./iterations/neb0_image02_iter22_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 02:45:57
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.128 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.374 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.609- 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 0.346 0.536- 39 1.63 43 1.64 35 1.66 41 1.68
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 0.332 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.67
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 1.63
13 0.360 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.838 0.539- 51 1.62 57 1.63 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 0.815 0.121 0.617- 66 1.64 47 1.65 76 1.65 86 1.65
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 0.818 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.69
25 0.604 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.590 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.857 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.856 0.544- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.216 0.649- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.573 0.512 0.697- 92 1.63 95 1.63 100 1.63 94 1.69
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 0.359 0.436 0.595- 10 1.62 7 1.63
40 0.465 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.480- 19 1.62 7 1.68
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 0.152 0.069 0.638- 111 0.98 3 1.63
46 0.014 0.145 0.336- 16 1.62 1 1.62
47 0.897 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 0.380 0.688 0.565- 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 1.63
58 0.234 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.863 0.520- 12 1.63 14 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 0.920 0.536 0.680- 29 1.67 24 1.69
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 0.785 0.200 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 0.924 0.427 0.586- 21 1.61 29 1.63
71 0.975 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.716 0.405 0.194- 20 1.62 18 1.63
74 0.706 0.435 0.514- 21 1.60 19 1.63
75 0.759 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 17 1.65 30 1.67
77 0.508 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.151 0.662- 30 1.62 3 1.65
79 0.554 0.489 0.106- 108 1.00 18 1.61
80 0.588 0.579 0.438- 19 1.62 22 1.62
81 0.826 0.696 0.251- 23 1.62 27 1.63
82 0.840 0.718 0.585- 28 1.65 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 0.887 0.978 0.594- 17 1.65 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 1.68
89 0.727 0.909 0.191- 27 1.62 25 1.63
90 0.693 0.906 0.519- 28 1.64 26 1.66
91 0.776 0.622 0.360- 22 1.61 23 1.62
92 0.669 0.579 0.647- 31 1.63 24 1.63
93 0.520 0.681 0.334- 22 1.62 9 1.62
94 0.422 0.587 0.680- 10 1.67 31 1.69
95 0.568 0.345 0.690- 30 1.61 31 1.63
96 0.540 0.264 0.581- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.176 0.642 0.630- 114 0.97 10 1.63
100 0.630 0.533 0.762- 115 0.97 31 1.63
101 0.377 0.684 0.797- 116 0.97 117 1.01
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 0.615 0.225 0.558- 96 0.98
111 0.082 0.012 0.619- 45 0.98
112 0.767 0.856 0.694- 97 0.97
113 0.150 0.271 0.676- 98 0.98
114 0.126 0.611 0.664- 99 0.97
115 0.728 0.533 0.769- 100 0.97
116 0.462 0.633 0.797- 101 0.97
117 0.365 0.685 0.754- 101 1.01
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
0.302291540 0.087648290 0.608550920
0.100588280 0.395321690 0.149466450
0.093584120 0.379775790 0.462357350
0.351627540 0.368663690 0.228419640
0.345256830 0.345641300 0.536397800
0.129014380 0.629002680 0.381764090
0.379771060 0.622072670 0.306452210
0.332301400 0.589422940 0.618686450
0.113674940 0.893836370 0.146373460
0.088446230 0.873807900 0.463354090
0.359778970 0.869567420 0.228284980
0.346157130 0.838144340 0.539269470
0.624954360 0.171013630 0.386519890
0.869625200 0.096726550 0.307991330
0.814537060 0.121173170 0.616677450
0.596824860 0.366824000 0.148328510
0.600177920 0.422503420 0.460775710
0.847060570 0.345371980 0.229277340
0.838695300 0.352538720 0.535781810
0.632333060 0.676639460 0.384935890
0.876022650 0.602443330 0.304865390
0.817630350 0.655478450 0.650222180
0.604131450 0.867349610 0.147390900
0.590198110 0.922695630 0.463016180
0.857158160 0.848123600 0.226225730
0.841729190 0.855524330 0.544408050
0.965302460 0.386005840 0.651029620
0.543042710 0.215687980 0.648533370
0.572573540 0.511616920 0.696700820
0.071630900 0.015035030 0.103143590
0.081545470 0.028553750 0.438279890
0.301517090 0.240574990 0.268205930
0.299459250 0.186049210 0.551925040
0.154460790 0.268494270 0.107392780
0.156230530 0.276387880 0.414780930
0.418217110 0.489394400 0.267683350
0.358961560 0.435912230 0.594818510
0.465228860 0.308741110 0.183883260
0.448488080 0.374751720 0.480452550
0.222762120 0.435325040 0.194198260
0.198712380 0.407075780 0.513308120
0.267386660 0.070075480 0.356091680
0.151628000 0.069312120 0.637722320
0.014060210 0.144516440 0.335923740
0.897035350 0.229542480 0.658501270
0.050835280 0.520153610 0.109506800
0.070946690 0.526909560 0.431064390
0.308369970 0.741974180 0.268029470
0.379573510 0.687933960 0.565196620
0.165848960 0.762435580 0.106451320
0.144091950 0.778107870 0.411922460
0.421801500 0.992065710 0.268097030
0.376898240 0.944697390 0.591194420
0.476646580 0.809220990 0.185390860
0.439887790 0.870059420 0.483435260
0.233567780 0.934800750 0.191968920
0.187098220 0.862888400 0.519558490
0.277130490 0.577188220 0.358219160
0.028776840 0.642126010 0.326783080
0.920124240 0.535709780 0.679808590
0.558020050 0.987633710 0.104312280
0.575597370 0.080080930 0.441298820
0.817485420 0.194736880 0.256287820
0.785244110 0.200483580 0.556098510
0.650547020 0.236646640 0.108075400
0.658864220 0.324513710 0.410010080
0.879132240 0.444710860 0.283357100
0.924009430 0.427375460 0.585772040
0.975171350 0.329144490 0.185693880
0.946510770 0.326317920 0.486924250
0.716320310 0.405134160 0.194347980
0.706102150 0.435228820 0.514359490
0.758857240 0.097326340 0.359627710
0.667884400 0.097731020 0.650561230
0.508313220 0.185781620 0.337721450
0.393145090 0.150741860 0.661814910
0.554252460 0.488826760 0.105519570
0.587921280 0.578851370 0.437868720
0.826210130 0.695515520 0.251228870
0.840168780 0.717752210 0.585034560
0.654662910 0.735694320 0.107311550
0.648495940 0.830549300 0.410731260
0.889620620 0.944438600 0.281373530
0.886970480 0.977937680 0.593616710
0.985159100 0.834446620 0.182666500
0.936706760 0.828426050 0.485808030
0.726827210 0.909363450 0.191433660
0.693286070 0.905864320 0.519092350
0.776272950 0.621851440 0.359577360
0.668726120 0.579444080 0.647479840
0.520238550 0.681272050 0.334016810
0.421625910 0.587159790 0.679723330
0.567576860 0.344933000 0.690340460
0.539929900 0.264205630 0.580869390
0.828160580 0.777482750 0.698384750
0.121141450 0.366675810 0.673898630
0.176025210 0.642367320 0.630144980
0.630201580 0.532558160 0.761552330
0.376532780 0.683613490 0.796621780
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
0.615318410 0.225042830 0.558192930
0.081734480 0.012412200 0.619480000
0.766917280 0.855903490 0.694453300
0.149941540 0.270535820 0.675940850
0.125919890 0.610969720 0.663569520
0.728187390 0.532684360 0.768563710
0.462111370 0.632948880 0.796501820
0.364624350 0.685435960 0.753691420
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
0.30229154 0.08764829 0.60855092
0.10058828 0.39532169 0.14946645
0.09358412 0.37977579 0.46235735
0.35162754 0.36866369 0.22841964
0.34525683 0.34564130 0.53639780
0.12901438 0.62900268 0.38176409
0.37977106 0.62207267 0.30645221
0.33230140 0.58942294 0.61868645
0.11367494 0.89383637 0.14637346
0.08844623 0.87380790 0.46335409
0.35977897 0.86956742 0.22828498
0.34615713 0.83814434 0.53926947
0.62495436 0.17101363 0.38651989
0.86962520 0.09672655 0.30799133
0.81453706 0.12117317 0.61667745
0.59682486 0.36682400 0.14832851
0.60017792 0.42250342 0.46077571
0.84706057 0.34537198 0.22927734
0.83869530 0.35253872 0.53578181
0.63233306 0.67663946 0.38493589
0.87602265 0.60244333 0.30486539
0.81763035 0.65547845 0.65022218
0.60413145 0.86734961 0.14739090
0.59019811 0.92269563 0.46301618
0.85715816 0.84812360 0.22622573
0.84172919 0.85552433 0.54440805
0.96530246 0.38600584 0.65102962
0.54304271 0.21568798 0.64853337
0.57257354 0.51161692 0.69670082
0.07163090 0.01503503 0.10314359
0.08154547 0.02855375 0.43827989
0.30151709 0.24057499 0.26820593
0.29945925 0.18604921 0.55192504
0.15446079 0.26849427 0.10739278
0.15623053 0.27638788 0.41478093
0.41821711 0.48939440 0.26768335
0.35896156 0.43591223 0.59481851
0.46522886 0.30874111 0.18388326
0.44848808 0.37475172 0.48045255
0.22276212 0.43532504 0.19419826
0.19871238 0.40707578 0.51330812
0.26738666 0.07007548 0.35609168
0.15162800 0.06931212 0.63772232
0.01406021 0.14451644 0.33592374
0.89703535 0.22954248 0.65850127
0.05083528 0.52015361 0.10950680
0.07094669 0.52690956 0.43106439
0.30836997 0.74197418 0.26802947
0.37957351 0.68793396 0.56519662
0.16584896 0.76243558 0.10645132
0.14409195 0.77810787 0.41192246
0.42180150 0.99206571 0.26809703
0.37689824 0.94469739 0.59119442
0.47664658 0.80922099 0.18539086
0.43988779 0.87005942 0.48343526
0.23356778 0.93480075 0.19196892
0.18709822 0.86288840 0.51955849
0.27713049 0.57718822 0.35821916
0.02877684 0.64212601 0.32678308
0.92012424 0.53570978 0.67980859
0.55802005 0.98763371 0.10431228
0.57559737 0.08008093 0.44129882
0.81748542 0.19473688 0.25628782
0.78524411 0.20048358 0.55609851
0.65054702 0.23664664 0.10807540
0.65886422 0.32451371 0.41001008
0.87913224 0.44471086 0.28335710
0.92400943 0.42737546 0.58577204
0.97517135 0.32914449 0.18569388
0.94651077 0.32631792 0.48692425
0.71632031 0.40513416 0.19434798
0.70610215 0.43522882 0.51435949
0.75885724 0.09732634 0.35962771
0.66788440 0.09773102 0.65056123
0.50831322 0.18578162 0.33772145
0.39314509 0.15074186 0.66181491
0.55425246 0.48882676 0.10551957
0.58792128 0.57885137 0.43786872
0.82621013 0.69551552 0.25122887
0.84016878 0.71775221 0.58503456
0.65466291 0.73569432 0.10731155
0.64849594 0.83054930 0.41073126
0.88962062 0.94443860 0.28137353
0.88697048 0.97793768 0.59361671
0.98515910 0.83444662 0.18266650
0.93670676 0.82842605 0.48580803
0.72682721 0.90936345 0.19143366
0.69328607 0.90586432 0.51909235
0.77627295 0.62185144 0.35957736
0.66872612 0.57944408 0.64747984
0.52023855 0.68127205 0.33401681
0.42162591 0.58715979 0.67972333
0.56757686 0.34493300 0.69034046
0.53992990 0.26420563 0.58086939
0.82816058 0.77748275 0.69838475
0.12114145 0.36667581 0.67389863
0.17602521 0.64236732 0.63014498
0.63020158 0.53255816 0.76155233
0.37653278 0.68361349 0.79662178
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
0.61531841 0.22504283 0.55819293
0.08173448 0.01241220 0.61948000
0.76691728 0.85590349 0.69445330
0.14994154 0.27053582 0.67594085
0.12591989 0.61096972 0.66356952
0.72818739 0.53268436 0.76856371
0.46211137 0.63294888 0.79650182
0.36462435 0.68543596 0.75369142
position of ions in cartesian coordinates (Angst):
1.24931020 1.24608630 9.03853857
3.64318902 1.18663182 7.19093193
2.94562550 0.85407299 14.25693622
0.98016439 3.85214105 3.50165216
0.91191361 3.70065683 10.83196004
3.42637127 3.59237697 5.35134223
3.36429303 3.36803943 12.56655601
1.25715740 6.12920339 8.94384694
3.70061074 6.06167516 7.17946431
3.23805118 5.74352574 14.49438817
1.10768499 8.70982762 3.42919058
0.86184837 8.51466380 10.85531135
3.50580141 8.47334320 5.34818746
3.37306585 8.16714666 12.63383258
6.08975527 1.66641154 9.05526430
8.47390623 0.94253446 7.21552232
7.93710976 1.18075014 14.44732196
5.81565242 3.57445044 3.47499287
5.84832571 4.11700853 10.79490589
8.25402925 3.36541509 5.37143615
8.17251539 3.43525010 12.55212479
6.16165568 6.59339142 9.01815485
8.53624503 5.87040059 7.14228880
7.96725177 6.38719177 15.23319716
5.88685017 8.45173215 3.45302684
5.75107925 8.99104148 10.84739490
8.35242340 8.26438776 5.29994401
8.20207858 8.33650284 12.75421758
9.40621607 3.76136443 15.25211361
5.29158194 2.10173270 15.19363226
5.57933980 4.98535899 16.32208387
0.69799441 0.14650614 2.41641502
0.79460515 0.27823688 10.26788101
2.93807901 2.34423969 6.28344270
2.91802676 1.81292304 12.93032322
1.50511537 2.61629409 2.51596368
1.52236028 2.69321195 9.71735490
4.07524135 4.76881564 6.27119987
3.49783631 4.24766826 13.93521771
4.53333889 3.00847217 4.30795817
4.37021137 3.65170068 11.25588860
2.17066538 4.24194649 4.54961469
1.93631702 3.96667666 12.02561838
2.60550118 0.68283790 8.34240193
1.47751175 0.67539948 14.94035444
0.13700719 1.40821444 7.86991389
8.74099950 2.23673538 15.42715703
0.49535524 5.06854322 2.56549027
0.69132725 5.13437536 10.09883859
3.00485567 7.23003384 6.27930865
3.69868574 6.70344865 13.24124555
1.61608534 7.42941627 2.49390746
1.40407807 7.58213208 9.65038758
4.11016879 9.66700574 6.28089143
3.67261706 9.20543367 13.85031369
4.64459680 7.88530828 4.34327774
4.28640739 8.47813741 11.32576657
2.27595919 9.10899764 4.49738643
1.82314493 8.40826069 12.17205005
2.70044818 5.62430672 8.39224385
0.28041074 6.25708132 7.65576943
8.96598503 5.22012752 15.92633811
5.43752593 9.62381891 2.44379472
5.60880496 0.78033421 10.33860754
7.96583953 1.89757847 6.00422903
7.65166989 1.95357616 13.02809794
6.33913834 2.30596059 2.53195589
6.42018380 3.16216543 9.60558495
8.56654587 4.33340493 6.63839946
9.00384357 4.16448324 13.72327991
9.50238169 3.20728924 4.35037680
9.22310383 3.17974623 11.40750551
6.98005432 3.94775690 4.55312228
6.88048530 4.24100890 12.05024954
7.39454778 0.94837900 8.42524291
6.50807932 0.95232233 15.24114032
4.95316668 1.81031556 7.91203006
3.83093156 1.46887692 15.50478793
5.40081333 4.76328437 2.47207872
5.72889309 5.64051298 10.25824825
8.05085589 6.77732579 5.88570957
8.18687345 6.99400721 13.70600246
6.37924489 7.16884088 2.51406065
6.31915196 8.09313815 9.62248053
8.66874800 9.20291194 6.59192902
8.64292419 9.52933769 13.90706232
9.59970552 8.13111489 4.27945231
9.12757042 8.07244853 11.38135507
7.08243692 8.86112845 4.48484653
6.75560132 8.82703181 12.16112947
7.56425203 6.05951942 8.42406333
6.51628131 5.64628854 15.16895050
5.06937091 6.63853286 7.82523894
4.10845779 5.72147288 15.92434066
5.53065055 3.36113753 16.17307539
5.26124972 2.57450420 13.60842219
8.06986170 7.57604071 16.36153444
1.18044105 3.57300643 15.78788146
1.71524597 6.25943272 14.76283495
6.14088586 5.18941713 17.84140429
3.66905590 6.66134860 18.66300014
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
5.99585949 2.19288935 13.07716534
0.79644693 0.12094845 14.51297921
7.47308739 8.34019750 16.26942969
1.46107835 2.63618760 15.83572593
1.22700370 5.95348446 15.54589437
7.09569095 5.19064686 18.00566466
4.50296106 6.16765643 18.66018976
3.55301635 6.67910733 17.65724141
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
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) : 0.4230210E+04 (-0.2386240E+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 = 45817.26143283
-Hartree energ DENC = -75925.67284532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71602147
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01577437
eigenvalues EBANDS = -1934.13847841
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.21027260 eV
energy without entropy = 4230.22604696 energy(sigma->0) = 4230.21553072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) :-0.4662171E+04 (-0.4562081E+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 = 45817.26143283
-Hartree energ DENC = -75925.67284532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71602147
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01178611
eigenvalues EBANDS = -6596.33665580
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.96034432 eV
energy without entropy = -431.97213042 energy(sigma->0) = -431.96427302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5111772E+03 (-0.5089973E+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 = 45817.26143283
-Hartree energ DENC = -75925.67284532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71602147
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01164506
eigenvalues EBANDS = -7107.51369986
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.13752943 eV
energy without entropy = -943.14917449 energy(sigma->0) = -943.14141111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1215945E+02 (-0.1211448E+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 = 45817.26143283
-Hartree energ DENC = -75925.67284532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71602147
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01163215
eigenvalues EBANDS = -7119.67313526
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.29697773 eV
energy without entropy = -955.30860988 energy(sigma->0) = -955.30085511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3994099E+00 (-0.3988663E+00)
number of electron 559.9999573 magnetization
augmentation part 51.8766524 magnetization
Broyden mixing:
rms(total) = 0.81194E+01 rms(broyden)= 0.81138E+01
rms(prec ) = 0.84312E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.26143283
-Hartree energ DENC = -75925.67284532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.71602147
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01163046
eigenvalues EBANDS = -7120.07254346
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.69638763 eV
energy without entropy = -955.70801808 energy(sigma->0) = -955.70026445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080203E+03 (-0.4710428E+02)
number of electron 559.9999649 magnetization
augmentation part 42.2289104 magnetization
Broyden mixing:
rms(total) = 0.37618E+01 rms(broyden)= 0.37594E+01
rms(prec ) = 0.37944E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1337
1.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.26143283
-Hartree energ DENC = -77230.04934775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.65742381
PAW double counting = 45884.03626120 -45487.37514665
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5767.93548777
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.67609753 eV
energy without entropy = -847.68769334 energy(sigma->0) = -847.67996280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4609989E+00 (-0.1434668E+01)
number of electron 559.9999652 magnetization
augmentation part 41.5530005 magnetization
Broyden mixing:
rms(total) = 0.14608E+01 rms(broyden)= 0.14606E+01
rms(prec ) = 0.14888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
1.2780 1.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.26143283
-Hartree energ DENC = -77437.10379422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.74529632
PAW double counting = 65493.98431568 -65096.97162846
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5571.85948763
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21509865 eV
energy without entropy = -847.22669449 energy(sigma->0) = -847.21896393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3333895E+00 (-0.9606732E-01)
number of electron 559.9999651 magnetization
augmentation part 41.7658683 magnetization
Broyden mixing:
rms(total) = 0.59366E+00 rms(broyden)= 0.59364E+00
rms(prec ) = 0.61090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5589
1.0866 1.0866 2.5036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.26143283
-Hartree energ DENC = -77533.93456558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.71236447
PAW double counting = 75506.72100996 -75109.75763747
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5478.61308015
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88170911 eV
energy without entropy = -846.89330495 energy(sigma->0) = -846.88557439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4353883E-01 (-0.4130721E-01)
number of electron 559.9999651 magnetization
augmentation part 41.6912814 magnetization
Broyden mixing:
rms(total) = 0.85721E-01 rms(broyden)= 0.85676E-01
rms(prec ) = 0.96095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
2.5204 1.0368 1.0368 1.3991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.26143283
-Hartree energ DENC = -77658.05370228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.62749210
PAW double counting = 83344.22105197 -82947.83038543
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5359.79282630
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83817027 eV
energy without entropy = -846.84976612 energy(sigma->0) = -846.84203556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6995539E-02 (-0.7360544E-02)
number of electron 559.9999652 magnetization
augmentation part 41.6486951 magnetization
Broyden mixing:
rms(total) = 0.59779E-01 rms(broyden)= 0.59750E-01
rms(prec ) = 0.67830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3803
2.5518 1.6560 1.0275 1.0275 0.6386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.26143283
-Hartree energ DENC = -77680.70367633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16364507
PAW double counting = 82900.19973563 -82503.77329595
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5337.72177390
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84516581 eV
energy without entropy = -846.85676166 energy(sigma->0) = -846.84903109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.6892159E-04 (-0.6674154E-03)
number of electron 559.9999651 magnetization
augmentation part 41.6616449 magnetization
Broyden mixing:
rms(total) = 0.34120E-01 rms(broyden)= 0.34117E-01
rms(prec ) = 0.42764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.5106 2.2205 1.0293 1.0293 1.0078 1.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.26143283
-Hartree energ DENC = -77691.22379021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26866768
PAW double counting = 82692.51005073 -82296.00427224
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5327.38595252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84509689 eV
energy without entropy = -846.85669274 energy(sigma->0) = -846.84896217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1213122E-02 (-0.6735237E-03)
number of electron 559.9999652 magnetization
augmentation part 41.6622619 magnetization
Broyden mixing:
rms(total) = 0.11752E-01 rms(broyden)= 0.11740E-01
rms(prec ) = 0.20840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
2.9515 2.5214 1.1459 1.1459 0.9007 0.9234 0.9234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.26143283
-Hartree energ DENC = -77707.83931617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40879798
PAW double counting = 82379.17766640 -81982.60659049
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5310.97706739
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84631001 eV
energy without entropy = -846.85790586 energy(sigma->0) = -846.85017530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3317005E-02 (-0.4415334E-03)
number of electron 559.9999652 magnetization
augmentation part 41.6672343 magnetization
Broyden mixing:
rms(total) = 0.13338E-01 rms(broyden)= 0.13332E-01
rms(prec ) = 0.17435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5079
3.1292 2.5439 1.1541 1.1541 1.1489 1.1489 0.8922 0.8922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.26143283
-Hartree energ DENC = -77720.65224594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48164743
PAW double counting = 82273.25310712 -81876.63206291
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5298.29027238
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84962702 eV
energy without entropy = -846.86122286 energy(sigma->0) = -846.85349230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4061155E-02 (-0.3046262E-03)
number of electron 559.9999652 magnetization
augmentation part 41.6671997 magnetization
Broyden mixing:
rms(total) = 0.92746E-02 rms(broyden)= 0.92656E-02
rms(prec ) = 0.12079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5925
3.4399 2.4659 2.1146 1.1704 1.1704 0.8888 1.0363 1.0230 1.0230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.26143283
-Hartree energ DENC = -77728.01613254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.50612720
PAW double counting = 82323.42206731 -81926.79966706
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5290.95628274
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85368817 eV
energy without entropy = -846.86528402 energy(sigma->0) = -846.85755346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4643262E-02 (-0.1247908E-03)
number of electron 559.9999652 magnetization
augmentation part 41.6643492 magnetization
Broyden mixing:
rms(total) = 0.38636E-02 rms(broyden)= 0.38573E-02
rms(prec ) = 0.56251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7006
4.7088 2.7509 2.4854 1.0963 1.0963 1.0749 1.0749 0.9159 0.9159 0.8866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.26143283
-Hartree energ DENC = -77736.19406029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54430916
PAW double counting = 82416.77955055 -82020.16731956
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5282.81101096
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85833144 eV
energy without entropy = -846.86992728 energy(sigma->0) = -846.86219672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2192634E-02 (-0.3768947E-04)
number of electron 559.9999652 magnetization
augmentation part 41.6636232 magnetization
Broyden mixing:
rms(total) = 0.37569E-02 rms(broyden)= 0.37557E-02
rms(prec ) = 0.44392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7182
5.2915 2.8405 2.4714 1.0437 1.0437 1.0345 1.0345 1.2021 1.1454 0.9229
0.8701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.26143283
-Hartree energ DENC = -77740.29306416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54635234
PAW double counting = 82433.89919301 -82037.28945288
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.71375204
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86052407 eV
energy without entropy = -846.87211992 energy(sigma->0) = -846.86438935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1056022E-02 (-0.2580346E-04)
number of electron 559.9999652 magnetization
augmentation part 41.6639340 magnetization
Broyden mixing:
rms(total) = 0.26896E-02 rms(broyden)= 0.26874E-02
rms(prec ) = 0.31465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7151
5.6276 2.8456 2.4563 1.2624 1.2624 0.9976 0.9976 1.3163 1.0584 1.0584
0.8493 0.8493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.26143283
-Hartree energ DENC = -77741.49045649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54088700
PAW double counting = 82420.81937851 -82024.21022677
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.51136200
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86158009 eV
energy without entropy = -846.87317594 energy(sigma->0) = -846.86544537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.6926895E-03 (-0.3215999E-05)
number of electron 559.9999652 magnetization
augmentation part 41.6641308 magnetization
Broyden mixing:
rms(total) = 0.14103E-02 rms(broyden)= 0.14100E-02
rms(prec ) = 0.17805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8579
6.7603 3.1965 2.5097 2.5097 0.9643 0.9643 1.1824 1.1824 1.0479 1.0479
0.9561 0.9561 0.8754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.26143283
-Hartree energ DENC = -77742.17674712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53867290
PAW double counting = 82410.49039790 -82013.88204168
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.82275444
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86227278 eV
energy without entropy = -846.87386863 energy(sigma->0) = -846.86613806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.5778323E-03 (-0.4338344E-05)
number of electron 559.9999652 magnetization
augmentation part 41.6644210 magnetization
Broyden mixing:
rms(total) = 0.71030E-03 rms(broyden)= 0.70945E-03
rms(prec ) = 0.85942E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8494
7.0891 3.3789 2.5787 2.5020 0.9825 0.9825 1.2246 1.2246 1.0208 1.0208
0.8607 0.8607 1.0829 1.0829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.26143283
-Hartree energ DENC = -77742.91411397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53647934
PAW double counting = 82402.98018067 -82006.37254824
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.08304807
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86285061 eV
energy without entropy = -846.87444646 energy(sigma->0) = -846.86671590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.9480451E-04 (-0.2986297E-05)
number of electron 559.9999652 magnetization
augmentation part 41.6641900 magnetization
Broyden mixing:
rms(total) = 0.66640E-03 rms(broyden)= 0.66532E-03
rms(prec ) = 0.74658E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8061
7.2938 3.4765 2.8084 2.4812 1.2583 1.2583 0.9798 0.9798 1.1362 1.1017
0.9235 0.9235 0.9580 0.8439 0.6688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.26143283
-Hartree energ DENC = -77743.04730605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53862842
PAW double counting = 82404.68355810 -82008.07568064
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.95234491
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86294542 eV
energy without entropy = -846.87454126 energy(sigma->0) = -846.86681070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3934879E-04 (-0.3226308E-06)
number of electron 559.9999652 magnetization
augmentation part 41.6643172 magnetization
Broyden mixing:
rms(total) = 0.57118E-03 rms(broyden)= 0.57114E-03
rms(prec ) = 0.62209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8189
7.4282 3.7095 2.8121 2.4481 1.6444 1.2100 1.2100 0.9563 0.9563 1.0047
1.0047 1.0559 1.0559 0.8626 0.8717 0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.26143283
-Hartree energ DENC = -77743.09334900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53857581
PAW double counting = 82404.05357963 -82007.44462224
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.90736863
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86298477 eV
energy without entropy = -846.87458061 energy(sigma->0) = -846.86685005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2323811E-04 (-0.2246009E-06)
number of electron 559.9999652 magnetization
augmentation part 41.6643756 magnetization
Broyden mixing:
rms(total) = 0.25829E-03 rms(broyden)= 0.25817E-03
rms(prec ) = 0.29479E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8931
7.7636 4.6250 2.9199 2.5005 2.1912 0.9797 0.9797 1.2281 1.2281 0.9878
0.9878 1.0263 1.0263 1.0253 1.0253 0.8443 0.8443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.26143283
-Hartree energ DENC = -77743.13949690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53894369
PAW double counting = 82406.28701703 -82009.67747087
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.86220061
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86300801 eV
energy without entropy = -846.87460385 energy(sigma->0) = -846.86687329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9974872E-05 (-0.1643141E-06)
number of electron 559.9999652 magnetization
augmentation part 41.6643756 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45817.26143283
-Hartree energ DENC = -77743.20106495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53990293
PAW double counting = 82406.83696124 -82010.22722276
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.80179410
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86301798 eV
energy without entropy = -846.87461383 energy(sigma->0) = -846.86688326
--------------------------------------------------------------------------------------------------------
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 -90.2984 2 -90.2920 3 -90.2328 4 -89.9435 5 -90.0567
6 -90.2121 7 -90.4006 8 -90.1787 9 -90.2351 10 -90.2374
11 -89.9150 12 -90.4325 13 -90.1993 14 -90.3444 15 -90.4508
16 -90.2737 17 -91.2017 18 -89.9582 19 -90.3905 20 -90.1839
21 -90.4869 22 -90.2387 23 -90.1665 24 -90.7333 25 -89.9362
26 -90.5775 27 -90.1775 28 -91.2219 29 -90.8204 30 -90.6831
31 -90.7168 32 -75.4295 33 -76.3026 34 -76.1431 35 -75.9969
36 -76.4442 37 -76.1131 38 -76.1358 39 -75.8973 40 -76.0515
41 -76.2230 42 -76.0601 43 -75.6992 44 -76.1875 45 -76.3226
46 -76.1883 47 -76.7808 48 -75.4585 49 -75.9700 50 -76.0952
51 -76.1679 52 -76.4096 53 -76.2140 54 -76.1512 55 -76.2084
56 -76.0388 57 -76.3316 58 -76.0393 59 -76.3537 60 -76.1143
61 -76.0676 62 -76.5823 63 -75.4594 64 -76.5056 65 -76.1256
66 -76.9528 67 -76.4975 68 -76.4273 69 -76.1099 70 -76.6230
71 -76.0624 72 -76.3750 73 -76.0470 74 -76.5632 75 -76.2674
76 -76.7786 77 -76.2832 78 -76.3737 79 -75.4853 80 -76.1083
81 -76.0811 82 -76.5500 83 -76.4785 84 -76.2424 85 -76.1524
86 -76.9613 87 -76.0378 88 -76.5451 89 -76.0288 90 -76.5060
91 -76.1749 92 -76.3989 93 -76.1838 94 -76.2308 95 -76.6216
96 -76.5487 97 -76.3564 98 -76.3900 99 -76.0562 100 -76.6401
101 -74.7719 102 -38.9173 103 -40.6532 104 -38.9527 105 -40.6031
106 -38.9324 107 -40.7027 108 -38.9605 109 -40.6801 110 -40.4734
111 -40.3406 112 -40.5808 113 -40.2715 114 -40.1689 115 -40.9210
116 -38.8440 117 -38.3560
E-fermi : -1.2556 XC(G=0): -6.1498 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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277 -2.4929 2.00000
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280 -1.4240 2.00004
281 2.5053 -0.00000
282 3.1404 -0.00000
283 3.6038 -0.00000
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288 4.5424 0.00000
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299 5.4325 0.00000
300 5.4667 0.00000
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303 5.6951 0.00000
304 5.7135 0.00000
305 5.8525 0.00000
306 5.8916 0.00000
307 5.9227 0.00000
308 6.0005 0.00000
309 6.0601 0.00000
310 6.0989 0.00000
311 6.1967 0.00000
312 6.2263 0.00000
313 6.2334 0.00000
314 6.2486 0.00000
315 6.3317 0.00000
316 6.3579 0.00000
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336 6.9246 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
19.209 26.805 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.805 37.410 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.200 0.016 0.075 -0.082 -0.008 -0.033
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0.200 -0.118 5.978 0.058 -0.119 -1.968 -0.015 0.046
0.016 -0.010 0.058 6.440 0.022 -0.015 -2.147 -0.009
0.075 -0.042 -0.119 0.022 5.975 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.015 -2.147 -0.010 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57439.97983 57412.07849-69034.98559 -71.20134 418.09265 -166.51895
Hartree 67390.11193 67111.81826-56758.61646 4.31525 450.00180 -107.22788
E(xc) -2610.63000 -2609.19074 -2610.73918 0.56351 -0.12024 -0.43819
Local ************************117890.45955 71.85784 -885.95011 239.92255
n-local -801.12026 -795.13790 -780.16888 -10.20293 -4.83464 1.01709
augment 335.34534 332.13473 329.55326 0.94406 1.62600 1.98719
Kinetic 10530.11005 10478.81732 10437.31446 12.68303 24.22134 28.38138
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.2553464 -24.2717481 -43.5856522 8.9594240 3.0368028 -2.8768137
in kB -13.8685022 -17.4815236 -31.3922014 6.4529502 2.1872318 -2.0720010
external PRESSURE = -20.9140757 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
-----------------------------------------------------------------------------------------------
0.473E+01 0.110E+02 0.733E+02 -.428E+01 -.102E+02 -.732E+02 -.441E+00 -.739E+00 -.495E-01 -.138E-04 -.907E-04 -.293E-03
0.231E+01 0.780E+01 0.231E+03 -.247E+01 -.759E+01 -.231E+03 0.843E-01 -.257E+00 -.309E+00 -.308E-04 -.566E-04 0.152E-03
0.439E+02 0.562E+02 -.457E+03 -.438E+02 -.572E+02 0.457E+03 -.118E-01 0.104E+01 0.184E+00 0.584E-04 -.269E-03 0.348E-03
0.244E+01 -.907E+01 0.508E+03 -.276E+01 0.118E+02 -.509E+03 0.324E+00 -.270E+01 0.146E+01 0.723E-04 -.199E-04 0.196E-03
0.181E+02 -.269E-01 -.770E+02 -.152E+02 0.137E+01 0.776E+02 -.294E+01 -.826E+00 -.122E+01 -.803E-04 -.445E-04 -.503E-03
0.815E+01 0.281E+00 0.375E+03 -.797E+01 -.102E+00 -.375E+03 -.184E+00 -.165E+00 0.291E+00 -.647E-04 -.395E-04 0.384E-03
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0.901E+02 -.465E+02 0.891E+03 -.116E+03 0.421E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.228E-03 -.345E-03 0.141E-03
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.212E-04 0.679E-04 -.204E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.121E-04 -.279E-04 -.146E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.950E-05 -.578E-04 -.293E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.128E-04 -.724E-07 0.185E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.108E-04 0.745E-04 -.111E-03
-.337E+02 0.382E+02 -.272E+02 0.394E+02 -.412E+02 0.228E+02 -.575E+01 0.295E+01 0.439E+01 -.319E-04 -.263E-04 0.174E-04
0.457E+02 0.545E+02 -.961E+02 -.515E+02 -.591E+02 0.928E+02 0.580E+01 0.464E+01 0.337E+01 -.158E-04 -.112E-03 0.471E-04
0.474E+02 -.754E+02 -.145E+03 -.523E+02 0.819E+02 0.145E+03 0.496E+01 -.656E+01 0.519E+00 -.106E-03 -.240E-04 0.139E-03
-.256E+02 0.750E+02 -.163E+03 0.281E+02 -.828E+02 0.163E+03 -.252E+01 0.774E+01 -.518E+00 0.552E-04 -.542E-04 0.266E-03
0.332E+02 -.376E+01 -.200E+03 -.375E+02 0.124E+01 0.207E+03 0.435E+01 0.248E+01 -.665E+01 -.169E-05 0.494E-04 0.353E-03
-.908E+02 0.136E+00 -.160E+03 0.991E+02 0.185E-01 0.161E+03 -.824E+01 -.392E-01 -.169E+01 -.411E-04 0.688E-04 0.135E-03
-.541E+02 0.255E+02 -.123E+03 0.618E+02 -.299E+02 0.124E+03 -.723E+01 0.425E+01 -.151E+00 -.188E-03 0.993E-04 0.147E-03
0.287E+02 -.272E+02 -.630E+02 -.300E+02 0.276E+02 0.573E+02 0.945E+00 -.183E+00 0.710E+01 -.611E-04 0.667E-04 0.319E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.324E+02 0.992E+02 0.105E-11 0.281E-12 0.392E-11 0.137E+03 0.325E+02 -.991E+02 -.808E-03 0.127E-02 0.225E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24931 1.24609 9.03854 0.015739 0.076829 0.069097
3.64319 1.18663 7.19093 -0.079259 -0.051886 -0.078331
2.94563 0.85407 14.25694 0.040822 0.010808 0.025719
0.98016 3.85214 3.50165 -0.002999 -0.024538 -0.032477
0.91191 3.70066 10.83196 -0.051879 0.520441 -0.591262
3.42637 3.59238 5.35134 -0.006480 0.013207 -0.086058
3.36429 3.36804 12.56656 -0.017210 -0.101088 -0.113050
1.25716 6.12920 8.94385 -0.106992 -0.239932 0.226020
3.70061 6.06168 7.17946 -0.040567 -0.001486 0.036689
3.23805 5.74353 14.49439 0.213364 -0.125381 0.143606
1.10768 8.70983 3.42919 -0.002583 -0.006391 -0.043627
0.86185 8.51466 10.85531 0.377231 -0.155935 -0.038140
3.50580 8.47334 5.34819 -0.024742 -0.026124 -0.090006
3.37307 8.16715 12.63383 -0.007574 0.089995 -0.029912
6.08976 1.66641 9.05526 0.024678 -0.052371 -0.228640
8.47391 0.94253 7.21552 0.076660 -0.034900 -0.114739
7.93711 1.18075 14.44732 -0.095334 0.002099 0.052601
5.81565 3.57445 3.47499 0.049163 -0.007616 -0.018140
5.84833 4.11701 10.79491 -0.318328 0.851754 -0.223464
8.25403 3.36542 5.37144 0.011159 0.061692 -0.093539
8.17252 3.43525 12.55212 0.057335 0.009266 0.022642
6.16166 6.59339 9.01815 -0.058034 -0.084549 0.100210
8.53625 5.87040 7.14229 0.060922 0.020658 0.015431
7.96725 6.38719 15.23320 0.128874 0.080977 -0.031946
5.88685 8.45173 3.45303 0.040805 0.001759 -0.006163
5.75108 8.99104 10.84739 0.319984 -0.640255 0.541552
8.35242 8.26439 5.29994 0.008723 0.013182 -0.116375
8.20208 8.33650 12.75422 0.044541 -0.013775 0.021815
9.40622 3.76136 15.25211 0.026002 0.038168 -0.009569
5.29158 2.10173 15.19363 0.002786 -0.139487 -0.147833
5.57934 4.98536 16.32208 -1.091651 0.162485 -0.911877
0.69799 0.14651 2.41642 -0.012984 -0.016519 0.021567
0.79461 0.27824 10.26788 -0.120364 -0.002500 -0.054752
2.93808 2.34424 6.28344 0.006222 0.007134 0.036251
2.91803 1.81292 12.93032 -0.014607 0.030914 -0.023820
1.50512 2.61629 2.51596 0.002320 0.038477 0.011976
1.52236 2.69321 9.71735 -0.029975 -0.164621 -0.070104
4.07524 4.76882 6.27120 0.020955 -0.068538 -0.005830
3.49784 4.24767 13.93522 0.081210 -0.018708 0.065212
4.53334 3.00847 4.30796 0.032044 -0.021115 0.012311
4.37021 3.65170 11.25589 -0.527966 -0.670858 1.238694
2.17067 4.24195 4.54961 -0.038252 0.020635 0.020496
1.93632 3.96668 12.02562 0.040217 -0.014021 -0.006186
2.60550 0.68284 8.34240 0.025059 -0.005598 -0.015222
1.47751 0.67540 14.94035 -0.021941 0.007447 -0.021109
0.13701 1.40821 7.86991 -0.037739 0.026479 -0.024999
8.74100 2.23674 15.42716 -0.034988 0.007762 0.014833
0.49536 5.06854 2.56549 -0.006391 -0.017602 0.024648
0.69133 5.13438 10.09884 -0.290721 0.177571 -0.484970
3.00486 7.23003 6.27931 -0.013619 0.049125 -0.005547
3.69869 6.70345 13.24125 0.213028 -0.069686 0.163096
1.61609 7.42942 2.49391 0.004014 0.004879 0.023794
1.40408 7.58213 9.65039 -0.033389 0.137462 0.053109
4.11017 9.66701 6.28089 0.020166 -0.024392 0.025397
3.67262 9.20543 13.85031 0.006299 -0.017982 -0.021999
4.64460 7.88531 4.34328 0.011992 0.003634 0.034544
4.28641 8.47814 11.32577 0.105406 -0.063546 0.016073
2.27596 9.10900 4.49739 -0.013118 0.024440 0.035942
1.82314 8.40826 12.17205 0.062296 -0.070490 -0.016207
2.70045 5.62431 8.39224 0.064195 0.021688 -0.067756
0.28041 6.25708 7.65577 -0.012903 0.065634 -0.077288
8.96599 5.22013 15.92634 -0.125431 -0.002044 -0.037956
5.43753 9.62382 2.44379 0.010597 -0.011824 0.015041
5.60880 0.78033 10.33861 0.072826 -0.055227 0.249290
7.96584 1.89758 6.00423 -0.026726 0.023598 0.041808
7.65167 1.95358 13.02810 0.026681 0.035118 -0.016390
6.33914 2.30596 2.53196 -0.011635 0.024769 0.008261
6.42018 3.16217 9.60558 0.088503 -0.050463 0.202168
8.56655 4.33340 6.63840 -0.011747 -0.086341 -0.030212
9.00384 4.16448 13.72328 0.002795 0.012453 0.010489
9.50238 3.20729 4.35038 0.049515 -0.032505 0.004108
9.22310 3.17975 11.40751 1.054466 -0.334002 -1.718806
6.98005 3.94776 4.55312 -0.042258 0.012238 0.016273
6.88049 4.24101 12.05025 0.034192 0.004647 0.006609
7.39455 0.94838 8.42524 -0.093912 0.025441 0.085413
6.50808 0.95232 15.24114 -0.053005 0.120842 -0.028701
4.95317 1.81032 7.91203 0.079469 0.017234 0.093296
3.83093 1.46888 15.50479 0.027887 -0.001286 -0.048628
5.40081 4.76328 2.47208 -0.007421 -0.003205 -0.006209
5.72889 5.64051 10.25825 -0.187283 0.062358 -0.331993
8.05086 6.77733 5.88571 -0.033642 0.039477 0.008583
8.18687 6.99401 13.70600 0.089159 0.025380 -0.006782
6.37924 7.16884 2.51406 0.011028 0.018492 0.016268
6.31915 8.09314 9.62248 -0.007346 0.126340 -0.043685
8.66875 9.20291 6.59193 0.010733 -0.022903 0.022915
8.64292 9.52934 13.90706 0.040939 -0.025238 -0.028686
9.59971 8.13111 4.27945 0.060827 -0.027868 0.022109
9.12757 8.07245 11.38136 -0.739200 0.418981 1.656794
7.08244 8.86113 4.48485 -0.051051 0.037855 0.002503
6.75560 8.82703 12.16113 0.036726 -0.005857 0.006977
7.56425 6.05952 8.42406 -0.023427 -0.006207 0.000436
6.51628 5.64629 15.16895 0.376761 0.064248 -0.121192
5.06937 6.63853 7.82524 0.012438 0.021612 -0.041646
4.10846 5.72147 15.92434 0.607009 -0.244466 0.421131
5.53065 3.36114 16.17308 0.120823 -0.222470 -0.053562
5.26125 2.57450 13.60842 0.025404 -0.079732 -0.017903
8.06986 7.57604 16.36153 -0.114820 -0.089813 -0.104521
1.18044 3.57301 15.78788 0.042763 -0.033928 0.001140
1.71525 6.25943 14.76283 0.085450 0.104135 0.187363
6.14089 5.18942 17.84140 -0.658519 0.485333 0.092330
3.66906 6.66135 18.66300 -0.299735 0.132436 -1.759199
1.00570 1.09031 2.51267 0.002999 -0.016420 -0.013829
1.94674 2.90037 1.69924 0.007418 -0.015528 -0.005491
0.93543 5.96285 2.56643 0.010148 0.011474 -0.012213
2.04724 7.67811 1.65985 0.000251 -0.016561 0.001526
5.77267 0.81621 2.53088 0.002575 -0.015574 -0.028357
6.71537 2.57148 1.67677 -0.000226 -0.012197 0.002618
5.77530 5.68547 2.53725 0.013051 0.018506 -0.011913
6.76885 7.42156 1.66092 0.003278 -0.019531 0.003492
5.99586 2.19289 13.07717 -0.010906 -0.012157 -0.028323
0.79645 0.12095 14.51298 -0.039785 -0.020352 -0.003308
7.47309 8.34020 16.26943 0.065977 -0.062701 0.015313
1.46108 2.63619 15.83573 0.017247 -0.002723 0.003964
1.22700 5.95348 15.54589 0.074513 -0.042134 0.145154
7.09569 5.19065 18.00566 0.075766 0.114874 -0.031570
4.50296 6.16766 18.66019 0.496903 -0.189527 0.628080
3.55302 6.67911 17.65724 -0.280668 0.178229 1.407237
-----------------------------------------------------------------------------------
total drift: 0.103566 0.076510 0.042994
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8630179805 eV
energy without entropy= -846.8746138255 energy(sigma->0) = -846.86688326
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.471 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.959 0.484 2.063
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.941 0.464 2.024
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.438 1.938
29 0.624 0.958 0.476 2.058
30 0.627 0.974 0.492 2.093
31 0.620 0.954 0.479 2.053
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 4.227
35 1.236 2.977 0.006 4.219
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.005 0.006 4.246
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.215
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 1.240 2.970 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.989 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 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.947 0.006 4.194
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 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 1.238 2.997 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.950 0.007 4.198
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.973 0.005 4.207
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 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.230 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.242 2.985 0.007 4.233
93 1.231 3.007 0.005 4.242
94 1.235 2.949 0.005 4.189
95 1.232 2.998 0.005 4.235
96 1.245 2.984 0.010 4.239
97 1.244 2.950 0.011 4.205
98 1.245 2.959 0.011 4.215
99 1.243 2.963 0.010 4.217
100 1.236 2.973 0.010 4.219
101 1.256 2.910 0.015 4.181
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.159 0.006 0.000 0.165
117 0.146 0.005 0.000 0.151
--------------------------------------------------
tot 108.12 239.25 16.10 363.47
total amount of memory used by VASP MPI-rank0 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1064.022
User time (sec): 877.868
System time (sec): 186.154
Elapsed time (sec): 1065.193
Maximum memory used (kb): 940324.
Average memory used (kb): N/A
Minor page faults: 313194
Major page faults: 0
Voluntary context switches: 22664