./iterations/neb0_image01_iter65_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 20:16:17
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 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.589 0.618- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.838 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.654 0.649- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 82 1.64 90 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 0.544 0.215 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.567 0.514 0.693- 92 1.63 100 1.64 94 1.64 95 1.64
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.297 0.186 0.551- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.594- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.151 0.068 0.637- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.384 0.689 0.566- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 14 1.62 26 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.859 0.519- 14 1.63 12 1.64
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.917 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.927 0.427 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.153 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.845 0.718 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.978 0.593- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.67
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.669 0.579 0.645- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.679- 31 1.64 10 1.66
95 0.573 0.346 0.688- 30 1.62 31 1.64
96 0.538 0.259 0.579- 110 0.98 30 1.65
97 0.827 0.775 0.698- 112 0.97 24 1.64
98 0.122 0.367 0.674- 113 0.98 29 1.62
99 0.177 0.644 0.633- 114 0.97 10 1.63
100 0.608 0.555 0.758- 115 0.97 31 1.64
101 0.364 0.694 0.800- 117 0.98 116 0.99
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.616 0.223 0.557- 96 0.98
111 0.081 0.011 0.620- 45 0.98
112 0.767 0.854 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.134 0.609 0.667- 99 0.97
115 0.703 0.541 0.770- 100 0.97
116 0.453 0.646 0.801- 101 0.99
117 0.346 0.694 0.759- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.301870570 0.087652490 0.608288080
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345993080 0.343999390 0.535978340
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331695160 0.588657490 0.618314710
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347888860 0.837734430 0.539360950
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814953640 0.121304730 0.616681940
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840378090 0.353156460 0.535895290
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818287170 0.654308130 0.649408910
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843450910 0.855310710 0.544405170
0.965621130 0.385818330 0.651273380
0.543834650 0.215424590 0.647123800
0.566556980 0.514285260 0.692562490
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.296967510 0.185606910 0.551473760
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360731120 0.435274100 0.594445670
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200306970 0.407328100 0.512959530
0.268303470 0.069554680 0.356021960
0.151391260 0.068418230 0.637481590
0.014977020 0.143995640 0.335854020
0.896871170 0.229527410 0.658736380
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.384099190 0.688682210 0.566436780
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377595480 0.945411190 0.590895490
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188841250 0.858771230 0.519221060
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917481870 0.533777200 0.679902580
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786348780 0.201407060 0.556221820
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926971430 0.427099890 0.585668070
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707462870 0.435215340 0.514254110
0.759774050 0.096805540 0.359557990
0.667806340 0.097746360 0.649872510
0.509230030 0.185260820 0.337651730
0.393252490 0.152564360 0.661024880
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.845474990 0.717686260 0.584733860
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.888174950 0.978318460 0.593452890
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694701900 0.905281280 0.519021560
0.777189760 0.621330640 0.359507640
0.669484910 0.578815790 0.644540960
0.521155360 0.680751250 0.333947090
0.418236600 0.586676230 0.679126130
0.572989660 0.346106090 0.688111610
0.538426150 0.258937440 0.578894270
0.826547170 0.774808910 0.697898800
0.121820240 0.366701510 0.674101830
0.177474360 0.644110860 0.632828980
0.608422640 0.554683560 0.758110370
0.363980050 0.693617870 0.799838930
0.104125980 0.111370880 0.107182350
0.200699020 0.297126360 0.072461760
0.096914180 0.611410040 0.109477310
0.211012970 0.787436510 0.070780410
0.593330710 0.083241660 0.107959660
0.690074170 0.263374670 0.071502630
0.593601020 0.582943960 0.108231670
0.695562880 0.761108730 0.070825940
0.616117830 0.223114280 0.556528520
0.080863080 0.011340250 0.619661070
0.766987140 0.854263100 0.694371250
0.151101360 0.270757070 0.676548370
0.134098170 0.608868780 0.667297210
0.703071550 0.540638510 0.769742730
0.452954010 0.645589300 0.801282340
0.345892250 0.694027700 0.758688990
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)
0.12912588 0.12735742 0.38573624
0.37479503 0.12125597 0.30687198
0.30187057 0.08765249 0.60828808
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34599308 0.34399939 0.53597834
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33169516 0.58865749 0.61831471
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34788886 0.83773443 0.53936095
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81495364 0.12130473 0.61668194
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84037809 0.35315646 0.53589529
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81828717 0.65430813 0.64940891
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84345091 0.85531071 0.54440517
0.96562113 0.38581833 0.65127338
0.54383465 0.21542459 0.64712380
0.56655698 0.51428526 0.69256249
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29696751 0.18560691 0.55147376
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36073112 0.43527410 0.59444567
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20030697 0.40732810 0.51295953
0.26830347 0.06955468 0.35602196
0.15139126 0.06841823 0.63748159
0.01497702 0.14399564 0.33585402
0.89687117 0.22952741 0.65873638
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38409919 0.68868221 0.56643678
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37759548 0.94541119 0.59089549
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18884125 0.85877123 0.51922106
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91748187 0.53377720 0.67990258
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78634878 0.20140706 0.55622182
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92697143 0.42709989 0.58566807
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70746287 0.43521534 0.51425411
0.75977405 0.09680554 0.35955799
0.66780634 0.09774636 0.64987251
0.50923003 0.18526082 0.33765173
0.39325249 0.15256436 0.66102488
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84547499 0.71768626 0.58473386
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88817495 0.97831846 0.59345289
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69470190 0.90528128 0.51902156
0.77718976 0.62133064 0.35950764
0.66948491 0.57881579 0.64454096
0.52115536 0.68075125 0.33394709
0.41823660 0.58667623 0.67912613
0.57298966 0.34610609 0.68811161
0.53842615 0.25893744 0.57889427
0.82654717 0.77480891 0.69789880
0.12182024 0.36670151 0.67410183
0.17747436 0.64411086 0.63282898
0.60842264 0.55468356 0.75811037
0.36398005 0.69361787 0.79983893
0.10412598 0.11137088 0.10718235
0.20069902 0.29712636 0.07246176
0.09691418 0.61141004 0.10947731
0.21101297 0.78743651 0.07078041
0.59333071 0.08324166 0.10795966
0.69007417 0.26337467 0.07150263
0.59360102 0.58294396 0.10823167
0.69556288 0.76110873 0.07082594
0.61611783 0.22311428 0.55652852
0.08086308 0.01134025 0.61966107
0.76698714 0.85426310 0.69437125
0.15110136 0.27075707 0.67654837
0.13409817 0.60886878 0.66729721
0.70307155 0.54063851 0.76974273
0.45295401 0.64558930 0.80128234
0.34589225 0.69402770 0.75868899
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94152343 0.85411391 14.25077849
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37146729 3.35204014 12.55672904
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23214378 5.73606695 14.48567917
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38994038 8.16315236 12.63597574
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94116905 1.18203211 14.44742715
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18891303 3.44126956 12.55478337
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97365204 6.37578780 15.21414413
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21885557 8.33442126 12.75415011
9.40932129 3.75953727 15.25782434
5.29929886 2.09916614 15.16060931
5.52071251 5.01136014 16.22513240
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89374645 1.80861313 12.91975078
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51507947 4.24145012 13.92648293
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95185521 3.96913535 12.01745172
2.61443487 0.67776306 8.34076855
1.47520488 0.66668913 14.93471470
0.14594088 1.40313959 7.86828051
8.73939968 2.23658853 15.43266511
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74278542 6.71073983 13.27029962
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.67941119 9.21238917 13.84331045
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.84012957 8.36814167 12.16414484
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.94023694 5.20129585 15.92854008
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66243414 1.96257484 13.03098681
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.03270624 4.16179800 13.72084413
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89374459 4.24087754 12.04778073
7.40348147 0.94330416 8.42360953
6.50731867 0.95247181 15.22500521
4.96210037 1.80524071 7.91039668
3.83197810 1.48663594 15.48627936
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.23857885 6.99336458 13.69895776
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65466093 9.53304814 13.90322440
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76939762 8.82135048 12.15947102
7.57318572 6.05444458 8.42242995
6.52367520 5.64016628 15.10009936
5.07830460 6.63345802 7.82360556
4.07543127 5.71676092 15.91034965
5.58339460 3.37256849 16.12085860
5.24659670 2.52316928 13.56214971
8.05414012 7.54998596 16.35014976
1.18705540 3.57325686 15.79264196
1.72936696 6.27642234 14.82571484
5.92866490 5.40501411 17.76076715
3.54673808 6.75883448 18.73837050
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
6.00364929 2.17409694 13.03817208
0.78795573 0.11050302 14.51722126
7.47376813 8.32421301 16.26750745
1.47238000 2.63834353 15.84995872
1.30669548 5.93301223 15.63322550
6.85095417 5.26815465 18.03328636
4.41372882 6.29082873 18.77218625
3.37048477 6.76282800 17.77432288
--------------------------------------------------------------------------------------------------------
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 426172. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12106. 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 1360
Maximum index for augmentation-charges 1352 (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) : 0.4231919E+04 (-0.2386358E+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 = 45967.62265724
-Hartree energ DENC = -76073.04373240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82092536
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00766193
eigenvalues EBANDS = -1935.53308287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.91902180 eV
energy without entropy = 4231.92668373 energy(sigma->0) = 4231.92157578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662517E+04 (-0.4559581E+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 = 45967.62265724
-Hartree energ DENC = -76073.04373240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82092536
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02196025
eigenvalues EBANDS = -6598.07939816
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.59767130 eV
energy without entropy = -430.61963156 energy(sigma->0) = -430.60499139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128706E+03 (-0.5106496E+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 = 45967.62265724
-Hartree energ DENC = -76073.04373240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82092536
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01175756
eigenvalues EBANDS = -7110.93976614
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.46824198 eV
energy without entropy = -943.47999953 energy(sigma->0) = -943.47216116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1222045E+02 (-0.1217562E+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 = 45967.62265724
-Hartree energ DENC = -76073.04373240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82092536
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01172892
eigenvalues EBANDS = -7123.16019116
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.68869565 eV
energy without entropy = -955.70042456 energy(sigma->0) = -955.69260528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3951252E+00 (-0.3945860E+00)
number of electron 559.9999919 magnetization
augmentation part 51.8824664 magnetization
Broyden mixing:
rms(total) = 0.81251E+01 rms(broyden)= 0.81195E+01
rms(prec ) = 0.84367E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45967.62265724
-Hartree energ DENC = -76073.04373240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82092536
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01172337
eigenvalues EBANDS = -7123.55531084
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.08382087 eV
energy without entropy = -956.09554424 energy(sigma->0) = -956.08772866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080323E+03 (-0.4708847E+02)
number of electron 559.9999931 magnetization
augmentation part 42.2393665 magnetization
Broyden mixing:
rms(total) = 0.37635E+01 rms(broyden)= 0.37612E+01
rms(prec ) = 0.37962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45967.62265724
-Hartree energ DENC = -77378.12587227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.78484557
PAW double counting = 45919.34026403 -45522.70281742
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5770.69938692
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.05154297 eV
energy without entropy = -848.06313878 energy(sigma->0) = -848.05540824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4643910E+00 (-0.1438917E+01)
number of electron 559.9999932 magnetization
augmentation part 41.5607244 magnetization
Broyden mixing:
rms(total) = 0.14620E+01 rms(broyden)= 0.14618E+01
rms(prec ) = 0.14901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
1.2794 1.2794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45967.62265724
-Hartree energ DENC = -77586.46231859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.93802960
PAW double counting = 65586.70954190 -65189.73860981
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.38521913
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58715197 eV
energy without entropy = -847.59874781 energy(sigma->0) = -847.59101725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3378885E+00 (-0.9600459E-01)
number of electron 559.9999932 magnetization
augmentation part 41.7744191 magnetization
Broyden mixing:
rms(total) = 0.59251E+00 rms(broyden)= 0.59249E+00
rms(prec ) = 0.60980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5577
1.0864 1.0864 2.5004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45967.62265724
-Hartree energ DENC = -77683.73268428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.91645160
PAW double counting = 75647.31849015 -75250.40154481
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5479.70140019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.24926346 eV
energy without entropy = -847.26085930 energy(sigma->0) = -847.25312874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4647262E-01 (-0.4117329E-01)
number of electron 559.9999932 magnetization
augmentation part 41.6994695 magnetization
Broyden mixing:
rms(total) = 0.85658E-01 rms(broyden)= 0.85614E-01
rms(prec ) = 0.96266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
2.5223 1.0367 1.0367 1.4013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45967.62265724
-Hartree energ DENC = -77808.00001811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82712058
PAW double counting = 83487.39361091 -83091.05014985
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5360.72477844
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20279084 eV
energy without entropy = -847.21438669 energy(sigma->0) = -847.20665612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6445852E-02 (-0.7031736E-02)
number of electron 559.9999932 magnetization
augmentation part 41.6567996 magnetization
Broyden mixing:
rms(total) = 0.59120E-01 rms(broyden)= 0.59091E-01
rms(prec ) = 0.67408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3849
2.5552 1.6598 1.0259 1.0259 0.6579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45967.62265724
-Hartree energ DENC = -77831.16920084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38042342
PAW double counting = 83057.07743169 -82660.69763449
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.15168055
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20923669 eV
energy without entropy = -847.22083254 energy(sigma->0) = -847.21310198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1833510E-03 (-0.6435816E-03)
number of electron 559.9999932 magnetization
augmentation part 41.6700001 magnetization
Broyden mixing:
rms(total) = 0.33196E-01 rms(broyden)= 0.33193E-01
rms(prec ) = 0.42140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
2.4997 2.2742 1.0288 1.0288 1.0195 1.0195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45967.62265724
-Hartree energ DENC = -77842.02047560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48567174
PAW double counting = 82842.02421647 -82445.56229335
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5327.48759668
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20905334 eV
energy without entropy = -847.22064919 energy(sigma->0) = -847.21291863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1459252E-02 (-0.7055293E-03)
number of electron 559.9999932 magnetization
augmentation part 41.6706641 magnetization
Broyden mixing:
rms(total) = 0.11671E-01 rms(broyden)= 0.11659E-01
rms(prec ) = 0.20759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5072
2.9665 2.5195 1.1499 1.1499 0.9061 0.9294 0.9294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45967.62265724
-Hartree energ DENC = -77859.23689911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62691003
PAW double counting = 82516.58120903 -82120.05102724
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5310.48212938
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21051260 eV
energy without entropy = -847.22210844 energy(sigma->0) = -847.21437788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3435148E-02 (-0.4438924E-03)
number of electron 559.9999932 magnetization
augmentation part 41.6757426 magnetization
Broyden mixing:
rms(total) = 0.13472E-01 rms(broyden)= 0.13466E-01
rms(prec ) = 0.17577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5039
3.1390 2.5402 1.1446 1.1446 1.1491 1.1491 0.8824 0.8824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45967.62265724
-Hartree energ DENC = -77871.83477003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69780842
PAW double counting = 82424.02116302 -82027.44374442
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.00582880
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21394774 eV
energy without entropy = -847.22554359 energy(sigma->0) = -847.21781303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3979546E-02 (-0.2772592E-03)
number of electron 559.9999932 magnetization
augmentation part 41.6748536 magnetization
Broyden mixing:
rms(total) = 0.94020E-02 rms(broyden)= 0.93938E-02
rms(prec ) = 0.12276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6050
3.4952 2.4244 2.2693 1.1449 1.1449 0.8968 1.0277 1.0207 1.0207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45967.62265724
-Hartree energ DENC = -77879.01823910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72401029
PAW double counting = 82472.56412910 -82075.98732005
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5290.85193160
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21792729 eV
energy without entropy = -847.22952314 energy(sigma->0) = -847.22179257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4989543E-02 (-0.1265118E-03)
number of electron 559.9999932 magnetization
augmentation part 41.6728799 magnetization
Broyden mixing:
rms(total) = 0.37454E-02 rms(broyden)= 0.37392E-02
rms(prec ) = 0.54542E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7202
4.8746 2.7783 2.4852 1.0810 1.0810 1.0876 1.0876 0.9249 0.9249 0.8767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45967.62265724
-Hartree energ DENC = -77887.72812227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75752566
PAW double counting = 82575.06318325 -82178.49466140
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5282.17226614
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22291683 eV
energy without entropy = -847.23451268 energy(sigma->0) = -847.22678212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2156459E-02 (-0.3963489E-04)
number of electron 559.9999932 magnetization
augmentation part 41.6715911 magnetization
Broyden mixing:
rms(total) = 0.37294E-02 rms(broyden)= 0.37281E-02
rms(prec ) = 0.43809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7148
5.3489 2.8269 2.4700 1.0221 1.0221 1.2037 1.0244 1.0244 1.1162 0.9533
0.8508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45967.62265724
-Hartree energ DENC = -77891.74769421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76228318
PAW double counting = 82587.49572399 -82190.93103630
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.15577403
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22507329 eV
energy without entropy = -847.23666914 energy(sigma->0) = -847.22893857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1027618E-02 (-0.2062750E-04)
number of electron 559.9999932 magnetization
augmentation part 41.6718106 magnetization
Broyden mixing:
rms(total) = 0.25642E-02 rms(broyden)= 0.25626E-02
rms(prec ) = 0.30314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7261
5.6588 2.8285 2.4592 1.3422 1.3422 1.2398 1.0569 1.0569 0.8727 0.8727
0.9915 0.9915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45967.62265724
-Hartree energ DENC = -77892.76839355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75710809
PAW double counting = 82571.80318140 -82175.23895139
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.13046954
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22610091 eV
energy without entropy = -847.23769676 energy(sigma->0) = -847.22996619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) :-0.7266457E-03 (-0.2810806E-05)
number of electron 559.9999932 magnetization
augmentation part 41.6720489 magnetization
Broyden mixing:
rms(total) = 0.13573E-02 rms(broyden)= 0.13570E-02
rms(prec ) = 0.17300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8748
6.9185 3.2529 2.5329 2.4911 0.9648 0.9648 1.1733 1.1733 1.0494 1.0494
0.8646 0.9687 0.9687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45967.62265724
-Hartree energ DENC = -77893.44736670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75410236
PAW double counting = 82561.35149995 -82164.78816716
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.44832008
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22682756 eV
energy without entropy = -847.23842340 energy(sigma->0) = -847.23069284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.5698198E-03 (-0.4270028E-05)
number of electron 559.9999932 magnetization
augmentation part 41.6723783 magnetization
Broyden mixing:
rms(total) = 0.74577E-03 rms(broyden)= 0.74503E-03
rms(prec ) = 0.88669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8579
7.0982 3.4111 2.6017 2.4855 1.2466 1.2466 0.9848 0.9848 1.0263 1.0263
0.8662 0.8662 1.0832 1.0832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45967.62265724
-Hartree energ DENC = -77894.16846621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75137542
PAW double counting = 82553.79740639 -82157.23486697
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.72427008
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22739738 eV
energy without entropy = -847.23899322 energy(sigma->0) = -847.23126266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.9028533E-04 (-0.3203022E-05)
number of electron 559.9999932 magnetization
augmentation part 41.6721092 magnetization
Broyden mixing:
rms(total) = 0.67710E-03 rms(broyden)= 0.67592E-03
rms(prec ) = 0.75440E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8135
7.3268 3.5272 2.7932 2.4787 1.2538 1.2538 0.9808 0.9808 1.1232 1.1232
0.9249 0.9249 0.9334 0.7892 0.7892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45967.62265724
-Hartree energ DENC = -77894.29462051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75415780
PAW double counting = 82555.72920163 -82159.16636299
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.60128767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22748766 eV
energy without entropy = -847.23908351 energy(sigma->0) = -847.23135294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3392469E-04 (-0.3269057E-06)
number of electron 559.9999932 magnetization
augmentation part 41.6722523 magnetization
Broyden mixing:
rms(total) = 0.58260E-03 rms(broyden)= 0.58256E-03
rms(prec ) = 0.63280E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8184
7.4000 3.7364 2.8024 2.4464 1.6003 1.2480 1.2480 1.0504 1.0504 0.8641
0.9039 0.9039 0.9810 0.9810 0.9387 0.9387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45967.62265724
-Hartree energ DENC = -77894.34000235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75387348
PAW double counting = 82555.05980424 -82158.49593527
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.55668577
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22752159 eV
energy without entropy = -847.23911743 energy(sigma->0) = -847.23138687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2095613E-04 (-0.2070698E-06)
number of electron 559.9999932 magnetization
augmentation part 41.6722900 magnetization
Broyden mixing:
rms(total) = 0.27059E-03 rms(broyden)= 0.27047E-03
rms(prec ) = 0.30743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9020
7.8316 4.6843 2.9246 2.4971 2.2097 1.2437 1.2437 0.9845 0.9845 0.9730
0.9730 1.0139 1.0139 1.0209 1.0209 0.8577 0.8577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45967.62265724
-Hartree energ DENC = -77894.38378872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75443230
PAW double counting = 82557.31058310 -82160.74617949
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.51401380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22754254 eV
energy without entropy = -847.23913839 energy(sigma->0) = -847.23140782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9170690E-05 (-0.1617889E-06)
number of electron 559.9999932 magnetization
augmentation part 41.6722900 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45967.62265724
-Hartree energ DENC = -77894.44946792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75513508
PAW double counting = 82557.79417320 -82161.22948966
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5275.44932649
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22755171 eV
energy without entropy = -847.23914756 energy(sigma->0) = -847.23141699
--------------------------------------------------------------------------------------------------------
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 -90.3097 2 -90.2973 3 -90.2474 4 -89.9467 5 -90.0542
6 -90.2154 7 -90.4135 8 -90.1671 9 -90.2347 10 -90.1971
11 -89.9174 12 -90.4398 13 -90.2020 14 -90.3665 15 -90.4580
16 -90.2786 17 -91.1974 18 -89.9634 19 -90.4002 20 -90.1870
21 -90.4751 22 -90.2390 23 -90.1654 24 -90.6551 25 -89.9407
26 -90.5893 27 -90.1801 28 -91.1890 29 -90.7806 30 -90.7195
31 -90.5095 32 -75.4320 33 -76.3270 34 -76.1472 35 -75.9986
36 -76.4475 37 -76.1192 38 -76.1375 39 -75.9501 40 -76.0558
41 -76.2303 42 -76.0631 43 -75.6982 44 -76.1946 45 -76.3110
46 -76.1958 47 -76.7574 48 -75.4616 49 -75.9570 50 -76.0961
51 -76.1943 52 -76.4115 53 -76.1879 54 -76.1551 55 -76.2245
56 -76.0423 57 -76.3543 58 -76.0420 59 -76.3581 60 -76.1100
61 -76.0619 62 -76.5027 63 -75.4644 64 -76.5191 65 -76.1296
66 -76.9431 67 -76.5037 68 -76.4316 69 -76.1111 70 -76.6032
71 -76.0657 72 -76.3683 73 -76.0509 74 -76.5522 75 -76.2724
76 -76.8057 77 -76.2893 78 -76.4050 79 -75.4917 80 -76.1080
81 -76.0821 82 -76.5196 83 -76.4842 84 -76.2445 85 -76.1554
86 -76.9535 87 -76.0403 88 -76.5296 89 -76.0325 90 -76.4874
91 -76.1738 92 -76.3064 93 -76.1841 94 -76.2937 95 -76.6368
96 -76.6090 97 -76.2968 98 -76.3986 99 -76.0586 100 -76.4885
101 -74.6842 102 -38.9198 103 -40.6567 104 -38.9552 105 -40.6042
106 -38.9379 107 -40.7098 108 -38.9670 109 -40.6868 110 -40.4932
111 -40.3140 112 -40.5666 113 -40.2860 114 -40.1724 115 -40.7272
116 -38.4823 117 -38.6576
E-fermi : -1.1881 XC(G=0): -6.1501 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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255 -3.1962 2.00000
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258 -3.1291 2.00000
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260 -3.0791 2.00000
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263 -3.0267 2.00000
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265 -2.9948 2.00000
266 -2.9826 2.00000
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270 -2.8383 2.00000
271 -2.8027 2.00000
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276 -2.5554 2.00000
277 -2.4965 2.00000
278 -2.4491 2.00000
279 -2.4189 2.00000
280 -1.3565 1.99990
281 2.5523 -0.00000
282 3.1395 -0.00000
283 3.6267 -0.00000
284 4.0195 -0.00000
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286 4.4673 0.00000
287 4.4974 0.00000
288 4.5666 0.00000
289 4.6173 0.00000
290 4.8087 0.00000
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292 5.1042 0.00000
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295 5.2412 0.00000
296 5.2903 0.00000
297 5.3692 0.00000
298 5.3770 0.00000
299 5.4504 0.00000
300 5.4854 0.00000
301 5.5899 0.00000
302 5.6413 0.00000
303 5.7114 0.00000
304 5.7173 0.00000
305 5.8521 0.00000
306 5.9095 0.00000
307 5.9956 0.00000
308 6.0350 0.00000
309 6.0889 0.00000
310 6.1200 0.00000
311 6.1909 0.00000
312 6.2237 0.00000
313 6.2527 0.00000
314 6.2703 0.00000
315 6.3399 0.00000
316 6.3483 0.00000
317 6.3643 0.00000
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319 6.4541 0.00000
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335 6.8815 0.00000
336 6.9264 0.00000
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338 6.9983 0.00000
339 7.0346 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
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.413 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.018 0.073 -0.082 -0.008 -0.032
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0.018 -0.012 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.073 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.004 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.004 0.736 0.003
-0.032 0.019 0.046 -0.010 -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 57642.83354 57573.58142-69248.98088 -98.78126 444.57961 -170.38692
Hartree 67579.62694 67275.59901-56960.65815 -6.14939 467.81288 -112.12293
E(xc) -2610.93350 -2609.43950 -2611.03745 0.54077 -0.15298 -0.34452
Local ************************118307.71364 107.23764 -931.40939 253.34262
n-local -799.85569 -795.07927 -780.57128 -10.94874 -3.98111 -0.23417
augment 335.33560 332.12745 329.57575 1.11966 1.55682 1.87486
Kinetic 10531.42330 10478.99137 10439.18584 14.99395 23.35809 26.69469
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.1870790 -24.7430748 -41.1753405 8.0126301 1.7639142 -1.1763620
in kB -13.0990915 -17.8209927 -29.6561946 5.7710298 1.2704445 -0.8472649
external PRESSURE = -20.1920929 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
-----------------------------------------------------------------------------------------------
0.491E+01 0.112E+02 0.735E+02 -.443E+01 -.104E+02 -.735E+02 -.457E+00 -.761E+00 -.321E-01 -.225E-04 -.119E-03 -.246E-03
0.233E+01 0.784E+01 0.231E+03 -.249E+01 -.763E+01 -.231E+03 0.763E-01 -.258E+00 -.307E+00 -.187E-04 -.550E-04 0.171E-03
0.448E+02 0.564E+02 -.459E+03 -.448E+02 -.575E+02 0.459E+03 -.244E-01 0.108E+01 0.315E+00 0.837E-05 -.308E-03 0.400E-03
0.248E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.113E-03 -.616E-04 0.182E-03
0.186E+02 0.257E+00 -.773E+02 -.158E+02 0.117E+01 0.779E+02 -.292E+01 -.892E+00 -.117E+01 -.106E-03 -.836E-04 -.492E-03
0.814E+01 0.289E+00 0.375E+03 -.796E+01 -.104E+00 -.375E+03 -.188E+00 -.171E+00 0.289E+00 -.791E-04 -.319E-04 0.379E-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 0.259E-04 0.135E-04 -.107E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.139E-05 -.705E-04 -.140E-06
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.529E-05 0.248E-04 0.211E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.304E-05 0.689E-04 -.954E-04
-.355E+02 0.363E+02 -.268E+02 0.413E+02 -.390E+02 0.225E+02 -.589E+01 0.269E+01 0.431E+01 -.382E-04 -.367E-04 0.350E-04
0.454E+02 0.544E+02 -.975E+02 -.512E+02 -.590E+02 0.943E+02 0.582E+01 0.462E+01 0.327E+01 -.148E-04 -.115E-03 0.721E-04
0.462E+02 -.771E+02 -.146E+03 -.511E+02 0.838E+02 0.146E+03 0.489E+01 -.672E+01 0.441E+00 -.984E-04 -.344E-05 0.135E-03
-.257E+02 0.752E+02 -.164E+03 0.283E+02 -.829E+02 0.165E+03 -.256E+01 0.773E+01 -.594E+00 0.515E-04 -.668E-04 0.277E-03
0.313E+02 0.256E-01 -.204E+03 -.350E+02 -.280E+01 0.211E+03 0.377E+01 0.278E+01 -.683E+01 0.277E-05 0.533E-04 0.379E-03
-.869E+02 0.108E+02 -.167E+03 0.947E+02 -.119E+02 0.170E+03 -.785E+01 0.105E+01 -.257E+01 -.415E-04 0.763E-04 0.124E-03
-.549E+02 0.225E+02 -.122E+03 0.615E+02 -.260E+02 0.123E+03 -.698E+01 0.374E+01 -.464E+00 -.178E-03 0.905E-04 0.118E-03
0.336E+02 -.232E+02 -.546E+02 -.352E+02 0.233E+02 0.470E+02 0.162E+01 -.120E+00 0.790E+01 -.668E-04 0.683E-04 0.287E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.190E+02 0.100E+03 -.306E-12 0.249E-13 -.924E-12 0.139E+03 0.190E+02 -.100E+03 -.644E-03 0.886E-03 0.257E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.021242 0.093919 0.060259
3.65212 1.18156 7.18930 -0.084970 -0.053357 -0.084498
2.94152 0.85411 14.25078 -0.027634 0.015726 -0.031644
0.98910 3.84707 3.50002 -0.006627 -0.017511 -0.034879
0.92085 3.69558 10.83033 -0.051923 0.537195 -0.592150
3.43530 3.58730 5.34971 -0.010660 0.013671 -0.085465
3.37147 3.35204 12.55673 0.028588 0.020166 -0.001200
1.26609 6.12413 8.94221 -0.112532 -0.220906 0.240730
3.70954 6.05660 7.17783 -0.033987 0.002345 0.037772
3.23214 5.73607 14.48568 -0.002070 0.015570 -0.027602
1.11662 8.70475 3.42756 0.001185 -0.009592 -0.042889
0.87078 8.50959 10.85368 0.419039 -0.274362 -0.031450
3.51474 8.46827 5.34655 -0.020671 -0.032744 -0.094538
3.38994 8.16315 12.63598 0.010234 -0.052227 0.015608
6.09869 1.66134 9.05363 0.035694 -0.039890 -0.232792
8.48284 0.93746 7.21389 0.066786 -0.037469 -0.119173
7.94117 1.18203 14.44743 0.042224 0.000565 -0.030158
5.82459 3.56938 3.47336 0.043871 -0.007511 -0.015194
5.85726 4.11193 10.79327 -0.259909 0.863492 -0.177324
8.26296 3.36034 5.36980 0.009414 0.068707 -0.089859
8.18891 3.44127 12.55478 0.009302 -0.006183 -0.009711
6.17059 6.58832 9.01652 -0.060582 -0.084583 0.102918
8.54518 5.86533 7.14066 0.076365 0.016024 0.014331
7.97365 6.37579 15.21414 0.037435 0.004195 -0.032496
5.89578 8.44666 3.45139 0.049341 -0.008967 0.001329
5.76001 8.98597 10.84576 0.417156 -0.654525 0.583593
8.36136 8.25931 5.29831 0.011143 0.002513 -0.109227
8.21886 8.33442 12.75415 0.000255 0.047020 -0.037334
9.40932 3.75954 15.25782 0.036449 -0.033447 -0.006465
5.29930 2.09917 15.16061 -0.039429 -0.008468 -0.017881
5.52071 5.01136 16.22513 -0.120246 0.061584 -0.102760
0.70693 0.14143 2.41478 -0.016977 -0.014911 0.022289
0.80354 0.27316 10.26625 -0.097814 -0.026120 0.004926
2.94701 2.33916 6.28181 0.005401 0.006593 0.037291
2.89375 1.80861 12.91975 -0.019082 -0.026781 0.013364
1.51405 2.61122 2.51433 0.000670 0.037529 0.011498
1.53129 2.68814 9.71572 -0.029291 -0.179806 -0.068922
4.08418 4.76374 6.26957 0.021319 -0.069194 -0.006624
3.51508 4.24145 13.92648 0.009052 -0.052354 -0.021040
4.54227 3.00340 4.30632 0.032666 -0.020721 0.011786
4.37915 3.64663 11.25426 -0.472729 -0.669378 1.127352
2.17960 4.23687 4.54798 -0.037718 0.019648 0.020844
1.95186 3.96914 12.01745 -0.026952 0.015955 -0.016119
2.61443 0.67776 8.34077 0.024859 -0.005713 -0.011099
1.47520 0.66669 14.93471 0.005468 -0.000886 0.006134
0.14594 1.40314 7.86828 -0.034316 0.024388 -0.017349
8.73940 2.23659 15.43267 -0.001113 -0.003600 -0.000427
0.50429 5.06347 2.56386 -0.008794 -0.017627 0.023674
0.70026 5.12930 10.09721 -0.302751 0.179713 -0.501541
3.01379 7.22496 6.27768 -0.012299 0.051389 -0.008419
3.74279 6.71074 13.27030 -0.035861 0.033967 -0.028844
1.62502 7.42434 2.49227 0.003356 0.006904 0.024320
1.41301 7.57706 9.64875 -0.049405 0.132272 -0.002848
4.11910 9.66193 6.27926 0.021008 -0.022673 0.026812
3.67941 9.21239 13.84331 -0.000964 0.006412 -0.002862
4.65353 7.88023 4.34164 0.015665 0.004612 0.032083
4.29534 8.47306 11.32413 0.166979 -0.057335 0.002655
2.28489 9.10392 4.49575 -0.011778 0.025932 0.035104
1.84013 8.36814 12.16414 -0.029013 0.027675 0.000573
2.70938 5.61923 8.39061 0.072024 0.018069 -0.073532
0.28934 6.25201 7.65414 -0.020137 0.063404 -0.086048
8.94024 5.20130 15.92854 -0.029655 -0.001101 0.019856
5.44646 9.61874 2.44216 0.012429 -0.010724 0.014303
5.61774 0.77526 10.33697 0.067885 -0.057582 0.259378
7.97477 1.89250 6.00260 -0.025600 0.023153 0.042444
7.66243 1.96257 13.03099 -0.001324 -0.003224 0.011914
6.34807 2.30089 2.53032 -0.009329 0.026263 0.006941
6.42912 3.15709 9.60395 0.088104 -0.052748 0.206425
8.57548 4.32833 6.63677 -0.011457 -0.088778 -0.032763
9.03271 4.16180 13.72084 0.007696 0.004424 -0.004319
9.51132 3.20221 4.34874 0.052285 -0.032583 0.004205
9.23204 3.17467 11.40587 1.097919 -0.326356 -1.743380
6.98899 3.94268 4.55149 -0.044694 0.012761 0.014777
6.89374 4.24088 12.04778 0.000263 -0.000829 -0.001851
7.40348 0.94330 8.42361 -0.098089 0.025657 0.086410
6.50732 0.95247 15.22501 -0.007056 -0.005412 0.018004
4.96210 1.80524 7.91040 0.078240 0.018035 0.096614
3.83198 1.48664 15.48628 0.033735 0.028253 0.017437
5.40975 4.75821 2.47045 -0.007869 -0.002383 -0.008123
5.73783 5.63544 10.25661 -0.195603 0.061860 -0.333128
8.05979 6.77225 5.88408 -0.033017 0.041271 0.007461
8.23858 6.99336 13.69896 0.005104 -0.036843 0.020959
6.38818 7.16377 2.51243 0.009159 0.017812 0.014102
6.32809 8.08806 9.62085 -0.015185 0.130670 -0.043308
8.67768 9.19784 6.59030 0.012390 -0.020403 0.022788
8.65466 9.53305 13.90322 -0.005836 0.018159 0.007247
9.60864 8.12604 4.27782 0.060552 -0.026326 0.023516
9.13650 8.06737 11.37972 -0.638583 0.480615 1.570823
7.09137 8.85605 4.48321 -0.051031 0.037132 0.002995
6.76940 8.82135 12.15947 -0.002652 -0.006713 -0.002793
7.57319 6.05444 8.42243 -0.025603 -0.005166 -0.000457
6.52368 5.64017 15.10010 -0.011443 -0.000330 -0.032510
5.07830 6.63346 7.82361 0.012952 0.023112 -0.042557
4.07543 5.71676 15.91035 0.115561 -0.032985 0.047870
5.58339 3.37257 16.12086 0.010841 -0.014521 -0.021905
5.24660 2.52317 13.56215 0.003673 -0.014879 -0.029094
8.05414 7.54999 16.35015 -0.013602 -0.010081 0.014985
1.18706 3.57326 15.79264 -0.006609 -0.013930 0.001011
1.72937 6.27642 14.82571 0.020872 -0.030704 -0.006098
5.92866 5.40501 17.76077 -0.045784 0.056077 0.042761
3.54674 6.75883 18.73837 0.267852 -0.157265 -0.183676
1.01464 1.08523 2.51103 0.002976 -0.016264 -0.013597
1.95568 2.89529 1.69761 0.007254 -0.015242 -0.005378
0.94436 5.95778 2.56480 0.010688 0.012277 -0.012065
2.05618 7.67303 1.65822 -0.000026 -0.016194 0.000808
5.78160 0.81113 2.52924 0.002133 -0.015376 -0.027725
6.72430 2.56641 1.67514 0.000230 -0.011949 0.004002
5.78424 5.68039 2.53562 0.012873 0.019819 -0.010824
6.77779 7.41649 1.65929 0.003913 -0.018345 0.004816
6.00365 2.17410 13.03817 -0.016342 0.002818 -0.003341
0.78796 0.11050 14.51722 0.007948 0.002916 -0.000922
7.47377 8.32421 16.26751 -0.010501 -0.006474 -0.009796
1.47238 2.63834 15.84996 -0.001645 0.018853 -0.000910
1.30670 5.93301 15.63323 0.032871 0.011140 0.040754
6.85095 5.26815 18.03329 -0.025288 0.022588 0.034831
4.41373 6.29083 18.77219 -0.341017 0.219431 0.033774
3.37048 6.76283 17.77432 -0.019512 0.028298 0.271416
-----------------------------------------------------------------------------------
total drift: 0.085579 0.025172 0.012753
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2275517124 eV
energy without entropy= -847.2391475581 energy(sigma->0) = -847.23141699
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.472 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.970 0.492 2.087
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.116
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 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.469 2.032
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 0.441 1.944
29 0.624 0.960 0.477 2.061
30 0.627 0.974 0.491 2.091
31 0.625 0.970 0.491 2.086
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 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.242
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 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.988 0.006 4.228
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 2.989 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.992 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 2.951 0.006 4.198
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 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.975 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 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.984 0.006 4.231
93 1.231 3.007 0.005 4.242
94 1.239 2.971 0.006 4.215
95 1.233 2.989 0.005 4.226
96 1.243 2.986 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.214
99 1.244 2.960 0.011 4.214
100 1.240 2.966 0.010 4.216
101 1.251 2.925 0.015 4.190
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 0.146 0.006 0.000 0.153
111 0.147 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 0.151 0.006 0.000 0.157
115 0.152 0.006 0.000 0.158
116 0.152 0.005 0.000 0.158
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.13 239.32 16.12 363.57
total amount of memory used by VASP MPI-rank0 426172. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12106. 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): 1059.331
User time (sec): 874.093
System time (sec): 185.238
Elapsed time (sec): 1061.420
Maximum memory used (kb): 943724.
Average memory used (kb): N/A
Minor page faults: 307603
Major page faults: 0
Voluntary context switches: 23519