iterations/neb0_image02_iter80_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 2025.07.02 03:34:13
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 0.300 0.088 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 0.345 0.344 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 0.589 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 0.539- 51 1.62 55 1.62 57 1.62 59 1.63
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 0.815 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 0.840 0.354 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 0.821 0.653 0.649- 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 1.67
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.857 0.544- 82 1.64 90 1.64 88 1.67 86 1.72
29 0.967 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.213 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.573 0.511 0.691- 92 1.63 100 1.64 94 1.64 95 1.64
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 0.296 0.186 0.551- 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 0.360 0.435 0.594- 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 0.408 0.513- 5 1.60 7 1.64
44 0.267 0.070 0.356- 1 1.63 2 1.63
45 0.149 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 0.231 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 0.386 0.689 0.567- 14 1.62 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 0.375 0.945 0.591- 3 1.62 14 1.62
56 0.477 0.809 0.185- 13 1.63 25 1.63
57 0.440 0.870 0.483- 26 1.62 14 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.857 0.519- 14 1.63 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 0.922 0.535 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 0.202 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 0.927 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 0.707 0.436 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.650- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.151 0.661- 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 0.847 0.719 0.584- 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 0.889 0.979 0.593- 17 1.66 28 1.72
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 1.67
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.675 0.572 0.642- 24 1.63 31 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.425 0.586 0.679- 31 1.64 10 1.66
95 0.574 0.343 0.688- 30 1.62 31 1.64
96 0.538 0.257 0.579- 110 0.98 30 1.65
97 0.825 0.773 0.698- 112 0.97 24 1.64
98 0.123 0.365 0.673- 113 0.98 29 1.62
99 0.183 0.646 0.635- 114 0.97 10 1.63
100 0.620 0.552 0.756- 115 0.97 31 1.64
101 0.384 0.679 0.798- 116 0.98 117 0.98
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 0.223 0.556- 96 0.98
111 0.079 0.012 0.619- 45 0.98
112 0.768 0.854 0.694- 97 0.97
113 0.151 0.269 0.675- 98 0.98
114 0.138 0.609 0.668- 99 0.97
115 0.716 0.542 0.766- 100 0.97
116 0.474 0.636 0.802- 101 0.98
117 0.372 0.675 0.757- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.128209070 0.127878220 0.385805960
0.373878220 0.121776770 0.306941700
0.300429300 0.087755320 0.607924490
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345014030 0.344466290 0.535946980
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.335385040 0.588863450 0.618638180
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347038610 0.837007040 0.539357420
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.815036660 0.122073560 0.616767200
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839677290 0.354149760 0.535972150
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.821287530 0.653446750 0.648730400
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.843074550 0.856627950 0.544324660
0.966988290 0.386114060 0.651020120
0.543458870 0.212786990 0.646776010
0.572831320 0.510948950 0.691350590
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.296173220 0.185897370 0.551119410
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360335820 0.435234090 0.594380200
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199244380 0.407831900 0.513099750
0.267386660 0.070075480 0.356091680
0.149482400 0.069810310 0.636849150
0.014060210 0.144516440 0.335923740
0.895790960 0.230900400 0.658933270
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386073420 0.688890930 0.566541560
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.375436540 0.945178010 0.590751450
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187820080 0.856717140 0.519249360
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.922177560 0.535104000 0.679918100
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.786187520 0.202407960 0.556417350
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.926815020 0.428209460 0.585616640
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706504800 0.435675680 0.514315750
0.758857240 0.097326340 0.359627710
0.668040860 0.095767320 0.649627530
0.508313220 0.185781620 0.337721450
0.392359340 0.151398420 0.660817260
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.847289070 0.718905080 0.584442000
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.888781920 0.979435970 0.593287930
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693876570 0.905848910 0.519129150
0.776272950 0.621851440 0.359577360
0.675374270 0.572437190 0.642457420
0.520238550 0.681272050 0.334016810
0.425397760 0.585617880 0.678702450
0.573965400 0.342804880 0.687807200
0.537668800 0.257228320 0.578708630
0.825311020 0.772832160 0.697882210
0.123428320 0.365081900 0.673014980
0.183076280 0.646367630 0.634626800
0.619960510 0.551739360 0.756240380
0.384231710 0.678662040 0.798236950
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
0.616238790 0.223127610 0.556430150
0.079051900 0.012269720 0.619163310
0.767862180 0.853772530 0.694109490
0.151041460 0.268595330 0.675374430
0.137830650 0.609106770 0.668333150
0.716453030 0.541656760 0.765514850
0.474442490 0.635760010 0.802312570
0.372013620 0.675172320 0.756736380
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
0.30042930 0.08775532 0.60792449
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34501403 0.34446629 0.53594698
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33538504 0.58886345 0.61863818
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34703861 0.83700704 0.53935742
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81503666 0.12207356 0.61676720
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83967729 0.35414976 0.53597215
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.82128753 0.65344675 0.64873040
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84307455 0.85662795 0.54432466
0.96698829 0.38611406 0.65102012
0.54345887 0.21278699 0.64677601
0.57283132 0.51094895 0.69135059
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29617322 0.18589737 0.55111941
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36033582 0.43523409 0.59438020
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19924438 0.40783190 0.51309975
0.26738666 0.07007548 0.35609168
0.14948240 0.06981031 0.63684915
0.01406021 0.14451644 0.33592374
0.89579096 0.23090040 0.65893327
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38607342 0.68889093 0.56654156
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37543654 0.94517801 0.59075145
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18782008 0.85671714 0.51924936
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92217756 0.53510400 0.67991810
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78618752 0.20240796 0.55641735
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92681502 0.42820946 0.58561664
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70650480 0.43567568 0.51431575
0.75885724 0.09732634 0.35962771
0.66804086 0.09576732 0.64962753
0.50831322 0.18578162 0.33772145
0.39235934 0.15139842 0.66081726
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84728907 0.71890508 0.58444200
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88878192 0.97943597 0.59328793
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69387657 0.90584891 0.51912915
0.77627295 0.62185144 0.35957736
0.67537427 0.57243719 0.64245742
0.52023855 0.68127205 0.33401681
0.42539776 0.58561788 0.67870245
0.57396540 0.34280488 0.68780720
0.53766880 0.25722832 0.57870863
0.82531102 0.77283216 0.69788221
0.12342832 0.36508190 0.67301498
0.18307628 0.64636763 0.63462680
0.61996051 0.55173936 0.75624038
0.38423171 0.67866204 0.79823695
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
0.61623879 0.22312761 0.55643015
0.07905190 0.01226972 0.61916331
0.76786218 0.85377253 0.69410949
0.15104146 0.26859533 0.67537443
0.13783065 0.60910677 0.66833315
0.71645303 0.54165676 0.76551485
0.47444249 0.63576001 0.80231257
0.37201362 0.67517232 0.75673638
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.92747924 0.85511592 14.24226042
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36192711 3.35658976 12.55599434
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.26809915 5.73807389 14.49325732
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38165527 8.15606444 12.63589304
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.94197803 1.18952383 14.44942460
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.18208421 3.45094859 12.55658402
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
8.00288850 6.36739423 15.19824822
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.21518820 8.34725687 12.75226395
9.42264333 3.76241896 15.25189104
5.29563714 2.07346452 15.15246139
5.58185169 4.97885007 16.19674039
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.88600663 1.81144346 12.91144918
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51122754 4.24106025 13.92494912
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94150100 3.97404454 12.02073675
2.60550118 0.68283790 8.34240193
1.45660434 0.68025400 14.91989809
0.13700719 1.40821444 7.86991389
8.72887377 2.24996739 15.43727779
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76202295 6.71277367 13.27275437
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.65837379 9.21011699 13.83993593
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83017896 8.34812596 12.16480785
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98599324 5.21422461 15.92890367
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.66086277 1.97232793 13.03556762
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.03118214 4.17261001 13.71963924
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88440885 4.24536324 12.04922481
7.39454778 0.94837900 8.42524291
6.50960391 0.93318741 15.21926589
4.95316668 1.81031556 7.91203006
3.82327496 1.47527465 15.48141531
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.25625583 7.00524115 13.69212015
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.66057544 9.54393751 13.89935977
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76135534 8.82688165 12.16199160
7.56425203 6.05951942 8.42406333
6.58106301 5.57801116 15.05128685
5.06937091 6.63853286 7.82523894
4.14521190 5.70644802 15.90042381
5.59290253 3.34040045 16.11372698
5.23921684 2.50651506 13.55780060
8.04209468 7.53072387 16.34976109
1.20272505 3.55747486 15.76717959
1.78395386 6.29841302 14.86783359
6.04109360 5.37632488 17.71695763
3.74407674 6.61310009 18.70083983
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
6.00482797 2.17422683 13.03586750
0.77030701 0.11956008 14.50555989
7.48229480 8.31943274 16.26137502
1.47179632 2.61727885 15.82245603
1.34306596 5.93533128 15.65749517
6.98134759 5.27807680 17.93423694
4.62311944 6.19504898 18.79632215
3.62501976 6.57909514 17.72857775
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 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) : 0.4234856E+04 (-0.2386611E+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 = 46223.33666057
-Hartree energ DENC = -76326.81669116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03496392
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01313889
eigenvalues EBANDS = -1934.77173840
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.85625022 eV
energy without entropy = 4234.84311134 energy(sigma->0) = 4234.85187059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665145E+04 (-0.4563304E+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 = 46223.33666057
-Hartree energ DENC = -76326.81669116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03496392
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01651921
eigenvalues EBANDS = -6599.92018836
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.28881942 eV
energy without entropy = -430.30533863 energy(sigma->0) = -430.29432582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5130751E+03 (-0.5108632E+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 = 46223.33666057
-Hartree energ DENC = -76326.81669116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03496392
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01197401
eigenvalues EBANDS = -7112.99074848
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.36392473 eV
energy without entropy = -943.37589874 energy(sigma->0) = -943.36791607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221365E+02 (-0.1216795E+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 = 46223.33666057
-Hartree energ DENC = -76326.81669116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03496392
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01191845
eigenvalues EBANDS = -7125.20434103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.57757285 eV
energy without entropy = -955.58949130 energy(sigma->0) = -955.58154567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4008186E+00 (-0.4002646E+00)
number of electron 559.9999900 magnetization
augmentation part 51.8825525 magnetization
Broyden mixing:
rms(total) = 0.81266E+01 rms(broyden)= 0.81210E+01
rms(prec ) = 0.84379E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.33666057
-Hartree energ DENC = -76326.81669116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.03496392
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01190596
eigenvalues EBANDS = -7125.60514715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.97839146 eV
energy without entropy = -955.99029742 energy(sigma->0) = -955.98236011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079966E+03 (-0.4703998E+02)
number of electron 559.9999919 magnetization
augmentation part 42.2448052 magnetization
Broyden mixing:
rms(total) = 0.37646E+01 rms(broyden)= 0.37623E+01
rms(prec ) = 0.37973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1353
1.1353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.33666057
-Hartree energ DENC = -77630.47893067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.97099455
PAW double counting = 45930.29282876 -45533.65788934
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5774.17419293
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.98176226 eV
energy without entropy = -847.99335807 energy(sigma->0) = -847.98562753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4682333E+00 (-0.1440844E+01)
number of electron 559.9999919 magnetization
augmentation part 41.5650801 magnetization
Broyden mixing:
rms(total) = 0.14621E+01 rms(broyden)= 0.14619E+01
rms(prec ) = 0.14901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
1.2795 1.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.33666057
-Hartree energ DENC = -77838.44108107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.14820491
PAW double counting = 65626.74889463 -65229.79122766
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5577.24374721
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.51352899 eV
energy without entropy = -847.52512483 energy(sigma->0) = -847.51739427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3376302E+00 (-0.9624099E-01)
number of electron 559.9999918 magnetization
augmentation part 41.7778828 magnetization
Broyden mixing:
rms(total) = 0.59236E+00 rms(broyden)= 0.59234E+00
rms(prec ) = 0.60964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
1.0866 1.0866 2.4985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.33666057
-Hartree energ DENC = -77934.86766540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.12160489
PAW double counting = 75695.29903299 -75298.40038255
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.39391616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17589882 eV
energy without entropy = -847.18749467 energy(sigma->0) = -847.17976410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4727483E-01 (-0.4077042E-01)
number of electron 559.9999918 magnetization
augmentation part 41.7034817 magnetization
Broyden mixing:
rms(total) = 0.85466E-01 rms(broyden)= 0.85421E-01
rms(prec ) = 0.96120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4993
2.5221 1.0371 1.0371 1.4007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.33666057
-Hartree energ DENC = -78058.11099998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02026117
PAW double counting = 83528.29209159 -83131.96576242
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.42964176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12862399 eV
energy without entropy = -847.14021984 energy(sigma->0) = -847.13248927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.6496014E-02 (-0.7212086E-02)
number of electron 559.9999918 magnetization
augmentation part 41.6601363 magnetization
Broyden mixing:
rms(total) = 0.59459E-01 rms(broyden)= 0.59430E-01
rms(prec ) = 0.67707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
2.5548 1.6540 1.0258 1.0258 0.6528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.33666057
-Hartree energ DENC = -78081.15790300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58141744
PAW double counting = 83106.89824113 -82710.53621668
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5343.98608630
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13512001 eV
energy without entropy = -847.14671585 energy(sigma->0) = -847.13898529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.7865368E-04 (-0.6656478E-03)
number of electron 559.9999918 magnetization
augmentation part 41.6737262 magnetization
Broyden mixing:
rms(total) = 0.33691E-01 rms(broyden)= 0.33688E-01
rms(prec ) = 0.42574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
2.5021 2.2543 1.0333 1.0333 1.0122 1.0122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.33666057
-Hartree energ DENC = -78091.64753533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68294721
PAW double counting = 82894.72368526 -82498.28009772
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5333.67946818
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13504135 eV
energy without entropy = -847.14663720 energy(sigma->0) = -847.13890663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.1501534E-02 (-0.7024170E-03)
number of electron 559.9999918 magnetization
augmentation part 41.6739421 magnetization
Broyden mixing:
rms(total) = 0.11815E-01 rms(broyden)= 0.11803E-01
rms(prec ) = 0.20916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5029
2.9532 2.5216 1.1476 1.1476 0.9050 0.9225 0.9225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.33666057
-Hartree energ DENC = -78108.52070347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82534039
PAW double counting = 82569.18719741 -82172.67697731
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.01682731
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13654289 eV
energy without entropy = -847.14813873 energy(sigma->0) = -847.14040817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3634775E-02 (-0.4470805E-03)
number of electron 559.9999918 magnetization
augmentation part 41.6792225 magnetization
Broyden mixing:
rms(total) = 0.13560E-01 rms(broyden)= 0.13554E-01
rms(prec ) = 0.17674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5030
3.1307 2.5411 1.1362 1.1362 1.1494 1.1494 0.8903 0.8903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.33666057
-Hartree energ DENC = -78120.96207941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89398974
PAW double counting = 82471.15075764 -82074.59144646
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5304.69682658
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14017766 eV
energy without entropy = -847.15177351 energy(sigma->0) = -847.14404294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4248579E-02 (-0.2890930E-03)
number of electron 559.9999918 magnetization
augmentation part 41.6787303 magnetization
Broyden mixing:
rms(total) = 0.94123E-02 rms(broyden)= 0.94039E-02
rms(prec ) = 0.12259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5907
3.4713 2.4611 2.1487 1.1325 1.1325 0.9030 1.0356 1.0159 1.0159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.33666057
-Hartree energ DENC = -78128.19471312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91913304
PAW double counting = 82521.20700621 -82124.64723503
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5297.49404475
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14442624 eV
energy without entropy = -847.15602209 energy(sigma->0) = -847.14829152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4821895E-02 (-0.1158593E-03)
number of electron 559.9999918 magnetization
augmentation part 41.6764634 magnetization
Broyden mixing:
rms(total) = 0.34314E-02 rms(broyden)= 0.34251E-02
rms(prec ) = 0.53591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7109
4.8242 2.7651 2.4914 1.0856 1.0856 1.0787 1.0787 0.9109 0.9109 0.8775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.33666057
-Hartree energ DENC = -78136.32889166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95311437
PAW double counting = 82616.22235528 -82219.67099745
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5289.39025610
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14924813 eV
energy without entropy = -847.16084398 energy(sigma->0) = -847.15311342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2382944E-02 (-0.4243370E-04)
number of electron 559.9999918 magnetization
augmentation part 41.6752505 magnetization
Broyden mixing:
rms(total) = 0.37083E-02 rms(broyden)= 0.37070E-02
rms(prec ) = 0.43789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7167
5.3370 2.8269 2.4704 1.0338 1.0338 1.2292 1.0166 1.0166 1.1027 0.8574
0.9599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.33666057
-Hartree energ DENC = -78140.62459909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95798783
PAW double counting = 82636.19129223 -82239.64407533
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5285.09766414
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15163108 eV
energy without entropy = -847.16322693 energy(sigma->0) = -847.15549636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1083988E-02 (-0.2018208E-04)
number of electron 559.9999918 magnetization
augmentation part 41.6753491 magnetization
Broyden mixing:
rms(total) = 0.25172E-02 rms(broyden)= 0.25156E-02
rms(prec ) = 0.29902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7180
5.6354 2.8186 2.4572 1.0017 1.0017 1.2663 1.2663 1.3433 1.0530 1.0530
0.8597 0.8597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.33666057
-Hartree energ DENC = -78141.71259085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95266582
PAW double counting = 82619.71233328 -82223.16582097
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.00472976
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15271507 eV
energy without entropy = -847.16431092 energy(sigma->0) = -847.15658035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.7263688E-03 (-0.3070330E-05)
number of electron 559.9999918 magnetization
augmentation part 41.6756634 magnetization
Broyden mixing:
rms(total) = 0.13355E-02 rms(broyden)= 0.13352E-02
rms(prec ) = 0.17131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8599
6.8242 3.1968 2.4951 2.4951 0.9701 0.9701 1.1732 1.1732 0.8690 1.0219
1.0219 0.9840 0.9840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.33666057
-Hartree energ DENC = -78142.39345244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94923554
PAW double counting = 82608.95624882 -82212.41010476
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.32079601
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15344143 eV
energy without entropy = -847.16503728 energy(sigma->0) = -847.15730672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5529451E-03 (-0.3845176E-05)
number of electron 559.9999918 magnetization
augmentation part 41.6759756 magnetization
Broyden mixing:
rms(total) = 0.70207E-03 rms(broyden)= 0.70137E-03
rms(prec ) = 0.86160E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8593
7.0686 3.4296 2.6201 2.4836 0.9907 0.9907 1.2319 1.2319 1.0256 1.0256
0.8709 0.8709 1.0947 1.0947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.33666057
-Hartree energ DENC = -78143.10118438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94674283
PAW double counting = 82602.75570162 -82206.21033057
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.61035129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15399438 eV
energy without entropy = -847.16559023 energy(sigma->0) = -847.15785966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.1092893E-03 (-0.3059028E-05)
number of electron 559.9999918 magnetization
augmentation part 41.6756965 magnetization
Broyden mixing:
rms(total) = 0.64665E-03 rms(broyden)= 0.64555E-03
rms(prec ) = 0.72347E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8221
7.3359 3.5750 2.8141 2.4798 1.2471 1.2471 0.9855 0.9855 1.1667 1.0992
0.9144 0.9144 0.9648 0.8010 0.8010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.33666057
-Hartree energ DENC = -78143.26992427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94957879
PAW double counting = 82603.98098607 -82207.43549318
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.44467849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15410367 eV
energy without entropy = -847.16569952 energy(sigma->0) = -847.15796895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3529401E-04 (-0.3557468E-06)
number of electron 559.9999918 magnetization
augmentation part 41.6758539 magnetization
Broyden mixing:
rms(total) = 0.58048E-03 rms(broyden)= 0.58044E-03
rms(prec ) = 0.62750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8233
7.3702 3.7571 2.8167 2.4529 1.6960 1.2168 1.2168 1.0515 1.0515 0.8619
0.8928 0.8928 0.9680 0.9680 0.9796 0.9796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.33666057
-Hartree energ DENC = -78143.32507031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94926143
PAW double counting = 82603.30433695 -82206.75772034
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.39037410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15413896 eV
energy without entropy = -847.16573481 energy(sigma->0) = -847.15800425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1918519E-04 (-0.1919405E-06)
number of electron 559.9999918 magnetization
augmentation part 41.6758889 magnetization
Broyden mixing:
rms(total) = 0.27691E-03 rms(broyden)= 0.27682E-03
rms(prec ) = 0.31202E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9080
7.8302 4.7032 2.9482 2.4961 2.2483 0.9973 0.9973 1.2158 1.2158 0.9804
0.9804 1.0157 1.0157 1.0711 0.8612 0.8612 0.9988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.33666057
-Hartree energ DENC = -78143.36929715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94982702
PAW double counting = 82605.60297349 -82209.05583830
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.34725063
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15415815 eV
energy without entropy = -847.16575400 energy(sigma->0) = -847.15802343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8618539E-05 (-0.1624846E-06)
number of electron 559.9999918 magnetization
augmentation part 41.6758889 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46223.33666057
-Hartree energ DENC = -78143.43730922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95060419
PAW double counting = 82606.20494621 -82209.65754782
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.28028754
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15416677 eV
energy without entropy = -847.16576262 energy(sigma->0) = -847.15803205
--------------------------------------------------------------------------------------------------------
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 -90.3328 2 -90.3101 3 -90.2621 4 -89.9514 5 -90.0726
6 -90.2235 7 -90.4226 8 -90.1780 9 -90.2456 10 -90.2214
11 -89.9227 12 -90.4632 13 -90.2101 14 -90.3811 15 -90.4730
16 -90.2921 17 -91.2194 18 -89.9671 19 -90.4191 20 -90.1952
21 -90.4995 22 -90.2538 23 -90.1761 24 -90.6827 25 -89.9448
26 -90.6094 27 -90.1884 28 -91.1951 29 -90.7999 30 -90.7113
31 -90.5054 32 -75.4359 33 -76.3641 34 -76.1578 35 -76.0118
36 -76.4503 37 -76.1400 38 -76.1470 39 -75.9810 40 -76.0616
41 -76.2501 42 -76.0696 43 -75.7163 44 -76.2109 45 -76.3321
46 -76.2137 47 -76.7866 48 -75.4648 49 -75.9726 50 -76.1055
51 -76.2267 52 -76.4153 53 -76.1916 54 -76.1654 55 -76.2327
56 -76.0484 57 -76.3623 58 -76.0489 59 -76.3791 60 -76.1220
61 -76.0725 62 -76.5164 63 -75.4668 64 -76.5352 65 -76.1401
66 -76.9685 67 -76.5051 68 -76.4474 69 -76.1211 70 -76.6342
71 -76.0721 72 -76.3872 73 -76.0571 74 -76.5765 75 -76.2873
76 -76.8248 77 -76.3029 78 -76.4150 79 -75.4930 80 -76.1245
81 -76.0915 82 -76.5468 83 -76.4860 84 -76.2611 85 -76.1664
86 -76.9821 87 -76.0469 88 -76.5443 89 -76.0388 90 -76.5133
91 -76.1869 92 -76.3138 93 -76.1967 94 -76.3370 95 -76.6283
96 -76.6063 97 -76.3191 98 -76.4043 99 -76.0548 100 -76.4644
101 -74.5478 102 -38.9236 103 -40.6582 104 -38.9587 105 -40.6077
106 -38.9398 107 -40.7098 108 -38.9682 109 -40.6871 110 -40.4995
111 -40.3248 112 -40.5758 113 -40.2828 114 -40.1439 115 -40.7158
116 -38.4733 117 -38.5304
E-fermi : -1.0862 XC(G=0): -6.1446 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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277 -2.5015 2.00000
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279 -2.4235 2.00000
280 -1.2545 1.99989
281 2.5444 -0.00000
282 3.1357 -0.00000
283 3.6286 -0.00000
284 4.0480 -0.00000
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286 4.4687 0.00000
287 4.5003 0.00000
288 4.5614 0.00000
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290 4.8273 0.00000
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299 5.4572 0.00000
300 5.4888 0.00000
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304 5.7286 0.00000
305 5.8531 0.00000
306 5.9087 0.00000
307 5.9985 0.00000
308 6.0148 0.00000
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310 6.1355 0.00000
311 6.1901 0.00000
312 6.2164 0.00000
313 6.2383 0.00000
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315 6.3275 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
19.213 26.811 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.811 37.418 -0.003 -0.000 -0.002 -0.006 -0.000 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.019 -0.013 0.058 6.440 0.023 -0.014 -2.147 -0.009
0.074 -0.041 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.081 0.046 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.009 0.006 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.665
------------------------ 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 57896.96089 57792.30100-69466.11378 -89.44125 464.62305 -189.98171
Hartree 67818.61142 67486.42826-57161.48275 -4.13532 483.89819 -128.65222
E(xc) -2611.09020 -2609.64184 -2611.21360 0.59017 -0.12199 -0.38881
Local ************************118724.40271 99.08651 -967.54266 288.42533
n-local -799.74611 -794.73505 -780.69153 -10.89958 -4.12627 0.16677
augment 335.25885 332.07215 329.64869 0.90055 1.57494 1.88246
Kinetic 10531.32542 10479.55239 10441.46504 11.42530 23.64680 26.64835
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.0323210 -24.1231447 -40.3880336 7.5263798 1.9520569 -1.8998299
in kB -12.2673868 -17.3744932 -29.0891434 5.4208121 1.4059527 -1.3683366
external PRESSURE = -19.5770078 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
-----------------------------------------------------------------------------------------------
0.488E+01 0.113E+02 0.740E+02 -.438E+01 -.104E+02 -.740E+02 -.465E+00 -.777E+00 -.200E-01 -.343E-04 -.119E-03 -.227E-03
0.234E+01 0.786E+01 0.232E+03 -.250E+01 -.765E+01 -.232E+03 0.799E-01 -.258E+00 -.298E+00 -.569E-05 -.444E-04 0.201E-03
0.448E+02 0.565E+02 -.459E+03 -.448E+02 -.577E+02 0.459E+03 -.543E-01 0.119E+01 0.315E+00 0.416E-04 -.271E-03 0.408E-03
0.245E+01 -.906E+01 0.508E+03 -.278E+01 0.117E+02 -.510E+03 0.324E+00 -.271E+01 0.147E+01 0.522E-04 -.418E-04 0.121E-03
0.182E+02 0.449E-01 -.767E+02 -.153E+02 0.139E+01 0.773E+02 -.289E+01 -.878E+00 -.118E+01 -.990E-04 -.650E-04 -.455E-03
0.815E+01 0.291E+00 0.376E+03 -.797E+01 -.105E+00 -.376E+03 -.185E+00 -.169E+00 0.295E+00 -.473E-04 -.516E-04 0.397E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.949E-05 -.268E-04 -.268E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 -.225E-05 -.624E-04 -.194E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.185E-04 -.688E-05 -.600E-08
-.419E+02 -.147E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.195E-05 0.650E-04 -.115E-03
-.358E+02 0.353E+02 -.266E+02 0.418E+02 -.379E+02 0.223E+02 -.596E+01 0.256E+01 0.430E+01 -.471E-05 -.506E-04 0.726E-05
0.444E+02 0.549E+02 -.981E+02 -.502E+02 -.595E+02 0.948E+02 0.579E+01 0.465E+01 0.324E+01 -.209E-04 -.113E-03 0.565E-04
0.445E+02 -.782E+02 -.146E+03 -.492E+02 0.850E+02 0.145E+03 0.472E+01 -.684E+01 0.484E+00 -.953E-04 -.146E-04 0.141E-03
-.245E+02 0.750E+02 -.164E+03 0.269E+02 -.827E+02 0.165E+03 -.242E+01 0.776E+01 -.575E+00 0.504E-04 -.460E-04 0.272E-03
0.322E+02 0.147E+01 -.204E+03 -.361E+02 -.438E+01 0.211E+03 0.392E+01 0.293E+01 -.666E+01 -.268E-05 0.370E-04 0.376E-03
-.890E+02 0.779E+01 -.166E+03 0.971E+02 -.849E+01 0.168E+03 -.807E+01 0.732E+00 -.212E+01 -.470E-04 0.696E-04 0.147E-03
-.566E+02 0.189E+02 -.129E+03 0.639E+02 -.223E+02 0.130E+03 -.732E+01 0.346E+01 -.973E+00 -.175E-03 0.803E-04 0.123E-03
0.314E+02 -.216E+02 -.593E+02 -.326E+02 0.215E+02 0.515E+02 0.117E+01 0.193E+00 0.798E+01 -.793E-04 0.719E-04 0.302E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.229E+02 0.993E+02 0.618E-12 0.302E-12 -.102E-11 0.140E+03 0.229E+02 -.993E+02 -.654E-03 0.729E-03 0.248E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.035707 0.103318 0.033965
3.64319 1.18663 7.19093 -0.076927 -0.051961 -0.090785
2.92748 0.85512 14.24226 -0.014812 0.026493 -0.029410
0.98016 3.85214 3.50165 -0.002409 -0.023835 -0.038095
0.91191 3.70066 10.83196 -0.046561 0.560169 -0.596186
3.42637 3.59238 5.35134 -0.006060 0.017359 -0.091198
3.36193 3.35659 12.55599 0.014370 -0.024168 -0.043113
1.25716 6.12920 8.94385 -0.109310 -0.203441 0.243569
3.70061 6.06168 7.17946 -0.046607 -0.001755 0.038529
3.26810 5.73807 14.49326 -0.007601 0.008951 0.056268
1.10768 8.70983 3.42919 -0.002177 -0.007028 -0.049125
0.86185 8.51466 10.85531 0.434381 -0.361069 -0.036554
3.50580 8.47334 5.34819 -0.026469 -0.030157 -0.094446
3.38166 8.15606 12.63589 0.040348 0.004390 -0.022612
6.08976 1.66641 9.05526 0.030749 -0.045658 -0.239739
8.47391 0.94253 7.21552 0.068578 -0.039641 -0.126822
7.94198 1.18952 14.44942 0.044566 -0.029286 -0.040061
5.81565 3.57445 3.47499 0.049480 -0.007299 -0.022292
5.84833 4.11701 10.79491 -0.268115 0.867420 -0.193447
8.25403 3.36542 5.37144 0.012274 0.066486 -0.097961
8.18208 3.45095 12.55658 0.012423 0.005187 0.011464
6.16166 6.59339 9.01815 -0.054978 -0.089551 0.094871
8.53625 5.87040 7.14229 0.069753 0.022930 0.016615
8.00289 6.36739 15.19825 -0.008075 0.038742 0.005477
5.88685 8.45173 3.45303 0.040748 0.001740 -0.010082
5.75108 8.99104 10.84739 0.398459 -0.660799 0.599359
8.35242 8.26439 5.29994 0.009383 0.009829 -0.121347
8.21519 8.34726 12.75226 0.005983 0.033825 -0.015129
9.42264 3.76242 15.25189 0.001192 -0.008145 -0.000016
5.29564 2.07346 15.15246 -0.043935 -0.000905 0.002687
5.58185 4.97885 16.19674 -0.086358 0.021685 -0.098634
0.69799 0.14651 2.41642 -0.012815 -0.016933 0.024325
0.79461 0.27824 10.26788 -0.080958 -0.047813 0.050737
2.93808 2.34424 6.28344 0.006343 0.003242 0.041745
2.88601 1.81144 12.91145 -0.024720 -0.047845 0.050311
1.50512 2.61629 2.51596 0.002287 0.039103 0.014719
1.52236 2.69321 9.71735 -0.027606 -0.180303 -0.065206
4.07524 4.76882 6.27120 0.022084 -0.069627 -0.004938
3.51123 4.24106 13.92495 0.056274 -0.027331 0.026558
4.53334 3.00847 4.30796 0.031145 -0.021666 0.015337
4.37021 3.65170 11.25589 -0.454253 -0.659002 1.106781
2.17067 4.24195 4.54961 -0.036427 0.019757 0.023749
1.94150 3.97404 12.02074 -0.031117 0.024032 -0.031390
2.60550 0.68284 8.34240 0.016849 -0.005675 -0.003957
1.45660 0.68025 14.91990 0.018139 -0.007270 0.013963
0.13701 1.40821 7.86991 -0.029216 0.022156 -0.007777
8.72887 2.24997 15.43728 0.025780 0.001500 -0.007785
0.49536 5.06854 2.56549 -0.006291 -0.018497 0.027500
0.69133 5.13438 10.09884 -0.301749 0.173683 -0.496983
3.00486 7.23003 6.27931 -0.012026 0.050085 -0.005115
3.76202 6.71277 13.27275 -0.021172 -0.001360 -0.055286
1.61609 7.42942 2.49391 0.003966 0.005810 0.026652
1.40408 7.58213 9.65039 -0.056749 0.132609 -0.035279
4.11017 9.66701 6.28089 0.020318 -0.020319 0.030806
3.65837 9.21012 13.83994 0.009467 0.011934 0.016845
4.64460 7.88531 4.34328 0.011717 0.004278 0.037181
4.28641 8.47814 11.32577 0.160798 -0.059205 -0.007494
2.27596 9.10900 4.49739 -0.011154 0.025120 0.039429
1.83018 8.34813 12.16481 -0.031938 0.058351 -0.013492
2.70045 5.62431 8.39224 0.070995 0.017142 -0.071228
0.28041 6.25708 7.65577 -0.020423 0.060217 -0.085946
8.98599 5.21422 15.92890 -0.020398 -0.034419 -0.008964
5.43753 9.62382 2.44379 0.011123 -0.012185 0.017204
5.60880 0.78033 10.33861 0.070762 -0.059475 0.261497
7.96584 1.89758 6.00423 -0.025179 0.020434 0.047379
7.66086 1.97233 13.03557 -0.013365 -0.016511 0.015914
6.33914 2.30596 2.53196 -0.011601 0.025312 0.010232
6.42018 3.16217 9.60558 0.086708 -0.053129 0.208620
8.56655 4.33340 6.63840 -0.012875 -0.089096 -0.029719
9.03118 4.17261 13.71964 0.000957 -0.005293 0.003343
9.50238 3.20729 4.35038 0.047929 -0.033589 0.007529
9.22310 3.17975 11.40751 1.113412 -0.322988 -1.770803
6.98005 3.94776 4.55312 -0.041143 0.011503 0.018708
6.88441 4.24536 12.04922 0.005354 0.002186 0.008955
7.39455 0.94838 8.42524 -0.094687 0.025743 0.090020
6.50960 0.93319 15.21927 -0.032758 0.006695 0.007309
4.95317 1.81032 7.91203 0.080751 0.016196 0.099114
3.82327 1.47527 15.48142 0.035993 0.020115 -0.012598
5.40081 4.76328 2.47208 -0.006938 -0.003801 -0.004692
5.72889 5.64051 10.25825 -0.197508 0.059943 -0.331701
8.05086 6.77733 5.88571 -0.034446 0.040237 0.009355
8.25626 7.00524 13.69212 0.006623 -0.056035 0.060391
6.37924 7.16884 2.51406 0.011133 0.018886 0.017999
6.31915 8.09314 9.62248 -0.010324 0.133958 -0.037116
8.66875 9.20291 6.59193 0.011587 -0.017796 0.028138
8.66058 9.54394 13.89936 -0.028101 0.026458 0.001658
9.59971 8.13111 4.27945 0.059449 -0.027525 0.025268
9.12757 8.07245 11.38136 -0.582252 0.533860 1.449485
7.08244 8.86113 4.48485 -0.049711 0.038332 0.005406
6.76136 8.82688 12.16199 0.015282 0.000443 0.014431
7.56425 6.05952 8.42406 -0.027767 -0.005469 0.003531
6.58106 5.57801 15.05129 -0.023747 0.010006 -0.002649
5.06937 6.63853 7.82524 0.015355 0.023035 -0.038848
4.14521 5.70645 15.90042 0.047463 -0.000223 -0.019713
5.59290 3.34040 16.11373 0.020043 0.054887 0.001542
5.23922 2.50652 13.55780 0.012977 -0.038332 -0.032629
8.04209 7.53072 16.34976 -0.021224 -0.035060 -0.038875
1.20273 3.55747 15.76718 0.009276 -0.025005 0.010821
1.78395 6.29841 14.86783 -0.064586 -0.052263 0.004981
6.04109 5.37632 17.71696 -0.020789 -0.009192 0.000558
3.74408 6.61310 18.70084 -0.081584 0.049421 -0.087730
1.00570 1.09031 2.51267 0.003302 -0.016221 -0.014119
1.94674 2.90037 1.69924 0.007514 -0.015469 -0.006283
0.93543 5.96285 2.56643 0.010549 0.011791 -0.012530
2.04724 7.67811 1.65985 0.000364 -0.016792 0.000571
5.77267 0.81621 2.53088 0.002752 -0.015581 -0.028451
6.71537 2.57148 1.67677 0.000101 -0.012312 0.002542
5.77530 5.68547 2.53725 0.013206 0.018700 -0.011769
6.76885 7.42156 1.66092 0.003627 -0.019394 0.003551
6.00483 2.17423 13.03587 -0.017541 -0.001178 -0.020507
0.77031 0.11956 14.50556 0.012002 0.005660 0.002494
7.48229 8.31943 16.26138 -0.016853 -0.034560 -0.033819
1.47180 2.61728 15.82246 0.006064 0.016424 0.005342
1.34307 5.93533 15.65750 0.057331 0.024253 0.025704
6.98135 5.27808 17.93424 0.077149 0.027623 0.069428
4.62312 6.19505 18.79632 -0.095262 0.076408 0.045372
3.62502 6.57910 17.72858 -0.091047 0.060383 0.258613
-----------------------------------------------------------------------------------
total drift: 0.076070 0.073265 -0.005558
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1541667671 eV
energy without entropy= -847.1657626169 energy(sigma->0) = -847.15803205
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.474 2.005
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.971 0.493 2.088
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.514 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.125
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 2.029
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.904 0.443 1.950
29 0.624 0.959 0.476 2.060
30 0.628 0.976 0.493 2.096
31 0.626 0.973 0.493 2.092
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 1.237 2.977 0.006 4.220
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 1.235 3.003 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.989 0.006 4.229
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 2.991 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.949 0.006 4.197
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 2.994 0.007 4.243
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 2.996 0.007 4.244
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 1.237 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.219
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 2.977 0.005 4.212
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.963 0.006 4.207
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.211
91 1.231 3.008 0.005 4.244
92 1.241 2.982 0.007 4.229
93 1.231 3.007 0.005 4.242
94 1.238 2.972 0.006 4.216
95 1.233 2.991 0.005 4.229
96 1.243 2.986 0.010 4.240
97 1.243 2.956 0.011 4.209
98 1.245 2.959 0.011 4.215
99 1.243 2.962 0.011 4.215
100 1.241 2.968 0.010 4.219
101 1.250 2.932 0.015 4.197
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 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.153
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 0.152 0.006 0.000 0.158
116 0.154 0.006 0.000 0.161
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.14 239.34 16.13 363.61
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1052.606
User time (sec): 876.814
System time (sec): 175.792
Elapsed time (sec): 1053.775
Maximum memory used (kb): 941476.
Average memory used (kb): N/A
Minor page faults: 296170
Major page faults: 0
Voluntary context switches: 22263