./iterations/neb0_image02_iter54_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 14:17:47
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 0.301 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 0.589 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 0.348 0.837 0.539- 51 1.62 57 1.62 55 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 0.820 0.655 0.650- 92 1.63 97 1.63 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 0.843 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
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 1.62 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 1.64
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 0.299 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 0.150 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 0.386 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 0.377 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 1.62
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.859 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 0.922 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- 17 1.64 21 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 0.436 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.097 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 0.661- 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 0.844 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 1.72
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 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.673 0.575 0.645- 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 1.64 10 1.66
95 0.571 0.343 0.689- 30 1.62 31 1.64
96 0.540 0.261 0.580- 110 0.98 30 1.65
97 0.827 0.776 0.698- 112 0.97 24 1.63
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.181 0.646 0.633- 114 0.97 10 1.63
100 0.622 0.544 0.759- 115 0.97 31 1.64
101 0.382 0.681 0.796- 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 0.224 0.557- 96 0.98
111 0.080 0.012 0.619- 45 0.98
112 0.768 0.855 0.695- 97 0.97
113 0.150 0.269 0.676- 98 0.98
114 0.130 0.609 0.666- 99 0.97
115 0.721 0.536 0.766- 100 0.97
116 0.471 0.631 0.800- 101 0.99
117 0.369 0.681 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
0.301484100 0.087239920 0.608240720
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345638720 0.344908720 0.536208560
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.334504110 0.588909900 0.619255470
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.347587000 0.836809580 0.539498060
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814494890 0.121721560 0.616705040
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.839222090 0.353369430 0.535877650
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.819708790 0.655136080 0.649608890
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.842522430 0.856208720 0.544462760
0.965908410 0.386394270 0.651053550
0.543044690 0.213592870 0.647627610
0.570876650 0.510399140 0.693548300
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.298704570 0.185792430 0.551649730
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.360692140 0.435109480 0.594970050
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.199159710 0.407203580 0.513299380
0.267386660 0.070075480 0.356091680
0.150383730 0.069826810 0.637107350
0.014060210 0.144516440 0.335923740
0.895973910 0.230479130 0.658757540
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.386384930 0.688875070 0.567033010
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376643790 0.944730980 0.591037850
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.188317690 0.858845820 0.519236260
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.921705810 0.536028160 0.679734410
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785854100 0.201306070 0.556154900
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924944700 0.427928590 0.585741360
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706446730 0.435510830 0.514279960
0.758857240 0.097326340 0.359627710
0.667709080 0.096792550 0.650059050
0.508313220 0.185781620 0.337721450
0.393088290 0.150054750 0.661308950
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.844383220 0.718424610 0.584848760
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.887793570 0.978856580 0.593515510
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693770020 0.906025890 0.519098340
0.776272950 0.621851440 0.359577360
0.672822540 0.575489420 0.645334060
0.520238550 0.681272050 0.334016810
0.423363120 0.585439040 0.679724000
0.571012290 0.342678410 0.689348800
0.539536950 0.261285070 0.579930810
0.827355290 0.775750610 0.697984000
0.122108660 0.365806980 0.673450570
0.181119050 0.646318230 0.633377930
0.622436530 0.543810760 0.758806330
0.382328690 0.680648070 0.795556270
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
0.616259560 0.224312880 0.557379000
0.080093690 0.012387310 0.619347520
0.768053690 0.855395270 0.694616890
0.150362620 0.269485830 0.675687000
0.130153540 0.609386050 0.665620510
0.720658600 0.536124970 0.765824110
0.470559580 0.631493720 0.799506020
0.368989960 0.680725970 0.754479550
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
0.30148410 0.08723992 0.60824072
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34563872 0.34490872 0.53620856
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33450411 0.58890990 0.61925547
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34758700 0.83680958 0.53949806
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81449489 0.12172156 0.61670504
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83922209 0.35336943 0.53587765
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81970879 0.65513608 0.64960889
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84252243 0.85620872 0.54446276
0.96590841 0.38639427 0.65105355
0.54304469 0.21359287 0.64762761
0.57087665 0.51039914 0.69354830
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29870457 0.18579243 0.55164973
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.36069214 0.43510948 0.59497005
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19915971 0.40720358 0.51329938
0.26738666 0.07007548 0.35609168
0.15038373 0.06982681 0.63710735
0.01406021 0.14451644 0.33592374
0.89597391 0.23047913 0.65875754
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.38638493 0.68887507 0.56703301
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37664379 0.94473098 0.59103785
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18831769 0.85884582 0.51923626
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92170581 0.53602816 0.67973441
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78585410 0.20130607 0.55615490
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92494470 0.42792859 0.58574136
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70644673 0.43551083 0.51427996
0.75885724 0.09732634 0.35962771
0.66770908 0.09679255 0.65005905
0.50831322 0.18578162 0.33772145
0.39308829 0.15005475 0.66130895
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84438322 0.71842461 0.58484876
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88779357 0.97885658 0.59351551
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69377002 0.90602589 0.51909834
0.77627295 0.62185144 0.35957736
0.67282254 0.57548942 0.64533406
0.52023855 0.68127205 0.33401681
0.42336312 0.58543904 0.67972400
0.57101229 0.34267841 0.68934880
0.53953695 0.26128507 0.57993081
0.82735529 0.77575061 0.69798400
0.12210866 0.36580698 0.67345057
0.18111905 0.64631823 0.63337793
0.62243653 0.54381076 0.75880633
0.38232869 0.68064807 0.79555627
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
0.61625956 0.22431288 0.55737900
0.08009369 0.01238731 0.61934752
0.76805369 0.85539527 0.69461689
0.15036262 0.26948583 0.67568700
0.13015354 0.60938605 0.66562051
0.72065860 0.53612497 0.76582411
0.47055958 0.63149372 0.79950602
0.36898996 0.68072597 0.75447955
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.93775755 0.85009370 14.24966895
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36801429 3.36090094 12.56212256
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.25951509 5.73852652 14.50771899
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.38699896 8.15414033 12.63918791
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93669885 1.18609383 14.44796833
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17764860 3.44334480 12.55437010
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.98750476 6.38385561 15.21882920
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20980817 8.34317175 12.75549931
9.41212064 3.76514941 15.25267423
5.29160123 2.08131727 15.17241241
5.56280476 4.97349255 16.24822764
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91067292 1.81042089 12.92387335
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.51469963 4.23984601 13.93876794
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.94067595 3.96792199 12.02541362
2.60550118 0.68283790 8.34240193
1.46538719 0.68041478 14.92594712
0.13700719 1.40821444 7.86991389
8.73065649 2.24586240 15.43316084
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.76505840 6.71261912 13.28426791
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67013762 9.20576098 13.84664562
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.83502783 8.36886850 12.16450094
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.98139636 5.22322992 15.92460024
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65761382 1.96159076 13.02941903
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.01295714 4.16987312 13.72256114
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88384300 4.24375689 12.04838633
7.39454778 0.94837900 8.42524291
6.50637094 0.94317758 15.22937540
4.95316668 1.81031556 7.91203006
3.83037809 1.46218150 15.49293446
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.22794030 7.00055930 13.70164960
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.65094464 9.53829175 13.90469144
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.76031708 8.82860620 12.16126980
7.56425203 6.05951942 8.42406333
6.55619813 5.60775307 15.11867985
5.06937091 6.63853286 7.82523894
4.12538572 5.70470535 15.92435636
5.56412648 3.33916808 16.14984309
5.25742069 2.54604533 13.58643344
8.06201470 7.55916218 16.35214580
1.18986586 3.56454027 15.77738445
1.76488198 6.29793165 14.83857546
6.06522073 5.29906606 17.77707188
3.72553310 6.63245260 18.63803772
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
6.00503036 2.18577648 13.05809685
0.78045855 0.12070591 14.50987551
7.48416093 8.33524524 16.27326222
1.46518149 2.62595616 15.82977882
1.26825774 5.93805267 15.59394431
7.02232801 5.22417327 17.94148219
4.58528313 6.15347689 18.73057119
3.59555625 6.63321168 17.67570546
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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) : 0.4233391E+04 (-0.2386506E+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 = 46004.74850289
-Hartree energ DENC = -76109.91405929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93903670
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00856563
eigenvalues EBANDS = -1934.45118695
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4233.39077538 eV
energy without entropy = 4233.38220976 energy(sigma->0) = 4233.38792017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663848E+04 (-0.4562622E+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 = 46004.74850289
-Hartree energ DENC = -76109.91405929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93903670
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02218032
eigenvalues EBANDS = -6598.31240843
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.45683141 eV
energy without entropy = -430.47901172 energy(sigma->0) = -430.46422484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128812E+03 (-0.5106740E+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 = 46004.74850289
-Hartree energ DENC = -76109.91405929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93903670
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01193311
eigenvalues EBANDS = -7111.18334814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.33801832 eV
energy without entropy = -943.34995143 energy(sigma->0) = -943.34199602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1219836E+02 (-0.1215312E+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 = 46004.74850289
-Hartree energ DENC = -76109.91405929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93903670
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01188142
eigenvalues EBANDS = -7123.38166062
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.53638249 eV
energy without entropy = -955.54826392 energy(sigma->0) = -955.54034297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4005056E+00 (-0.3999596E+00)
number of electron 559.9999797 magnetization
augmentation part 51.8845570 magnetization
Broyden mixing:
rms(total) = 0.81237E+01 rms(broyden)= 0.81180E+01
rms(prec ) = 0.84352E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.74850289
-Hartree energ DENC = -76109.91405929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93903670
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01187037
eigenvalues EBANDS = -7123.78215515
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.93688807 eV
energy without entropy = -955.94875845 energy(sigma->0) = -955.94084487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080178E+03 (-0.4706281E+02)
number of electron 559.9999833 magnetization
augmentation part 42.2442736 magnetization
Broyden mixing:
rms(total) = 0.37632E+01 rms(broyden)= 0.37609E+01
rms(prec ) = 0.37959E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
1.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.74850289
-Hartree energ DENC = -77413.24573323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.88137752
PAW double counting = 45911.76859378 -45515.13104055
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5772.66954462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.91907740 eV
energy without entropy = -847.93067322 energy(sigma->0) = -847.92294267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4627301E+00 (-0.1440951E+01)
number of electron 559.9999834 magnetization
augmentation part 41.5652999 magnetization
Broyden mixing:
rms(total) = 0.14614E+01 rms(broyden)= 0.14612E+01
rms(prec ) = 0.14893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.2790 1.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.74850289
-Hartree energ DENC = -77620.45327559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.03569440
PAW double counting = 65576.75048371 -65179.78476500
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5576.48175459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.45634734 eV
energy without entropy = -847.46794318 energy(sigma->0) = -847.46021262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3344423E+00 (-0.9565290E-01)
number of electron 559.9999833 magnetization
augmentation part 41.7777392 magnetization
Broyden mixing:
rms(total) = 0.59280E+00 rms(broyden)= 0.59278E+00
rms(prec ) = 0.61005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
1.0865 1.0865 2.5009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.74850289
-Hartree energ DENC = -77716.42292898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.00308128
PAW double counting = 75621.07942680 -75224.17318985
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5484.08556401
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12190502 eV
energy without entropy = -847.13350087 energy(sigma->0) = -847.12577030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4610296E-01 (-0.4081284E-01)
number of electron 559.9999833 magnetization
augmentation part 41.7036626 magnetization
Broyden mixing:
rms(total) = 0.85531E-01 rms(broyden)= 0.85487E-01
rms(prec ) = 0.96051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
2.5212 1.0378 1.0378 1.4072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.74850289
-Hartree energ DENC = -77839.40374600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.90598138
PAW double counting = 83458.88662161 -83062.55347936
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5366.38844943
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.07580206 eV
energy without entropy = -847.08739791 energy(sigma->0) = -847.07966734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7102618E-02 (-0.7288351E-02)
number of electron 559.9999833 magnetization
augmentation part 41.6600171 magnetization
Broyden mixing:
rms(total) = 0.59384E-01 rms(broyden)= 0.59355E-01
rms(prec ) = 0.67540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
2.5537 1.6594 1.0269 1.0269 0.6464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.74850289
-Hartree energ DENC = -77862.24811980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46168623
PAW double counting = 83021.95418905 -82625.58506847
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5344.14286142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08290468 eV
energy without entropy = -847.09450053 energy(sigma->0) = -847.08676996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1296931E-03 (-0.6666269E-03)
number of electron 559.9999833 magnetization
augmentation part 41.6736462 magnetization
Broyden mixing:
rms(total) = 0.33871E-01 rms(broyden)= 0.33868E-01
rms(prec ) = 0.42634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.5035 2.2401 1.0331 1.0331 1.0127 1.0127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.74850289
-Hartree energ DENC = -77872.54289180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56218344
PAW double counting = 82813.50402556 -82417.05421522
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5334.02940607
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08303437 eV
energy without entropy = -847.09463022 energy(sigma->0) = -847.08689965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1627624E-02 (-0.7022777E-03)
number of electron 559.9999833 magnetization
augmentation part 41.6740097 magnetization
Broyden mixing:
rms(total) = 0.11846E-01 rms(broyden)= 0.11834E-01
rms(prec ) = 0.20893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
2.9483 2.5215 1.1459 1.1459 0.9019 0.9234 0.9234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.74850289
-Hartree energ DENC = -77889.11412310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70251714
PAW double counting = 82492.40888002 -82095.89353292
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5317.66567286
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08466200 eV
energy without entropy = -847.09625784 energy(sigma->0) = -847.08852728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.3564897E-02 (-0.4411035E-03)
number of electron 559.9999833 magnetization
augmentation part 41.6792242 magnetization
Broyden mixing:
rms(total) = 0.13500E-01 rms(broyden)= 0.13494E-01
rms(prec ) = 0.17611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
3.1284 2.5423 1.1404 1.1404 1.1470 1.1470 0.8926 0.8926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.74850289
-Hartree energ DENC = -77901.45739572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77167306
PAW double counting = 82391.71305915 -81995.14828688
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5305.44454624
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08822689 eV
energy without entropy = -847.09982274 energy(sigma->0) = -847.09209218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4203328E-02 (-0.2931295E-03)
number of electron 559.9999833 magnetization
augmentation part 41.6789694 magnetization
Broyden mixing:
rms(total) = 0.94222E-02 rms(broyden)= 0.94138E-02
rms(prec ) = 0.12250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5868
3.4586 2.4657 2.1199 1.1329 1.1329 0.9021 1.0353 1.0168 1.0168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.74850289
-Hartree energ DENC = -77908.63953229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79617601
PAW double counting = 82440.59638694 -82044.03028327
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.29244734
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09243022 eV
energy without entropy = -847.10402607 energy(sigma->0) = -847.09629550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4733857E-02 (-0.1149895E-03)
number of electron 559.9999833 magnetization
augmentation part 41.6765792 magnetization
Broyden mixing:
rms(total) = 0.34329E-02 rms(broyden)= 0.34266E-02
rms(prec ) = 0.53837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7065
4.7908 2.7588 2.4945 1.0896 1.0896 1.0749 1.0749 0.9075 0.9075 0.8767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.74850289
-Hartree energ DENC = -77916.61245511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83076240
PAW double counting = 82534.51517589 -82137.95781378
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5290.35010321
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09716408 eV
energy without entropy = -847.10875993 energy(sigma->0) = -847.10102936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2409216E-02 (-0.4284918E-04)
number of electron 559.9999833 magnetization
augmentation part 41.6754465 magnetization
Broyden mixing:
rms(total) = 0.37249E-02 rms(broyden)= 0.37235E-02
rms(prec ) = 0.43956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7159
5.3280 2.8289 2.4707 1.0355 1.0355 1.2203 1.0175 1.0175 1.1118 0.9463
0.8625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.74850289
-Hartree energ DENC = -77920.95232182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83552902
PAW double counting = 82556.05278529 -82159.49936301
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5286.01347251
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.09957329 eV
energy without entropy = -847.11116914 energy(sigma->0) = -847.10343858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1071923E-02 (-0.2093563E-04)
number of electron 559.9999833 magnetization
augmentation part 41.6755348 magnetization
Broyden mixing:
rms(total) = 0.25154E-02 rms(broyden)= 0.25136E-02
rms(prec ) = 0.29869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7120
5.6264 2.8176 2.4614 1.2534 1.2534 1.0051 1.0051 1.3127 1.0531 1.0531
0.8515 0.8515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.74850289
-Hartree energ DENC = -77922.06909119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83018639
PAW double counting = 82539.76109588 -82143.20837645
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.89172958
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10064522 eV
energy without entropy = -847.11224107 energy(sigma->0) = -847.10451050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.6950157E-03 (-0.3043198E-05)
number of electron 559.9999833 magnetization
augmentation part 41.6758481 magnetization
Broyden mixing:
rms(total) = 0.13448E-02 rms(broyden)= 0.13445E-02
rms(prec ) = 0.17289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8563
6.7888 3.1851 2.4976 2.4976 0.9705 0.9705 1.1772 1.1772 0.8691 1.0260
1.0260 0.9735 0.9735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.74850289
-Hartree energ DENC = -77922.73195629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82691837
PAW double counting = 82529.44800338 -82132.89565388
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5284.22592154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10134023 eV
energy without entropy = -847.11293608 energy(sigma->0) = -847.10520552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5727403E-03 (-0.3956650E-05)
number of electron 559.9999833 magnetization
augmentation part 41.6761600 magnetization
Broyden mixing:
rms(total) = 0.70733E-03 rms(broyden)= 0.70662E-03
rms(prec ) = 0.86568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8530
7.0529 3.4048 2.6057 2.4827 0.9897 0.9897 1.2206 1.2206 1.0263 1.0263
0.8680 0.8680 1.0937 1.0937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.74850289
-Hartree energ DENC = -77923.45655600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82426431
PAW double counting = 82522.48259299 -82125.93106891
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.49841509
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10191297 eV
energy without entropy = -847.11350882 energy(sigma->0) = -847.10577826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.1059216E-03 (-0.3065726E-05)
number of electron 559.9999833 magnetization
augmentation part 41.6759004 magnetization
Broyden mixing:
rms(total) = 0.63245E-03 rms(broyden)= 0.63132E-03
rms(prec ) = 0.71266E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8158
7.3055 3.5531 2.8082 2.4796 1.2483 1.2483 0.9858 0.9858 1.1801 1.0778
0.9226 0.9226 0.9633 0.8219 0.7344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.74850289
-Hartree energ DENC = -77923.62332775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82702506
PAW double counting = 82523.97671852 -82127.42514418
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.33456028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10201890 eV
energy without entropy = -847.11361474 energy(sigma->0) = -847.10588418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3833867E-04 (-0.3351927E-06)
number of electron 559.9999833 magnetization
augmentation part 41.6760343 magnetization
Broyden mixing:
rms(total) = 0.56348E-03 rms(broyden)= 0.56344E-03
rms(prec ) = 0.61221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8232
7.3896 3.7607 2.8152 2.4506 1.6930 1.2205 1.2205 1.0540 1.0540 0.8594
0.8814 0.8814 0.9673 0.9673 0.9785 0.9785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.74850289
-Hartree energ DENC = -77923.68112805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82689433
PAW double counting = 82523.19803364 -82126.64538011
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.27774678
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10205723 eV
energy without entropy = -847.11365308 energy(sigma->0) = -847.10592252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2079324E-04 (-0.1998808E-06)
number of electron 559.9999833 magnetization
augmentation part 41.6760737 magnetization
Broyden mixing:
rms(total) = 0.26168E-03 rms(broyden)= 0.26158E-03
rms(prec ) = 0.29750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9038
7.8092 4.6845 2.9426 2.4974 2.2579 0.9922 0.9922 1.2000 1.2000 0.9844
0.9844 1.0178 1.0178 1.0652 1.0099 0.8547 0.8547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.74850289
-Hartree energ DENC = -77923.73126220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82741861
PAW double counting = 82525.49769604 -82128.94447362
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.22872659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10207803 eV
energy without entropy = -847.11367388 energy(sigma->0) = -847.10594331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8768831E-05 (-0.1618226E-06)
number of electron 559.9999833 magnetization
augmentation part 41.6760737 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46004.74850289
-Hartree energ DENC = -77923.79724280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82822780
PAW double counting = 82526.09910865 -82129.54562704
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.16382313
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10208680 eV
energy without entropy = -847.11368264 energy(sigma->0) = -847.10595208
--------------------------------------------------------------------------------------------------------
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 -90.3306 2 -90.3110 3 -90.2503 4 -89.9518 5 -90.0895
6 -90.2249 7 -90.4422 8 -90.1893 9 -90.2501 10 -90.2571
11 -89.9230 12 -90.4633 13 -90.2116 14 -90.3919 15 -90.4741
16 -90.2929 17 -91.2182 18 -89.9668 19 -90.4223 20 -90.1966
21 -90.5010 22 -90.2586 23 -90.1805 24 -90.6964 25 -89.9446
26 -90.6074 27 -90.1898 28 -91.2229 29 -90.8229 30 -90.6781
31 -90.5554 32 -75.4355 33 -76.3519 34 -76.1591 35 -76.0159
36 -76.4501 37 -76.1432 38 -76.1499 39 -75.9595 40 -76.0622
41 -76.2698 42 -76.0707 43 -75.7272 44 -76.2108 45 -76.3379
46 -76.2132 47 -76.7791 48 -75.4647 49 -75.9907 50 -76.1086
51 -76.2121 52 -76.4152 53 -76.2055 54 -76.1666 55 -76.2177
56 -76.0491 57 -76.3660 58 -76.0497 59 -76.3630 60 -76.1297
61 -76.0799 62 -76.5573 63 -75.4659 64 -76.5333 65 -76.1411
66 -76.9685 67 -76.5040 68 -76.4510 69 -76.1241 70 -76.6417
71 -76.0729 72 -76.3978 73 -76.0578 74 -76.5800 75 -76.2884
76 -76.8097 77 -76.3041 78 -76.4080 79 -75.4921 80 -76.1316
81 -76.0942 82 -76.5583 83 -76.4847 84 -76.2639 85 -76.1679
86 -76.9843 87 -76.0477 88 -76.5575 89 -76.0393 90 -76.5182
91 -76.1919 92 -76.3286 93 -76.2011 94 -76.3536 95 -76.6184
96 -76.5816 97 -76.3494 98 -76.4092 99 -76.0679 100 -76.4664
101 -74.5486 102 -38.9233 103 -40.6579 104 -38.9586 105 -40.6075
106 -38.9388 107 -40.7081 108 -38.9671 109 -40.6851 110 -40.4974
111 -40.3415 112 -40.6106 113 -40.2846 114 -40.1652 115 -40.6912
116 -38.3723 117 -38.6409
E-fermi : -1.0912 XC(G=0): -6.1458 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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260 -3.0914 2.00000
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263 -3.0384 2.00000
264 -3.0148 2.00000
265 -3.0023 2.00000
266 -2.9769 2.00000
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268 -2.9440 2.00000
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270 -2.8520 2.00000
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272 -2.7527 2.00000
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274 -2.6992 2.00000
275 -2.6642 2.00000
276 -2.5586 2.00000
277 -2.5018 2.00000
278 -2.4711 2.00000
279 -2.4236 2.00000
280 -1.2595 1.99998
281 2.5291 -0.00000
282 3.1351 -0.00000
283 3.6195 -0.00000
284 4.0255 -0.00000
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286 4.4708 0.00000
287 4.5026 0.00000
288 4.5583 0.00000
289 4.6096 0.00000
290 4.8326 0.00000
291 4.8352 0.00000
292 5.1205 0.00000
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294 5.1846 0.00000
295 5.2334 0.00000
296 5.2814 0.00000
297 5.3414 0.00000
298 5.3863 0.00000
299 5.4576 0.00000
300 5.4870 0.00000
301 5.5988 0.00000
302 5.6262 0.00000
303 5.7113 0.00000
304 5.7220 0.00000
305 5.8487 0.00000
306 5.9031 0.00000
307 5.9813 0.00000
308 6.0097 0.00000
309 6.0800 0.00000
310 6.1220 0.00000
311 6.1897 0.00000
312 6.2161 0.00000
313 6.2395 0.00000
314 6.2526 0.00000
315 6.3213 0.00000
316 6.3455 0.00000
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319 6.4441 0.00000
320 6.5080 0.00000
321 6.5387 0.00000
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323 6.5762 0.00000
324 6.5936 0.00000
325 6.6248 0.00000
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335 6.8899 0.00000
336 6.9251 0.00000
337 6.9756 0.00000
338 7.0218 0.00000
339 7.0357 0.00000
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 26.810 -0.002 -0.000 -0.001 -0.004 -0.000 -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
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0.018 -0.012 0.058 6.440 0.023 -0.015 -2.147 -0.009
0.074 -0.041 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.081 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 0.665
------------------------ 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 57647.36939 57587.73827-69230.54764 -94.92617 443.00689 -178.78600
Hartree 67576.29052 67277.86953-56930.24303 -7.89112 471.43901 -116.90786
E(xc) -2610.93342 -2609.47910 -2611.08582 0.56774 -0.12921 -0.41664
Local ************************118256.49080 107.74778 -933.98187 263.66589
n-local -800.12936 -794.97463 -781.08699 -10.88172 -4.55401 0.35653
augment 335.28955 332.06218 329.78433 0.95222 1.66564 1.96898
Kinetic 10529.84109 10478.19305 10442.18685 12.50461 25.31894 27.86368
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4600477 -24.4230219 -40.9043155 8.0733444 2.7653859 -2.2554288
in kB -13.2956949 -17.5904772 -29.4609911 5.8147588 1.9917461 -1.6244537
external PRESSURE = -20.1157211 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
-----------------------------------------------------------------------------------------------
0.476E+01 0.112E+02 0.734E+02 -.428E+01 -.103E+02 -.734E+02 -.457E+00 -.761E+00 -.254E-01 -.374E-04 -.118E-03 -.243E-03
0.238E+01 0.782E+01 0.231E+03 -.254E+01 -.761E+01 -.231E+03 0.818E-01 -.257E+00 -.300E+00 -.827E-05 -.461E-04 0.182E-03
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0.244E+01 -.907E+01 0.508E+03 -.277E+01 0.118E+02 -.509E+03 0.324E+00 -.271E+01 0.147E+01 0.387E-04 -.319E-04 0.122E-03
0.174E+02 -.494E+00 -.776E+02 -.146E+02 0.184E+01 0.781E+02 -.279E+01 -.807E+00 -.107E+01 -.927E-04 -.464E-04 -.437E-03
0.816E+01 0.278E+00 0.375E+03 -.799E+01 -.950E-01 -.375E+03 -.184E+00 -.167E+00 0.296E+00 -.427E-04 -.543E-04 0.389E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.811E-05 -.318E-04 -.291E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.274E-05 -.584E-04 -.315E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.203E-04 -.138E-04 -.383E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.602E-05 0.665E-04 -.124E-03
-.345E+02 0.369E+02 -.267E+02 0.403E+02 -.397E+02 0.223E+02 -.584E+01 0.278E+01 0.436E+01 0.456E-05 -.526E-04 0.730E-05
0.450E+02 0.547E+02 -.972E+02 -.508E+02 -.594E+02 0.940E+02 0.581E+01 0.466E+01 0.326E+01 -.190E-04 -.111E-03 0.605E-04
0.460E+02 -.770E+02 -.147E+03 -.509E+02 0.837E+02 0.146E+03 0.488E+01 -.675E+01 0.410E+00 -.929E-04 -.234E-04 0.144E-03
-.250E+02 0.750E+02 -.164E+03 0.275E+02 -.827E+02 0.164E+03 -.247E+01 0.775E+01 -.554E+00 0.456E-04 -.386E-04 0.269E-03
0.347E+02 0.851E+00 -.199E+03 -.390E+02 -.378E+01 0.205E+03 0.441E+01 0.292E+01 -.641E+01 -.102E-04 0.440E-04 0.354E-03
-.901E+02 0.613E+01 -.161E+03 0.981E+02 -.661E+01 0.163E+03 -.806E+01 0.546E+00 -.165E+01 -.492E-04 0.727E-04 0.147E-03
-.521E+02 0.224E+02 -.131E+03 0.584E+02 -.258E+02 0.132E+03 -.682E+01 0.377E+01 -.952E+00 -.158E-03 0.826E-04 0.134E-03
0.319E+02 -.260E+02 -.595E+02 -.333E+02 0.261E+02 0.512E+02 0.131E+01 -.107E+00 0.823E+01 -.706E-04 0.749E-04 0.301E-03
-----------------------------------------------------------------------------------------------
-.134E+03 -.224E+02 0.102E+03 0.213E-13 0.330E-12 0.158E-11 0.134E+03 0.225E+02 -.102E+03 -.613E-03 0.847E-03 0.246E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.029268 0.089119 0.043366
3.64319 1.18663 7.19093 -0.077794 -0.052763 -0.089843
2.93776 0.85009 14.24967 -0.013623 0.005406 -0.008454
0.98016 3.85214 3.50165 -0.002588 -0.024152 -0.040252
0.91191 3.70066 10.83196 -0.001934 0.542079 -0.542913
3.42637 3.59238 5.35134 -0.006193 0.015324 -0.093832
3.36801 3.36090 12.56212 -0.057713 -0.013458 0.039135
1.25716 6.12920 8.94385 -0.105791 -0.202811 0.228961
3.70061 6.06168 7.17946 -0.043864 -0.001192 0.032261
3.25952 5.73853 14.50772 0.025258 -0.056717 -0.065117
1.10768 8.70983 3.42919 -0.002223 -0.006828 -0.051273
0.86185 8.51466 10.85531 0.479547 -0.298893 0.003971
3.50580 8.47334 5.34819 -0.025633 -0.028430 -0.097067
3.38700 8.15414 12.63919 -0.052906 0.052869 0.017937
6.08976 1.66641 9.05526 0.028765 -0.051845 -0.238179
8.47391 0.94253 7.21552 0.070684 -0.038896 -0.126019
7.93670 1.18609 14.44797 0.004115 0.021724 0.037238
5.81565 3.57445 3.47499 0.049751 -0.007627 -0.025332
5.84833 4.11701 10.79491 -0.261394 0.865537 -0.217327
8.25403 3.36542 5.37144 0.011785 0.064648 -0.100833
8.17765 3.44334 12.55437 0.005134 -0.009764 0.008660
6.16166 6.59339 9.01815 -0.054366 -0.084985 0.092005
8.53625 5.87040 7.14229 0.065650 0.021571 0.011382
7.98750 6.38386 15.21883 -0.015044 -0.078356 -0.066598
5.88685 8.45173 3.45303 0.041152 0.001456 -0.013269
5.75108 8.99104 10.84739 0.390594 -0.648098 0.577391
8.35242 8.26439 5.29994 0.009209 0.011662 -0.123830
8.20981 8.34317 12.75550 0.021910 -0.001998 -0.024718
9.41212 3.76515 15.25267 0.017914 -0.057056 0.011294
5.29160 2.08132 15.17241 0.034998 0.020643 -0.044893
5.56280 4.97349 16.24823 -0.096996 0.097019 -0.117461
0.69799 0.14651 2.41642 -0.012557 -0.017388 0.024901
0.79461 0.27824 10.26788 -0.097520 -0.031522 0.018449
2.93808 2.34424 6.28344 0.006447 0.003845 0.041689
2.91067 1.81042 12.92387 -0.031405 0.014956 -0.029363
1.50512 2.61629 2.51596 0.002373 0.039225 0.015218
1.52236 2.69321 9.71735 -0.028286 -0.167829 -0.062771
4.07524 4.76882 6.27120 0.021830 -0.068124 -0.002777
3.51470 4.23985 13.93877 -0.039244 0.068385 -0.030275
4.53334 3.00847 4.30796 0.030501 -0.021630 0.016486
4.37021 3.65170 11.25589 -0.465873 -0.658041 1.158068
2.17067 4.24195 4.54961 -0.035795 0.019884 0.024798
1.94068 3.96792 12.02541 0.010155 -0.003121 -0.022212
2.60550 0.68284 8.34240 0.018814 -0.004906 -0.006393
1.46539 0.68041 14.92595 0.012389 -0.007191 -0.007178
0.13701 1.40821 7.86991 -0.030586 0.024210 -0.011579
8.73066 2.24586 15.43316 -0.003393 0.015319 -0.012415
0.49536 5.06854 2.56549 -0.005972 -0.018853 0.028048
0.69133 5.13438 10.09884 -0.289514 0.163127 -0.473230
3.00486 7.23003 6.27931 -0.012370 0.047999 -0.002839
3.76506 6.71262 13.28427 -0.053901 -0.031306 -0.021049
1.61609 7.42942 2.49391 0.004063 0.005721 0.027075
1.40408 7.58213 9.65039 -0.054358 0.124889 -0.014154
4.11017 9.66701 6.28089 0.020465 -0.021037 0.030737
3.67014 9.20576 13.84665 -0.023239 -0.000275 -0.026174
4.64460 7.88531 4.34328 0.010770 0.003680 0.038461
4.28641 8.47814 11.32577 0.174487 -0.090578 0.004537
2.27596 9.10900 4.49739 -0.010664 0.024571 0.040320
1.83503 8.36887 12.16450 0.029979 -0.036981 0.022306
2.70045 5.62431 8.39224 0.067335 0.016983 -0.066370
0.28041 6.25708 7.65577 -0.016684 0.059824 -0.079983
8.98140 5.22323 15.92460 -0.018649 -0.015663 0.009818
5.43753 9.62382 2.44379 0.011058 -0.012664 0.018173
5.60880 0.78033 10.33861 0.067405 -0.059232 0.256268
7.96584 1.89758 6.00423 -0.025339 0.020649 0.047229
7.65761 1.96159 13.02942 0.007168 0.019859 -0.002463
6.33914 2.30596 2.53196 -0.011716 0.025525 0.011192
6.42018 3.16217 9.60558 0.082873 -0.051751 0.206463
8.56655 4.33340 6.63840 -0.012055 -0.087168 -0.027590
9.01296 4.16987 13.72256 0.035728 0.011439 0.007878
9.50238 3.20729 4.35038 0.047677 -0.033580 0.008410
9.22310 3.17975 11.40751 1.109212 -0.321501 -1.746765
6.98005 3.94776 4.55312 -0.040248 0.011557 0.020114
6.88384 4.24376 12.04839 0.000506 0.005940 0.003055
7.39455 0.94838 8.42524 -0.094859 0.026157 0.089743
6.50637 0.94318 15.22938 0.047295 -0.037037 -0.025859
4.95317 1.81032 7.91203 0.080998 0.017112 0.098443
3.83038 1.46218 15.49293 -0.049760 0.017148 -0.001286
5.40081 4.76328 2.47208 -0.007070 -0.004348 -0.003548
5.72889 5.64051 10.25825 -0.199607 0.058911 -0.328793
8.05086 6.77733 5.88571 -0.033752 0.038588 0.011461
8.22794 7.00056 13.70165 0.025645 0.010997 -0.024975
6.37924 7.16884 2.51406 0.010970 0.019165 0.019136
6.31915 8.09314 9.62248 -0.008965 0.129311 -0.039550
8.66875 9.20291 6.59193 0.011631 -0.018871 0.028251
8.65094 9.53829 13.90469 0.016914 -0.011562 -0.014713
9.59971 8.13111 4.27945 0.059075 -0.028139 0.026229
9.12757 8.07245 11.38136 -0.645082 0.491321 1.583151
7.08244 8.86113 4.48485 -0.048922 0.037857 0.006579
6.76032 8.82861 12.16127 0.015307 -0.013844 0.011766
7.56425 6.05952 8.42406 -0.027108 -0.006130 0.004744
6.55620 5.60775 15.11868 0.054534 -0.008347 -0.090099
5.06937 6.63853 7.82524 0.015032 0.021931 -0.037691
4.12539 5.70471 15.92436 0.139876 -0.055231 0.061535
5.56413 3.33917 16.14984 0.051299 0.006300 -0.052329
5.25742 2.54605 13.58643 -0.024690 -0.060083 -0.063476
8.06201 7.55916 16.35215 -0.017496 -0.033724 0.028478
1.18987 3.56454 15.77738 0.018285 -0.016344 -0.005728
1.76488 6.29793 14.83858 0.021884 0.000560 -0.033950
6.06522 5.29907 17.77707 -0.086200 0.135597 -0.058050
3.72553 6.63245 18.63804 0.356633 -0.148896 0.445319
1.00570 1.09031 2.51267 0.003310 -0.016432 -0.014455
1.94674 2.90037 1.69924 0.007546 -0.015742 -0.006577
0.93543 5.96285 2.56643 0.010531 0.011660 -0.012868
2.04724 7.67811 1.65985 0.000377 -0.016874 0.000378
5.77267 0.81621 2.53088 0.002883 -0.015643 -0.028903
6.71537 2.57148 1.67677 0.000164 -0.012477 0.001763
5.77530 5.68547 2.53725 0.013426 0.018716 -0.012353
6.76885 7.42156 1.66092 0.003693 -0.019740 0.002573
6.00503 2.18578 13.05810 -0.007677 -0.017249 -0.023016
0.78046 0.12071 14.50988 -0.007938 -0.006489 -0.000479
7.48416 8.33525 16.27326 -0.024633 0.000540 -0.016851
1.46518 2.62596 15.82978 -0.002008 0.016692 -0.004355
1.26826 5.93805 15.59394 0.081432 -0.018568 0.117275
7.02233 5.22417 17.94148 -0.114943 0.062365 0.052251
4.58528 6.15348 18.73057 -0.477123 0.336524 -0.004054
3.59556 6.63321 17.67571 -0.090444 0.011882 -0.135623
-----------------------------------------------------------------------------------
total drift: 0.068299 0.094179 0.013428
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1020867958 eV
energy without entropy= -847.1136826443 energy(sigma->0) = -847.10595208
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.986 0.503 2.120
4 0.627 0.982 0.503 2.113
5 0.624 0.996 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 0.964 0.488 2.074
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.621 0.979 0.510 2.110
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.945 0.469 2.033
25 0.629 0.982 0.500 2.112
26 0.616 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.943
29 0.624 0.958 0.476 2.058
30 0.629 0.979 0.496 2.104
31 0.624 0.968 0.489 2.081
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 2.978 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 1.236 2.999 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 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 2.960 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 2.986 0.006 4.226
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.232 2.990 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 2.949 0.006 4.196
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 2.993 0.007 4.242
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 2.997 0.006 4.241
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 2.970 0.008 4.222
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 2.975 0.005 4.210
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 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.985 0.006 4.231
93 1.231 3.007 0.005 4.242
94 1.237 2.969 0.006 4.212
95 1.233 2.993 0.005 4.231
96 1.244 2.986 0.010 4.240
97 1.243 2.957 0.011 4.211
98 1.245 2.959 0.011 4.215
99 1.242 2.964 0.010 4.217
100 1.240 2.964 0.010 4.214
101 1.249 2.933 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 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.151 0.005 0.000 0.157
117 0.157 0.006 0.000 0.164
--------------------------------------------------
tot 108.13 239.32 16.12 363.56
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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): 1039.365
User time (sec): 851.562
System time (sec): 187.803
Elapsed time (sec): 1040.854
Maximum memory used (kb): 944132.
Average memory used (kb): N/A
Minor page faults: 308185
Major page faults: 0
Voluntary context switches: 22849