6 1.63
35 0.299 0.186 0.552- 3 1.64 7 1.66
36 0.154 0.268 0.107- 103 0.97 4 1.67
37 0.156 0.276 0.415- 1 1.62 5 1.62
38 0.418 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.595- 10 1.62 7 1.64
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.67
42 0.223 0.435 0.194- 6 1.63 4 1.63
43 0.199 0.407 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.070 0.637- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.230 0.659- 17 1.65 29 1.67
48 0.051 0.520 0.110- 104 1.00 4 1.61
49 0.071 0.527 0.431- 5 1.63 8 1.63
50 0.308 0.742 0.268- 9 1.63 13 1.63
51 0.385 0.689 0.567- 14 1.63 10 1.64
52 0.166 0.762 0.106- 105 0.97 11 1.67
53 0.144 0.778 0.412- 12 1.62 8 1.62
54 0.422 0.992 0.268- 2 1.63 13 1.63
55 0.377 0.945 0.591- 3 1.62 14 1.63
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.860 0.519- 14 1.64 12 1.64
60 0.277 0.577 0.358- 8 1.63 9 1.63
61 0.029 0.642 0.327- 23 1.62 8 1.62
62 0.921 0.536 0.680- 29 1.66 24 1.68
63 0.558 0.988 0.104- 106 1.00 25 1.61
64 0.576 0.080 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.237 0.108- 107 0.97 18 1.67
68 0.659 0.325 0.410- 15 1.63 19 1.63
69 0.879 0.445 0.283- 23 1.62 20 1.62
70 0.925 0.428 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.435 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.662- 30 1.62 3 1.65
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.843 0.718 0.585- 28 1.64 24 1.66
83 0.655 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.890 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.979 0.594- 17 1.66 28 1.71
87 0.985 0.834 0.183- 27 1.62 11 1.62
88 0.937 0.828 0.486- 12 1.63 28 1.67
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.672 0.577 0.646- 24 1.63 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.423 0.585 0.680- 31 1.65 10 1.66
95 0.570 0.343 0.690- 30 1.61 31 1.64
96 0.540 0.262 0.580- 110 0.98 30 1.65
97 0.828 0.776 0.698- 112 0.97 24 1.64
98 0.122 0.366 0.674- 113 0.98 29 1.62
99 0.181 0.645 0.633- 114 0.97 10 1.63
100 0.623 0.541 0.759- 115 0.97 31 1.64
101 0.382 0.681 0.795- 117 0.97 116 0.99
102 0.103 0.112 0.107- 32 1.00
103 0.200 0.298 0.073- 36 0.97
104 0.096 0.612 0.110- 48 1.00
105 0.210 0.788 0.071- 52 0.97
106 0.592 0.084 0.108- 63 1.00
107 0.689 0.264 0.072- 67 0.97
108 0.593 0.583 0.108- 79 1.00
109 0.695 0.762 0.071- 83 0.97
110 0.616 0.225 0.558- 96 0.98
111 0.081 0.012 0.619- 45 0.98
112 0.768 0.856 0.695- 97 0.97
113 0.150 0.270 0.676- 98 0.98
114 0.128 0.610 0.665- 99 0.97
115 0.722 0.535 0.766- 100 0.97
116 0.470 0.631 0.799- 101 0.99
117 0.367 0.682 0.754- 101 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.128209070 0.127878220 0.385805960
0.373878220 0.121776770 0.306941700
0.301700750 0.087202990 0.608300180
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345548430 0.345064990 0.536332440
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.335008490 0.588412910 0.619453920
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347335530 0.836960470 0.539542980
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814412750 0.121662140 0.616743320
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839111140 0.353119060 0.535878000
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819393400 0.655424770 0.649734300
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842395280 0.856290190 0.544399060
0.965694710 0.386150180 0.651041840
0.542873520 0.214025820 0.647798240
0.571197240 0.510387100 0.694231850
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299168600 0.185907180 0.551734690
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360738790 0.435052200 0.595148250
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199158060 0.407095080 0.513335630
0.267386660 0.070075480 0.356091680
0.150728960 0.069789260 0.637254400
0.014060210 0.144516440 0.335923740
0.896092100 0.230324550 0.658639660
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.385342510 0.688561280 0.567025830
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376741030 0.944660020 0.591081500
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188274320 0.860164480 0.519369450
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.921223960 0.535770960 0.679754090
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785716510 0.201019230 0.556101970
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924547210 0.427959040 0.585786130
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706441290 0.435390900 0.514277280
0.758857240 0.097326340 0.359627710
0.667880330 0.097186480 0.650232180
0.508313220 0.185781620 0.337721450
0.392886060 0.149771410 0.661507630
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.843468680 0.718437170 0.584757850
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887508320 0.978625340 0.593556280
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693654350 0.905952550 0.519063470
0.776272950 0.621851440 0.359577360
0.672204000 0.576692600 0.646047610
0.520238550 0.681272050 0.334016810
0.423291820 0.585471030 0.680113180
0.569791610 0.342934940 0.689620990
0.539727460 0.262479580 0.580144080
0.827618440 0.776370980 0.698152830
0.121821950 0.366024910 0.673573430
0.181187610 0.645210180 0.632902600
0.623329730 0.541442010 0.759403920
0.381741880 0.680830760 0.795127720
0.103209170 0.111891680 0.107252070
0.199782210 0.297647160 0.072531480
0.095997370 0.611930840 0.109547030
0.210096160 0.787957310 0.070850130
0.592413900 0.083762460 0.108029380
0.689157360 0.263895470 0.071572350
0.592684210 0.583464760 0.108301390
0.694646070 0.761629530 0.070895660
0.616075160 0.224617100 0.557637410
0.080554460 0.012474110 0.619390500
0.767829920 0.855754850 0.694637740
0.150212070 0.269798710 0.675751320
0.128376040 0.609950510 0.664947250
0.721791640 0.534983170 0.765885380
0.469514130 0.630907010 0.799099920
0.367427920 0.682378290 0.753968180
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)
0.12820907 0.12787822 0.38580596
0.37387822 0.12177677 0.30694170
0.30170075 0.08720299 0.60830018
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34554843 0.34506499 0.53633244
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33500849 0.58841291 0.61945392
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34733553 0.83696047 0.53954298
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81441275 0.12166214 0.61674332
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83911114 0.35311906 0.53587800
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81939340 0.65542477 0.64973430
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84239528 0.85629019 0.54439906
0.96569471 0.38615018 0.65104184
0.54287352 0.21402582 0.64779824
0.57119724 0.51038710 0.69423185
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29916860 0.18590718 0.55173469
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36073879 0.43505220 0.59514825
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19915806 0.40709508 0.51333563
0.26738666 0.07007548 0.35609168
0.15072896 0.06978926 0.63725440
0.01406021 0.14451644 0.33592374
0.89609210 0.23032455 0.65863966
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38534251 0.68856128 0.56702583
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37674103 0.94466002 0.59108150
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18827432 0.86016448 0.51936945
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92122396 0.53577096 0.67975409
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78571651 0.20101923 0.55610197
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92454721 0.42795904 0.58578613
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70644129 0.43539090 0.51427728
0.75885724 0.09732634 0.35962771
0.66788033 0.09718648 0.65023218
0.50831322 0.18578162 0.33772145
0.39288606 0.14977141 0.66150763
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84346868 0.71843717 0.58475785
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88750832 0.97862534 0.59355628
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69365435 0.90595255 0.51906347
0.77627295 0.62185144 0.35957736
0.67220400 0.57669260 0.64604761
0.52023855 0.68127205 0.33401681
0.42329182 0.58547103 0.68011318
0.56979161 0.34293494 0.68962099
0.53972746 0.26247958 0.58014408
0.82761844 0.77637098 0.69815283
0.12182195 0.36602491 0.67357343
0.18118761 0.64521018 0.63290260
0.62332973 0.54144201 0.75940392
0.38174188 0.68083076 0.79512772
0.10320917 0.11189168 0.10725207
0.19978221 0.29764716 0.07253148
0.09599737 0.61193084 0.10954703
0.21009616 0.78795731 0.07085013
0.59241390 0.08376246 0.10802938
0.68915736 0.26389547 0.07157235
0.59268421 0.58346476 0.10830139
0.69464607 0.76162953 0.07089566
0.61607516 0.22461710 0.55763741
0.08055446 0.01247411 0.61939050
0.76782992 0.85575485 0.69463774
0.15021207 0.26979871 0.67575132
0.12837604 0.60995051 0.66494725
0.72179164 0.53498317 0.76588538
0.46951413 0.63090701 0.79909992
0.36742792 0.68237829 0.75396818
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93986865 0.84973384 14.25106196
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36713448 3.36242368 12.56502478
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26442993 5.73368369 14.51236821
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38454855 8.15561065 12.64024028
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93589845 1.18551482 14.44886514
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17656746 3.44090512 12.55437830
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98443150 6.38666869 15.22176727
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20856917 8.34396562 12.75400697
9.41003828 3.76277092 15.25239989
5.28993330 2.08553608 15.17640987
5.56592869 4.97337523 16.26424163
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91519457 1.81153905 12.92586376
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51515421 4.23928785 13.94294275
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94065987 3.96686473 12.02626287
2.60550118 0.68283790 8.34240193
1.46875122 0.68004888 14.92939216
0.13700719 1.40821444 7.86991389
8.73180817 2.24435612 15.43039919
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.75490073 6.70956145 13.28409970
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67108515 9.20506953 13.84766824
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83460522 8.38171795 12.16762128
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.97670106 5.22072368 15.92506130
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65627310 1.95879570 13.02817900
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00908387 4.17016983 13.72361000
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88378999 4.24258825 12.04832355
7.39454778 0.94837900 8.42524291
6.50803966 0.94701616 15.23343144
4.95316668 1.81031556 7.91203006
3.82840749 1.45942055 15.49758907
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.21902873 7.00068168 13.69951979
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64816507 9.53603847 13.90564659
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75918996 8.82789155 12.16045287
7.56425203 6.05951942 8.42406333
6.55017088 5.61947724 15.13539667
5.06937091 6.63853286 7.82523894
4.12469095 5.70501707 15.93347394
5.55223178 3.34166779 16.15621988
5.25927708 2.55768502 13.59142986
8.06457892 7.56520727 16.35610109
1.18707206 3.56666385 15.78026277
1.76555005 6.28713446 14.82743958
6.07392435 5.27598421 17.79107203
3.71981504 6.63423279 18.62799778
1.00570318 1.09030834 2.51266718
1.94674178 2.90036917 1.69924430
0.93542909 5.96284992 2.56643276
2.04724421 7.67810817 1.65985417
5.77267061 0.81620821 2.53087775
6.71536985 2.57148191 1.67677411
5.77530460 5.68546733 2.53725031
6.76885359 7.42156186 1.66092084
6.00323350 2.18874090 13.06415080
0.78494844 0.12155172 14.51088243
7.48198045 8.33874910 16.27375069
1.46371448 2.62900497 15.83128568
1.25093721 5.94355295 15.57817139
7.03336871 5.21304720 17.94291760
4.57509593 6.14775980 18.72105721
3.58033523 6.64931242 17.66372525
--------------------------------------------------------------------------------------------------------
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 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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 1345
Maximum index for augmentation-charges 1358 (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) : 0.4233137E+04 (-0.2386486E+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 = 45949.53426962
-Hartree energ DENC = -76054.87368502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92347082
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00616371
eigenvalues EBANDS = -1934.51291993
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.13721560 eV
energy without entropy = 4233.13105189 energy(sigma->0) = 4233.13516103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663604E+04 (-0.4562526E+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 = 45949.53426962
-Hartree energ DENC = -76054.87368502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92347082
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02113265
eigenvalues EBANDS = -6598.13177973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.46667527 eV
energy without entropy = -430.48780791 energy(sigma->0) = -430.47371948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128595E+03 (-0.5106542E+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 = 45949.53426962
-Hartree energ DENC = -76054.87368502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92347082
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01183056
eigenvalues EBANDS = -7110.98193958
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.32613720 eV
energy without entropy = -943.33796776 energy(sigma->0) = -943.33008072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220072E+02 (-0.1215542E+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 = 45949.53426962
-Hartree energ DENC = -76054.87368502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92347082
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01179026
eigenvalues EBANDS = -7123.18261582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.52685374 eV
energy without entropy = -955.53864400 energy(sigma->0) = -955.53078383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4006338E+00 (-0.4000890E+00)
number of electron 559.9999755 magnetization
augmentation part 51.8854630 magnetization
Broyden mixing:
rms(total) = 0.81239E+01 rms(broyden)= 0.81183E+01
rms(prec ) = 0.84354E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.53426962
-Hartree energ DENC = -76054.87368502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92347082
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01178246
eigenvalues EBANDS = -7123.58324187
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.92748759 eV
energy without entropy = -955.93927005 energy(sigma->0) = -955.93141507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080335E+03 (-0.4707130E+02)
number of electron 559.9999798 magnetization
augmentation part 42.2441300 magnetization
Broyden mixing:
rms(total) = 0.37633E+01 rms(broyden)= 0.37610E+01
rms(prec ) = 0.37960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.53426962
-Hartree energ DENC = -77358.30580527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.87067152
PAW double counting = 45911.82102032 -45515.18527936
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5772.35760547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.89396184 eV
energy without entropy = -847.90555766 energy(sigma->0) = -847.89782711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4615453E+00 (-0.1441954E+01)
number of electron 559.9999799 magnetization
augmentation part 41.5652315 magnetization
Broyden mixing:
rms(total) = 0.14614E+01 rms(broyden)= 0.14612E+01
rms(prec ) = 0.14894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.53426962
-Hartree energ DENC = -77565.52852236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.02181225
PAW double counting = 65576.40285721 -65179.43798281
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5576.15361733
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.43241658 eV
energy without entropy = -847.44401243 energy(sigma->0) = -847.43628186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3346227E+00 (-0.9590450E-01)
number of electron 559.9999798 magnetization
augmentation part 41.7777514 magnetization
Broyden mixing:
rms(total) = 0.59297E+00 rms(broyden)= 0.59295E+00
rms(prec ) = 0.61023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
1.0863 1.0863 2.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.53426962
-Hartree energ DENC = -77661.53501488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.98801190
PAW double counting = 75617.20481573 -75220.29881589
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5483.71982720
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09779389 eV
energy without entropy = -847.10938973 energy(sigma->0) = -847.10165917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4611293E-01 (-0.4087659E-01)
number of electron 559.9999798 magnetization
augmentation part 41.7036049 magnetization
Broyden mixing:
rms(total) = 0.85513E-01 rms(broyden)= 0.85468E-01
rms(prec ) = 0.96058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
2.5218 1.0372 1.0372 1.4015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.53426962
-Hartree energ DENC = -77784.47224551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88574205
PAW double counting = 83450.22520652 -83053.89246218
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.06095830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05168096 eV
energy without entropy = -847.06327681 energy(sigma->0) = -847.05554624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7103456E-02 (-0.7302554E-02)
number of electron 559.9999798 magnetization
augmentation part 41.6601964 magnetization
Broyden mixing:
rms(total) = 0.59627E-01 rms(broyden)= 0.59598E-01
rms(prec ) = 0.67774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3807
2.5540 1.6504 1.0259 1.0259 0.6476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.53426962
-Hartree energ DENC = -77807.34377727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44462013
PAW double counting = 83024.73933081 -82628.37115725
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5343.79083729
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05878442 eV
energy without entropy = -847.07038026 energy(sigma->0) = -847.06264970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1093252E-03 (-0.6673519E-03)
number of electron 559.9999798 magnetization
augmentation part 41.6737065 magnetization
Broyden mixing:
rms(total) = 0.34031E-01 rms(broyden)= 0.34028E-01
rms(prec ) = 0.42790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.5034 2.2394 1.0328 1.0328 1.0122 1.0122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.53426962
-Hartree energ DENC = -77817.63709860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54514437
PAW double counting = 82815.90590011 -82419.45725596
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5333.67862011
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05889374 eV
energy without entropy = -847.07048959 energy(sigma->0) = -847.06275902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1587700E-02 (-0.7020585E-03)
number of electron 559.9999798 magnetization
augmentation part 41.6739996 magnetization
Broyden mixing:
rms(total) = 0.11842E-01 rms(broyden)= 0.11830E-01
rms(prec ) = 0.20906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
2.9497 2.5213 1.1464 1.1464 0.9050 0.9215 0.9215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.53426962
-Hartree energ DENC = -77834.29267651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68684108
PAW double counting = 82491.59902743 -82095.08432310
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.23238680
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06048144 eV
energy without entropy = -847.07207729 energy(sigma->0) = -847.06434672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.3538759E-02 (-0.4473828E-03)
number of electron 559.9999798 magnetization
augmentation part 41.6791846 magnetization
Broyden mixing:
rms(total) = 0.13523E-01 rms(broyden)= 0.13517E-01
rms(prec ) = 0.17618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
3.1309 2.5417 1.1367 1.1367 1.1489 1.1489 0.8931 0.8931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.53426962
-Hartree energ DENC = -77846.71253253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75655085
PAW double counting = 82390.26409160 -81993.69975842
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5304.93540816
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06402020 eV
energy without entropy = -847.07561605 energy(sigma->0) = -847.06788548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4187048E-02 (-0.2957680E-03)
number of electron 559.9999798 magnetization
augmentation part 41.6790089 magnetization
Broyden mixing:
rms(total) = 0.94637E-02 rms(broyden)= 0.94553E-02
rms(prec ) = 0.12277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5839
3.4393 2.4699 2.0953 1.1381 1.1381 0.8995 1.0386 1.0181 1.0181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.53426962
-Hartree energ DENC = -77853.88038144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78057889
PAW double counting = 82439.15448306 -82042.58896202
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5297.79696220
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06820725 eV
energy without entropy = -847.07980310 energy(sigma->0) = -847.07207253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4693985E-02 (-0.1155486E-03)
number of electron 559.9999798 magnetization
augmentation part 41.6764137 magnetization
Broyden mixing:
rms(total) = 0.34638E-02 rms(broyden)= 0.34575E-02
rms(prec ) = 0.54253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7054
4.7806 2.7550 2.4932 1.0918 1.0918 1.0729 1.0729 0.9114 0.9114 0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.53426962
-Hartree energ DENC = -77861.78860983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81600992
PAW double counting = 82532.55420772 -82135.99793719
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5289.91960831
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07290123 eV
energy without entropy = -847.08449708 energy(sigma->0) = -847.07676652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2424828E-02 (-0.4265213E-04)
number of electron 559.9999798 magnetization
augmentation part 41.6753975 magnetization
Broyden mixing:
rms(total) = 0.37556E-02 rms(broyden)= 0.37543E-02
rms(prec ) = 0.44270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7186
5.3278 2.8353 2.4695 1.0419 1.0419 1.2414 1.0178 1.0178 1.1091 0.8592
0.9425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.53426962
-Hartree energ DENC = -77866.17557557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82027709
PAW double counting = 82554.41079087 -82157.85812423
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.53573068
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07532606 eV
energy without entropy = -847.08692191 energy(sigma->0) = -847.07919134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1074214E-02 (-0.2229853E-04)
number of electron 559.9999798 magnetization
augmentation part 41.6755225 magnetization
Broyden mixing:
rms(total) = 0.25773E-02 rms(broyden)= 0.25755E-02
rms(prec ) = 0.30438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7070
5.6179 2.8236 2.4608 1.3428 1.2140 1.2140 1.0093 1.0093 1.0518 1.0518
0.8445 0.8445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.53426962
-Hartree energ DENC = -77867.29574092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81459587
PAW double counting = 82538.51098276 -82141.95909402
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.41018042
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07640028 eV
energy without entropy = -847.08799612 energy(sigma->0) = -847.08026556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.6823363E-03 (-0.3117501E-05)
number of electron 559.9999798 magnetization
augmentation part 41.6758137 magnetization
Broyden mixing:
rms(total) = 0.13854E-02 rms(broyden)= 0.13852E-02
rms(prec ) = 0.17677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8530
6.7637 3.1740 2.4954 2.4954 0.9698 0.9698 1.1747 1.1747 0.8695 1.0236
1.0236 0.9776 0.9776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.53426962
-Hartree energ DENC = -77867.95632514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81170731
PAW double counting = 82528.22827813 -82131.67679141
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.74698796
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07708261 eV
energy without entropy = -847.08867846 energy(sigma->0) = -847.08094789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.5807323E-03 (-0.4096717E-05)
number of electron 559.9999798 magnetization
augmentation part 41.6761351 magnetization
Broyden mixing:
rms(total) = 0.70810E-03 rms(broyden)= 0.70735E-03
rms(prec ) = 0.86760E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8526
7.0704 3.4112 2.6042 2.4831 0.9885 0.9885 1.2112 1.2112 1.0247 1.0247
0.8654 0.8654 1.0942 1.0942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.53426962
-Hartree energ DENC = -77868.68752673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80900536
PAW double counting = 82521.08610737 -82124.53539031
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.01289548
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07766334 eV
energy without entropy = -847.08925919 energy(sigma->0) = -847.08152863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.1081361E-03 (-0.3124303E-05)
number of electron 559.9999798 magnetization
augmentation part 41.6758761 magnetization
Broyden mixing:
rms(total) = 0.64682E-03 rms(broyden)= 0.64567E-03
rms(prec ) = 0.72684E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8158
7.3263 3.5681 2.8045 2.4808 1.2381 1.2381 0.9839 0.9839 1.1848 1.0788
0.9291 0.9291 0.9475 0.8425 0.7020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.53426962
-Hartree energ DENC = -77868.86026399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81169387
PAW double counting = 82522.62819659 -82126.07743049
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.84300392
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07777148 eV
energy without entropy = -847.08936733 energy(sigma->0) = -847.08163676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3864173E-04 (-0.3322767E-06)
number of electron 559.9999798 magnetization
augmentation part 41.6760112 magnetization
Broyden mixing:
rms(total) = 0.57382E-03 rms(broyden)= 0.57378E-03
rms(prec ) = 0.62252E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8199
7.3952 3.7590 2.8129 2.4511 1.6825 1.2073 1.2073 1.0500 1.0500 0.8617
0.8835 0.8835 0.9653 0.9653 0.9718 0.9718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.53426962
-Hartree energ DENC = -77868.91654333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81157956
PAW double counting = 82521.83104867 -82125.27920025
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.78773123
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07781012 eV
energy without entropy = -847.08940597 energy(sigma->0) = -847.08167540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2066262E-04 (-0.1964554E-06)
number of electron 559.9999798 magnetization
augmentation part 41.6760520 magnetization
Broyden mixing:
rms(total) = 0.27192E-03 rms(broyden)= 0.27182E-03
rms(prec ) = 0.30785E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8993
7.7818 4.6635 2.9410 2.4988 2.2539 0.9892 0.9892 1.1895 1.1895 0.9830
0.9830 1.0216 1.0216 1.0733 1.0046 0.8525 0.8525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.53426962
-Hartree energ DENC = -77868.96341066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81210345
PAW double counting = 82524.16328264 -82127.61086688
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.74197579
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07783078 eV
energy without entropy = -847.08942663 energy(sigma->0) = -847.08169607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9431737E-05 (-0.1627965E-06)
number of electron 559.9999798 magnetization
augmentation part 41.6760520 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45949.53426962
-Hartree energ DENC = -77869.03014616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81296148
PAW double counting = 82524.82519130 -82128.27249742
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.67638587
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07784022 eV
energy without entropy = -847.08943606 energy(sigma->0) = -847.08170550
--------------------------------------------------------------------------------------------------------
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 -90.3271 2 -90.3083 3 -90.2469 4 -89.9510 5 -90.0935
6 -90.2235 7 -90.4436 8 -90.1928 9 -90.2489 10 -90.2317
11 -89.9222 12 -90.4674 13 -90.2103 14 -90.3881 15 -90.4691
16 -90.2905 17 -91.2209 18 -89.9659 19 -90.4136 20 -90.1953
21 -90.5014 22 -90.2547 23 -90.1797 24 -90.7149 25 -89.9437
26 -90.5975 27 -90.1886 28 -91.2177 29 -90.8254 30 -90.6930
31 -90.5641 32 -75.4349 33 -76.3452 34 -76.1571 35 -76.0225
36 -76.4495 37 -76.1416 38 -76.1484 39 -75.9643 40 -76.0610
41 -76.2548 42 -76.0696 43 -75.7323 44 -76.2080 45 -76.3393
46 -76.2103 47 -76.8002 48 -75.4641 49 -75.9941 50 -76.1075
51 -76.1835 52 -76.4147 53 -76.2159 54 -76.1647 55 -76.2175
56 -76.0480 57 -76.3527 58 -76.0487 59 -76.3636 60 -76.1299
61 -76.0811 62 -76.5637 63 -75.4652 64 -76.5264 65 -76.1393
66 -76.9700 67 -76.5032 68 -76.4450 69 -76.1229 70 -76.6434
71 -76.0718 72 -76.3984 73 -76.0566 74 -76.5754 75 -76.2850
76 -76.8159 77 -76.3003 78 -76.4021 79 -75.4913 80 -76.1265
81 -76.0931 82 -76.5544 83 -76.4840 84 -76.2581 85 -76.1663
86 -76.9817 87 -76.0467 88 -76.5643 89 -76.0382 90 -76.5172
91 -76.1898 92 -76.3506 93 -76.1985 94 -76.3325 95 -76.6284
96 -76.5879 97 -76.3486 98 -76.4061 99 -76.0349 100 -76.4972
101 -74.5579 102 -38.9227 103 -40.6574 104 -38.9581 105 -40.6071
106 -38.9381 107 -40.7074 108 -38.9664 109 -40.6845 110 -40.5036
111 -40.3485 112 -40.5971 113 -40.2881 114 -40.1427 115 -40.7278
116 -38.3954 117 -38.6071
E-fermi : -1.0993 XC(G=0): -6.1462 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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265 -3.0007 2.00000
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277 -2.5009 2.00000
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280 -1.2677 2.00000
281 2.5234 -0.00000
282 3.1354 -0.00000
283 3.6185 -0.00000
284 4.0222 -0.00000
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287 4.5027 0.00000
288 4.5531 0.00000
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290 4.8254 0.00000
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297 5.3400 0.00000
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299 5.4567 0.00000
300 5.4867 0.00000
301 5.5992 0.00000
302 5.6213 0.00000
303 5.7083 0.00000
304 5.7168 0.00000
305 5.8476 0.00000
306 5.9034 0.00000
307 5.9728 0.00000
308 6.0072 0.00000
309 6.0764 0.00000
310 6.1146 0.00000
311 6.1910 0.00000
312 6.2174 0.00000
313 6.2356 0.00000
314 6.2472 0.00000
315 6.3245 0.00000
316 6.3451 0.00000
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319 6.4460 0.00000
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324 6.5920 0.00000
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336 6.9234 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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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
19.212 26.810 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.810 37.417 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.018 0.074 -0.082 -0.008 -0.033
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0.199 -0.117 5.978 0.058 -0.119 -1.968 -0.015 0.046
0.018 -0.012 0.058 6.440 0.023 -0.015 -2.147 -0.009
0.074 -0.041 -0.119 0.023 5.975 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.015 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57581.82210 57529.84721-69162.32357 -92.74609 441.39201 -173.74643
Hartree 67514.50679 67220.67498-56866.03144 -7.44421 470.08846 -113.60976
E(xc) -2610.91474 -2609.46992 -2611.06936 0.55942 -0.13757 -0.42428
Local ************************118123.85463 105.17955 -930.86138 255.24140
n-local -800.33163 -794.93312 -780.92297 -10.70449 -4.52385 0.52101
augment 335.30063 332.07864 329.77176 0.94160 1.67530 1.96524
Kinetic 10529.83901 10478.36444 10441.81219 12.50129 25.56693 27.81259
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4253975 -24.2024177 -41.3115679 8.2870811 3.1998959 -2.2402248
in kB -13.2707384 -17.4315889 -29.7543113 5.9687008 2.3046983 -1.6135032
external PRESSURE = -20.1522129 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.474E+01 0.111E+02 0.734E+02 -.426E+01 -.103E+02 -.733E+02 -.453E+00 -.754E+00 -.274E-01 -.399E-04 -.115E-03 -.259E-03
0.238E+01 0.782E+01 0.231E+03 -.254E+01 -.761E+01 -.231E+03 0.810E-01 -.258E+00 -.302E+00 -.558E-05 -.385E-04 0.179E-03
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.221E-04 0.651E-04 -.221E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.730E-05 -.388E-04 -.285E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.843E-05 -.552E-04 -.414E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.181E-04 -.148E-04 -.174E-06
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.110E-04 0.712E-04 -.130E-03
-.343E+02 0.375E+02 -.269E+02 0.401E+02 -.403E+02 0.225E+02 -.581E+01 0.285E+01 0.436E+01 0.869E-05 -.515E-04 0.166E-05
0.453E+02 0.547E+02 -.969E+02 -.511E+02 -.594E+02 0.936E+02 0.581E+01 0.466E+01 0.329E+01 -.179E-04 -.112E-03 0.569E-04
0.462E+02 -.765E+02 -.146E+03 -.511E+02 0.832E+02 0.146E+03 0.489E+01 -.669E+01 0.436E+00 -.960E-04 -.253E-04 0.147E-03
-.251E+02 0.751E+02 -.163E+03 0.276E+02 -.828E+02 0.164E+03 -.249E+01 0.776E+01 -.544E+00 0.479E-04 -.316E-04 0.269E-03
0.358E+02 -.598E+00 -.198E+03 -.402E+02 -.222E+01 0.204E+03 0.456E+01 0.278E+01 -.636E+01 -.618E-05 0.479E-04 0.347E-03
-.905E+02 0.524E+01 -.161E+03 0.986E+02 -.562E+01 0.162E+03 -.811E+01 0.455E+00 -.155E+01 -.604E-04 0.729E-04 0.153E-03
-.517E+02 0.229E+02 -.131E+03 0.580E+02 -.264E+02 0.132E+03 -.679E+01 0.383E+01 -.975E+00 -.157E-03 0.820E-04 0.140E-03
0.324E+02 -.275E+02 -.602E+02 -.338E+02 0.277E+02 0.521E+02 0.138E+01 -.232E+00 0.812E+01 -.669E-04 0.726E-04 0.309E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.236E+02 0.103E+03 0.313E-12 0.629E-12 0.302E-11 0.136E+03 0.237E+02 -.103E+03 -.626E-03 0.104E-02 0.239E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.027372 0.084856 0.046227
3.64319 1.18663 7.19093 -0.076327 -0.052221 -0.087591
2.93987 0.84973 14.25106 -0.013652 0.011294 -0.002008
0.98016 3.85214 3.50165 -0.002557 -0.024262 -0.039574
0.91191 3.70066 10.83196 0.006519 0.538117 -0.532847
3.42637 3.59238 5.35134 -0.005995 0.014618 -0.092958
3.36713 3.36242 12.56502 0.005344 0.006851 -0.007486
1.25716 6.12920 8.94385 -0.103822 -0.213500 0.221630
3.70061 6.06168 7.17946 -0.040649 -0.000858 0.031783
3.26443 5.73368 14.51237 -0.050518 0.064099 -0.017278
1.10768 8.70983 3.42919 -0.002139 -0.006673 -0.050622
0.86185 8.51466 10.85531 0.492302 -0.260751 0.028162
3.50580 8.47334 5.34819 -0.024995 -0.027550 -0.096381
3.38455 8.15561 12.64024 0.010883 -0.025860 0.006819
6.08976 1.66641 9.05526 0.026687 -0.050793 -0.233451
8.47391 0.94253 7.21552 0.070374 -0.038079 -0.123974
7.93590 1.18551 14.44887 0.005601 -0.018039 -0.026813
5.81565 3.57445 3.47499 0.049774 -0.007726 -0.024628
5.84833 4.11701 10.79491 -0.274362 0.859374 -0.215802
8.25403 3.36542 5.37144 0.011566 0.063780 -0.100296
8.17657 3.44091 12.55438 0.014109 0.002090 -0.005545
6.16166 6.59339 9.01815 -0.055774 -0.082849 0.096592
8.53625 5.87040 7.14229 0.061754 0.020923 0.011230
7.98443 6.38667 15.22177 0.049201 -0.002436 -0.047491
5.88685 8.45173 3.45303 0.041210 0.001505 -0.012616
5.75108 8.99104 10.84739 0.363475 -0.648747 0.561887
8.35242 8.26439 5.29994 0.009036 0.012256 -0.123273
8.20857 8.34397 12.75401 0.002433 -0.021221 -0.001767
9.41004 3.76277 15.25240 0.042414 0.009600 0.012714
5.28993 2.08554 15.17641 -0.017181 -0.060248 -0.054405
5.56593 4.97338 16.26424 -0.307061 0.128033 -0.268279
0.69799 0.14651 2.41642 -0.012483 -0.017341 0.024486
0.79461 0.27824 10.26788 -0.104413 -0.026047 0.002402
2.93808 2.34424 6.28344 0.006231 0.004481 0.040719
2.91519 1.81154 12.92586 -0.043089 -0.021208 -0.009476
1.50512 2.61629 2.51596 0.002481 0.039154 0.014796
1.52236 2.69321 9.71735 -0.029287 -0.163175 -0.060443
4.07524 4.76882 6.27120 0.021411 -0.067946 -0.002998
3.51515 4.23929 13.94294 -0.018122 -0.043172 -0.081002
4.53334 3.00847 4.30796 0.030755 -0.021507 0.015899
4.37021 3.65170 11.25589 -0.495352 -0.659710 1.202255
2.17067 4.24195 4.54961 -0.036027 0.020068 0.024259
1.94066 3.96686 12.02626 -0.012072 0.005713 -0.025781
2.60550 0.68284 8.34240 0.018771 -0.004906 -0.007454
1.46875 0.68005 14.92939 -0.010548 -0.005738 -0.015702
0.13701 1.40821 7.86991 -0.030935 0.024997 -0.013413
8.73181 2.24436 15.43040 0.003011 0.007888 0.024024
0.49536 5.06854 2.56549 -0.005884 -0.018697 0.027627
0.69133 5.13438 10.09884 -0.286216 0.162691 -0.468197
3.00486 7.23003 6.27931 -0.012924 0.047783 -0.002817
3.75490 6.70956 13.28410 0.013920 0.042522 -0.061824
1.61609 7.42942 2.49391 0.004185 0.005598 0.026628
1.40408 7.58213 9.65039 -0.048923 0.129647 0.011825
4.11017 9.66701 6.28089 0.020246 -0.021884 0.029643
3.67109 9.20507 13.84767 -0.002538 0.015943 -0.007304
4.64460 7.88531 4.34328 0.010902 0.003574 0.037971
4.28641 8.47814 11.32577 0.136708 -0.108895 0.047924
2.27596 9.10900 4.49739 -0.010926 0.024445 0.039743
1.83461 8.38172 12.16762 -0.022669 -0.069934 -0.034371
2.70045 5.62431 8.39224 0.064277 0.018394 -0.064720
0.28041 6.25708 7.65577 -0.013685 0.061472 -0.076628
8.97670 5.22072 15.92506 -0.029956 0.030661 -0.000915
5.43753 9.62382 2.44379 0.011084 -0.012616 0.017756
5.60880 0.78033 10.33861 0.068775 -0.057262 0.252962
7.96584 1.89758 6.00423 -0.025238 0.021185 0.046239
7.65627 1.95880 13.02818 0.012117 0.018447 0.016993
6.33914 2.30596 2.53196 -0.011629 0.025458 0.010820
6.42018 3.16217 9.60558 0.084463 -0.052828 0.202448
8.56655 4.33340 6.63840 -0.011325 -0.086470 -0.027614
9.00908 4.17017 13.72361 0.028682 -0.007307 -0.011616
9.50238 3.20729 4.35038 0.048019 -0.033394 0.007876
9.22310 3.17975 11.40751 1.104188 -0.322176 -1.729383
6.98005 3.94776 4.55312 -0.040269 0.011701 0.019679
6.88379 4.24259 12.04832 0.001041 0.011427 0.003066
7.39455 0.94838 8.42524 -0.093194 0.025630 0.088052
6.50804 0.94702 15.23343 -0.039247 -0.002559 -0.025964
4.95317 1.81032 7.91203 0.079932 0.016815 0.096240
3.82841 1.45942 15.49759 0.069098 0.064452 -0.036576
5.40081 4.76328 2.47208 -0.007043 -0.004192 -0.003864
5.72889 5.64051 10.25825 -0.195979 0.060210 -0.329646
8.05086 6.77733 5.88571 -0.033157 0.038466 0.011268
8.21903 7.00068 13.69952 0.034721 -0.034475 0.065372
6.37924 7.16884 2.51406 0.011049 0.019091 0.018755
6.31915 8.09314 9.62248 -0.007137 0.126839 -0.044830
8.66875 9.20291 6.59193 0.011932 -0.019712 0.027441
8.64817 9.53604 13.90565 0.023511 0.020777 -0.004892
9.59971 8.13111 4.27945 0.059372 -0.028213 0.025770
9.12757 8.07245 11.38136 -0.638335 0.483416 1.578893
7.08244 8.86113 4.48485 -0.048957 0.037767 0.006087
6.75919 8.82789 12.16045 0.023007 0.000438 0.015637
7.56425 6.05952 8.42406 -0.024524 -0.006512 0.002949
6.55017 5.61948 15.13540 0.051472 -0.047362 -0.129330
5.06937 6.63853 7.82524 0.013564 0.021328 -0.039369
4.12469 5.70502 15.93347 0.200115 -0.086957 0.049078
5.55223 3.34167 16.15622 0.101189 -0.032152 -0.051477
5.25928 2.55769 13.59143 -0.003544 -0.102003 -0.014302
8.06458 7.56521 16.35610 -0.031681 -0.065643 -0.043316
1.18707 3.56666 15.78026 0.010246 -0.013655 -0.011892
1.76555 6.28713 14.82744 -0.045313 0.048742 0.017399
6.07392 5.27598 17.79107 -0.093610 0.206752 0.037830
3.71982 6.63423 18.62800 0.295818 -0.120082 0.338695
1.00570 1.09031 2.51267 0.003367 -0.016438 -0.014472
1.94674 2.90037 1.69924 0.007611 -0.015740 -0.006539
0.93543 5.96285 2.56643 0.010565 0.011606 -0.012897
2.04724 7.67811 1.65985 0.000433 -0.016828 0.000451
5.77267 0.81621 2.53088 0.002958 -0.015621 -0.028934
6.71537 2.57148 1.67677 0.000237 -0.012455 0.001731
5.77530 5.68547 2.53725 0.013505 0.018685 -0.012402
6.76885 7.42156 1.66092 0.003777 -0.019736 0.002551
6.00323 2.18874 13.06415 -0.002981 -0.019355 -0.040048
0.78495 0.12155 14.51088 -0.025102 -0.016137 -0.003974
7.48198 8.33875 16.27375 0.004957 -0.030956 -0.010376
1.46371 2.62900 15.83129 0.013737 -0.011169 0.000084
1.25094 5.94355 15.57817 0.122997 -0.038070 0.117742
7.03337 5.21305 17.94292 -0.082812 0.072506 0.077500
4.57510 6.14776 18.72106 -0.485217 0.347376 -0.055958
3.58034 6.64931 17.66373 -0.003111 -0.031493 0.043191
-----------------------------------------------------------------------------------
total drift: 0.060600 0.093272 0.026713
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0778402159 eV
energy without entropy= -847.0894360642 energy(sigma->0) = -847.08170550
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.987 0.503 2.121
4 0.627 0.982 0.503 2.113
5 0.624 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.966 0.491 2.079
11 0.627 0.983 0.505 2.115
12 0.619 0.978 0.513 2.110
13 0.619 0.975 0.508 2.102
14 0.621 0.978 0.509 2.108
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.478 2.052
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.519 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.467 2.028
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.945
29 0.624 0.959 0.477 2.060
30 0.628 0.977 0.494 2.099
31 0.624 0.969 0.490 2.084
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.221
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.243
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 1.238 3.004 0.006 4.248
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.986 0.005 4.225
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.233 2.997 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.989 0.005 4.227
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.948 0.006 4.195
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.986 0.006 4.233
93 1.231 3.007 0.005 4.242
94 1.237 2.967 0.006 4.210
95 1.233 2.994 0.005 4.233
96 1.244 2.985 0.010 4.240
97 1.243 2.955 0.011 4.209
98 1.245 2.959 0.011 4.215
99 1.241 2.966 0.010 4.218
100 1.240 2.966 0.010 4.216
101 1.249 2.932 0.015 4.196
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.151 0.005 0.000 0.157
117 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 108.12 239.32 16.12 363.56
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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): 1065.348
User time (sec): 879.755
System time (sec): 185.593
Elapsed time (sec): 1066.798
Maximum memory used (kb): 944628.
Average memory used (kb): N/A
Minor page faults: 310201
Major page faults: 0
Voluntary context switches: 22550