iterations/neb0_image01_iter73_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 23:43:06
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- 39 1.64 43 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 1.65
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 0.819 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 0.844 0.856 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.544 0.215 0.647- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.567 0.514 0.692- 94 1.63 92 1.63 100 1.64 95 1.65
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 0.377 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 0.202 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 0.097 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 0.846 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 0.670 0.578 0.644- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.419 0.586 0.679- 31 1.63 10 1.65
95 0.574 0.346 0.688- 30 1.62 31 1.65
96 0.538 0.258 0.579- 110 0.98 30 1.66
97 0.826 0.774 0.698- 112 0.97 24 1.64
98 0.122 0.367 0.674- 113 0.98 29 1.62
99 0.178 0.644 0.633- 114 0.97 10 1.63
100 0.608 0.556 0.758- 115 0.97 31 1.64
101 0.365 0.693 0.800- 116 0.97 117 0.98
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 0.556- 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 0.135 0.609 0.668- 99 0.97
115 0.702 0.541 0.770- 100 0.97
116 0.453 0.646 0.802- 101 0.97
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
0.301679910 0.087819450 0.608209380
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345995890 0.343936520 0.535883390
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332032930 0.588611630 0.618267310
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347871500 0.837666880 0.539339360
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.815157760 0.121382580 0.616652710
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840493440 0.353281300 0.535911070
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818667920 0.654132120 0.649265830
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843569750 0.855605740 0.544346000
0.965841510 0.385713800 0.651247470
0.543872400 0.215184640 0.646951800
0.566554920 0.514387270 0.692100080
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.296576430 0.185601190 0.551390410
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360723920 0.435149730 0.594362890
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200251310 0.407499940 0.512926760
0.268303470 0.069554680 0.356021960
0.151282030 0.068499280 0.637449430
0.014977020 0.143995640 0.335854020
0.896810260 0.229599560 0.658743720
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.384108440 0.688743070 0.566419510
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377401440 0.945495850 0.590836930
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188713830 0.858503030 0.519238940
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917488130 0.533545520 0.679954280
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786418620 0.201582440 0.556253570
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.927268810 0.427184460 0.585639600
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707490990 0.435260600 0.514258580
0.759774050 0.096805540 0.359557990
0.667916200 0.097493790 0.649800390
0.509230030 0.185260820 0.337651730
0.393204460 0.152781370 0.660965660
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.846005420 0.717763530 0.584648970
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.888376010 0.978486990 0.593395620
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694671880 0.905232930 0.519011750
0.777189760 0.621330640 0.359507640
0.669937070 0.578409130 0.644054760
0.521155360 0.680751250 0.333947090
0.418788170 0.586479490 0.678978900
0.573536370 0.346019400 0.687832590
0.538151530 0.258362410 0.578644090
0.826222060 0.774372610 0.697928470
0.122016690 0.366593260 0.674043390
0.178041680 0.644089600 0.633101990
0.607838960 0.555992820 0.757752010
0.365165610 0.692984690 0.800071050
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
0.616144590 0.223016260 0.556354860
0.080754290 0.011415670 0.619632570
0.766967450 0.854049120 0.694325820
0.151207110 0.270674510 0.676502050
0.135392200 0.608974530 0.667762620
0.702111980 0.541299240 0.769767550
0.453489990 0.646180300 0.801690000
0.346252090 0.693650590 0.758973890
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
0.30167991 0.08781945 0.60820938
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34599589 0.34393652 0.53588339
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33203293 0.58861163 0.61826731
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34787150 0.83766688 0.53933936
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81515776 0.12138258 0.61665271
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84049344 0.35328130 0.53591107
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81866792 0.65413212 0.64926583
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84356975 0.85560574 0.54434600
0.96584151 0.38571380 0.65124747
0.54387240 0.21518464 0.64695180
0.56655492 0.51438727 0.69210008
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29657643 0.18560119 0.55139041
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36072392 0.43514973 0.59436289
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20025131 0.40749994 0.51292676
0.26830347 0.06955468 0.35602196
0.15128203 0.06849928 0.63744943
0.01497702 0.14399564 0.33585402
0.89681026 0.22959956 0.65874372
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38410844 0.68874307 0.56641951
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37740144 0.94549585 0.59083693
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18871383 0.85850303 0.51923894
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91748813 0.53354552 0.67995428
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78641862 0.20158244 0.55625357
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92726881 0.42718446 0.58563960
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70749099 0.43526060 0.51425858
0.75977405 0.09680554 0.35955799
0.66791620 0.09749379 0.64980039
0.50923003 0.18526082 0.33765173
0.39320446 0.15278137 0.66096566
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84600542 0.71776353 0.58464897
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88837601 0.97848699 0.59339562
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69467188 0.90523293 0.51901175
0.77718976 0.62133064 0.35950764
0.66993707 0.57840913 0.64405476
0.52115536 0.68075125 0.33394709
0.41878817 0.58647949 0.67897890
0.57353637 0.34601940 0.68783259
0.53815153 0.25836241 0.57864409
0.82622206 0.77437261 0.69792847
0.12201669 0.36659326 0.67404339
0.17804168 0.64408960 0.63310199
0.60783896 0.55599282 0.75775201
0.36516561 0.69298469 0.80007105
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
0.61614459 0.22301626 0.55635486
0.08075429 0.01141567 0.61963257
0.76696745 0.85404912 0.69432582
0.15120711 0.27067451 0.67650205
0.13539220 0.60897453 0.66776262
0.70211198 0.54129924 0.76976755
0.45348999 0.64618030 0.80169000
0.34625209 0.69365059 0.75897389
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.93966558 0.85574082 14.24893473
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37149467 3.35142751 12.55450458
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23543512 5.73562008 14.48456869
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38977121 8.16249413 12.63546994
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94315806 1.18279070 14.44674236
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.19003704 3.44248604 12.55515306
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97736219 6.37407270 15.21079210
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.22001359 8.33729612 12.75276390
9.41146874 3.75851870 15.25721733
5.29966670 2.09682799 15.15657975
5.52069244 5.01235416 16.21429920
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.88993564 1.80855739 12.91779808
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51500931 4.24023822 13.92454359
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95131285 3.97080982 12.01668400
2.61443487 0.67776306 8.34076855
1.47414051 0.66747890 14.93396126
0.14594088 1.40313959 7.86828051
8.73880615 2.23729158 15.43283707
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74287555 6.71133287 13.26989503
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.67752040 9.21321412 13.84193853
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83888795 8.36552825 12.16456373
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.94029793 5.19903828 15.92975129
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66311469 1.96428380 13.03173064
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.03560401 4.16262208 13.72017714
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89401860 4.24131857 12.04788545
7.40348147 0.94330416 8.42360953
6.50838919 0.95001069 15.22331560
4.96210037 1.80524071 7.91039668
3.83151008 1.48875056 15.48489197
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.24374753 6.99411752 13.69696898
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65662012 9.53469035 13.90188270
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76910509 8.82087934 12.15924120
7.57318572 6.05444458 8.42242995
6.52808119 5.63620365 15.08870882
5.07830460 6.63345802 7.82360556
4.08080594 5.71484382 15.90690040
5.58872192 3.37172376 16.11432181
5.24392072 2.51756600 13.55628857
8.05097214 7.54573451 16.35084486
1.18896967 3.57220204 15.79127285
1.73489510 6.27621517 14.83211083
5.92297733 5.41777196 17.75237161
3.55829056 6.75266457 18.74380854
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
6.00391005 2.17314180 13.03410363
0.78689564 0.11123794 14.51655357
7.47357626 8.32212792 16.26644313
1.47341047 2.63753904 15.84887355
1.31930492 5.93404269 15.64412898
6.84160381 5.27459301 18.03386784
4.41895158 6.29658762 18.78173678
3.37399117 6.75915332 17.78099742
--------------------------------------------------------------------------------------------------------
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 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. 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 1354
Maximum index for augmentation-charges 1354 (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) : 0.4232353E+04 (-0.2386404E+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 = 46007.81134642
-Hartree energ DENC = -76112.55723823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85375910
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00674912
eigenvalues EBANDS = -1935.80767537
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.35335921 eV
energy without entropy = 4232.36010833 energy(sigma->0) = 4232.35560891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4662994E+04 (-0.4560106E+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 = 46007.81134642
-Hartree energ DENC = -76112.55723823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85375910
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02460367
eigenvalues EBANDS = -6598.83336819
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.64098082 eV
energy without entropy = -430.66558449 energy(sigma->0) = -430.64918204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128707E+03 (-0.5106500E+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 = 46007.81134642
-Hartree energ DENC = -76112.55723823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85375910
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01205067
eigenvalues EBANDS = -7111.69149290
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.51165852 eV
energy without entropy = -943.52370920 energy(sigma->0) = -943.51567541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1220626E+02 (-0.1216187E+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 = 46007.81134642
-Hartree energ DENC = -76112.55723823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85375910
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01199323
eigenvalues EBANDS = -7123.89769556
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.71791863 eV
energy without entropy = -955.72991186 energy(sigma->0) = -955.72191637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3949991E+00 (-0.3944775E+00)
number of electron 559.9999879 magnetization
augmentation part 51.8853477 magnetization
Broyden mixing:
rms(total) = 0.81258E+01 rms(broyden)= 0.81202E+01
rms(prec ) = 0.84374E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.81134642
-Hartree energ DENC = -76112.55723823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85375910
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01197827
eigenvalues EBANDS = -7124.29267971
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.11291774 eV
energy without entropy = -956.12489601 energy(sigma->0) = -956.11691050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080544E+03 (-0.4708822E+02)
number of electron 559.9999894 magnetization
augmentation part 42.2425410 magnetization
Broyden mixing:
rms(total) = 0.37639E+01 rms(broyden)= 0.37616E+01
rms(prec ) = 0.37966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
1.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.81134642
-Hartree energ DENC = -77417.66305852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.82582803
PAW double counting = 45921.74349246 -45525.11083617
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5771.39406251
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.05852349 eV
energy without entropy = -848.07011930 energy(sigma->0) = -848.06238876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4664927E+00 (-0.1439785E+01)
number of electron 559.9999895 magnetization
augmentation part 41.5626373 magnetization
Broyden mixing:
rms(total) = 0.14623E+01 rms(broyden)= 0.14620E+01
rms(prec ) = 0.14903E+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 = 46007.81134642
-Hartree energ DENC = -77626.06774794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.98915909
PAW double counting = 65593.97329114 -65197.00974404
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5574.01710225
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.59203076 eV
energy without entropy = -847.60362660 energy(sigma->0) = -847.59589604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3379577E+00 (-0.9596504E-01)
number of electron 559.9999895 magnetization
augmentation part 41.7769398 magnetization
Broyden mixing:
rms(total) = 0.59241E+00 rms(broyden)= 0.59239E+00
rms(prec ) = 0.60970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
1.0865 1.0865 2.5009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.81134642
-Hartree energ DENC = -77723.27834162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96793000
PAW double counting = 75658.23521216 -75261.32453584
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.39445098
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.25407302 eV
energy without entropy = -847.26566887 energy(sigma->0) = -847.25793831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4657672E-01 (-0.4106639E-01)
number of electron 559.9999895 magnetization
augmentation part 41.7017267 magnetization
Broyden mixing:
rms(total) = 0.85595E-01 rms(broyden)= 0.85550E-01
rms(prec ) = 0.96193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
2.5219 1.0374 1.0374 1.4082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.81134642
-Hartree energ DENC = -77847.55923954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.88350676
PAW double counting = 83499.83286445 -83103.49721606
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5361.40752517
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20749631 eV
energy without entropy = -847.21909215 energy(sigma->0) = -847.21136159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.6397559E-02 (-0.7017049E-02)
number of electron 559.9999895 magnetization
augmentation part 41.6588965 magnetization
Broyden mixing:
rms(total) = 0.58853E-01 rms(broyden)= 0.58824E-01
rms(prec ) = 0.67140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3869
2.5553 1.6691 1.0270 1.0270 0.6563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.81134642
-Hartree energ DENC = -77870.78334620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43609850
PAW double counting = 83062.32316077 -82665.95075721
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5338.77916298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21389387 eV
energy without entropy = -847.22548971 energy(sigma->0) = -847.21775915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1503365E-03 (-0.6452472E-03)
number of electron 559.9999895 magnetization
augmentation part 41.6723057 magnetization
Broyden mixing:
rms(total) = 0.33065E-01 rms(broyden)= 0.33061E-01
rms(prec ) = 0.42001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4777
2.5013 2.2662 1.0307 1.0307 1.0188 1.0188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.81134642
-Hartree energ DENC = -77881.60781980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54047892
PAW double counting = 82848.44726060 -82451.99293944
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5328.14083707
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21374353 eV
energy without entropy = -847.22533938 energy(sigma->0) = -847.21760881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1513862E-02 (-0.7042901E-03)
number of electron 559.9999895 magnetization
augmentation part 41.6728892 magnetization
Broyden mixing:
rms(total) = 0.11696E-01 rms(broyden)= 0.11684E-01
rms(prec ) = 0.20780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5059
2.9619 2.5202 1.1486 1.1486 0.9034 0.9294 0.9294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.81134642
-Hartree energ DENC = -77898.68108513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68064599
PAW double counting = 82527.59065991 -82131.06931315
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5311.27627827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21525739 eV
energy without entropy = -847.22685324 energy(sigma->0) = -847.21912267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3420183E-02 (-0.4350876E-03)
number of electron 559.9999895 magnetization
augmentation part 41.6780616 magnetization
Broyden mixing:
rms(total) = 0.13472E-01 rms(broyden)= 0.13466E-01
rms(prec ) = 0.17595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
3.1329 2.5404 1.1479 1.1479 1.1471 1.1471 0.8849 0.8849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.81134642
-Hartree energ DENC = -77911.24005946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75081718
PAW double counting = 82433.46766175 -82036.89865514
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.83855516
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21867758 eV
energy without entropy = -847.23027342 energy(sigma->0) = -847.22254286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4021299E-02 (-0.2796010E-03)
number of electron 559.9999895 magnetization
augmentation part 41.6772260 magnetization
Broyden mixing:
rms(total) = 0.93638E-02 rms(broyden)= 0.93556E-02
rms(prec ) = 0.12244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6023
3.5077 2.4421 2.2300 1.1354 1.1354 0.8973 1.0327 1.0200 1.0200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.81134642
-Hartree energ DENC = -77918.49790009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77718136
PAW double counting = 82483.17038520 -82086.60177308
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5291.61070552
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22269888 eV
energy without entropy = -847.23429472 energy(sigma->0) = -847.22656416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4908786E-02 (-0.1219570E-03)
number of electron 559.9999895 magnetization
augmentation part 41.6752643 magnetization
Broyden mixing:
rms(total) = 0.35866E-02 rms(broyden)= 0.35803E-02
rms(prec ) = 0.53730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7160
4.8432 2.7776 2.4844 1.0794 1.0794 1.0864 1.0864 0.9217 0.9217 0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.81134642
-Hartree energ DENC = -77927.10230246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81074076
PAW double counting = 82582.05260914 -82185.49169063
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.03707774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22760766 eV
energy without entropy = -847.23920351 energy(sigma->0) = -847.23147294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2212779E-02 (-0.4066967E-04)
number of electron 559.9999895 magnetization
augmentation part 41.6739537 magnetization
Broyden mixing:
rms(total) = 0.36656E-02 rms(broyden)= 0.36642E-02
rms(prec ) = 0.43288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7144
5.3496 2.8267 2.4699 1.0212 1.0212 1.0213 1.0213 1.1992 1.1143 0.9640
0.8499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.81134642
-Hartree energ DENC = -77931.18877005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81558253
PAW double counting = 82596.98052614 -82200.42379139
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5278.95348092
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22982044 eV
energy without entropy = -847.24141629 energy(sigma->0) = -847.23368572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1047745E-02 (-0.1899743E-04)
number of electron 559.9999895 magnetization
augmentation part 41.6741146 magnetization
Broyden mixing:
rms(total) = 0.24893E-02 rms(broyden)= 0.24878E-02
rms(prec ) = 0.29598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7290
5.6624 2.8264 2.4555 1.3375 1.3375 1.2828 1.0547 1.0547 0.8758 0.8758
0.9921 0.9921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.81134642
-Hartree energ DENC = -77932.26414535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81076232
PAW double counting = 82581.53172806 -82184.97559542
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.87373105
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23086819 eV
energy without entropy = -847.24246403 energy(sigma->0) = -847.23473347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.7316542E-03 (-0.2750642E-05)
number of electron 559.9999895 magnetization
augmentation part 41.6743740 magnetization
Broyden mixing:
rms(total) = 0.13328E-02 rms(broyden)= 0.13325E-02
rms(prec ) = 0.17034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8730
6.9076 3.2406 2.5431 2.4711 0.9677 0.9677 1.1759 1.1759 0.8659 1.0422
1.0422 0.9741 0.9741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.81134642
-Hartree energ DENC = -77932.93813129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80742206
PAW double counting = 82570.77763344 -82174.22218053
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.19645678
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23159984 eV
energy without entropy = -847.24319569 energy(sigma->0) = -847.23546512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5532797E-03 (-0.4018680E-05)
number of electron 559.9999895 magnetization
augmentation part 41.6747221 magnetization
Broyden mixing:
rms(total) = 0.72029E-03 rms(broyden)= 0.71958E-03
rms(prec ) = 0.86650E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8620
7.0963 3.4195 2.6195 2.4783 1.2485 1.2485 0.9881 0.9881 1.0302 1.0302
0.8723 0.8723 1.0882 1.0882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.81134642
-Hartree energ DENC = -77933.64035209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80474579
PAW double counting = 82563.97456498 -82167.41985531
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.49136975
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23215312 eV
energy without entropy = -847.24374897 energy(sigma->0) = -847.23601840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.9600636E-04 (-0.3183786E-05)
number of electron 559.9999895 magnetization
augmentation part 41.6744401 magnetization
Broyden mixing:
rms(total) = 0.67945E-03 rms(broyden)= 0.67830E-03
rms(prec ) = 0.75443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8216
7.3538 3.5506 2.8049 2.4765 1.2584 1.2584 0.9834 0.9834 1.1264 1.1264
0.9133 0.9133 0.9585 0.8081 0.8081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.81134642
-Hartree energ DENC = -77933.77705698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80767816
PAW double counting = 82565.51575724 -82168.96085813
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.35788268
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23224913 eV
energy without entropy = -847.24384497 energy(sigma->0) = -847.23611441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3284833E-04 (-0.3393825E-06)
number of electron 559.9999895 magnetization
augmentation part 41.6745905 magnetization
Broyden mixing:
rms(total) = 0.58989E-03 rms(broyden)= 0.58985E-03
rms(prec ) = 0.63789E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8245
7.4013 3.7512 2.8184 2.4503 1.6403 1.2586 1.2586 1.0537 1.0537 0.8605
0.9023 0.9023 0.9752 0.9752 0.9448 0.9448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.81134642
-Hartree energ DENC = -77933.82531509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80732452
PAW double counting = 82564.86779945 -82168.31184384
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.31036027
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23228197 eV
energy without entropy = -847.24387782 energy(sigma->0) = -847.23614726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1968627E-04 (-0.2048575E-06)
number of electron 559.9999895 magnetization
augmentation part 41.6746199 magnetization
Broyden mixing:
rms(total) = 0.27389E-03 rms(broyden)= 0.27378E-03
rms(prec ) = 0.30888E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9059
7.8337 4.6884 2.9327 2.4975 2.2270 1.2476 1.2476 0.9910 0.9910 0.9695
0.9695 1.0112 1.0112 1.0244 1.0264 0.8654 0.8654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.81134642
-Hartree energ DENC = -77933.86672896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80793616
PAW double counting = 82567.05044419 -82170.49396262
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.27010368
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23230166 eV
energy without entropy = -847.24389751 energy(sigma->0) = -847.23616694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8368566E-05 (-0.1599744E-06)
number of electron 559.9999895 magnetization
augmentation part 41.6746199 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46007.81134642
-Hartree energ DENC = -77933.92907186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80853715
PAW double counting = 82567.55324308 -82170.99649190
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.20863975
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23231003 eV
energy without entropy = -847.24390588 energy(sigma->0) = -847.23617531
--------------------------------------------------------------------------------------------------------
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 -90.3134 2 -90.3002 3 -90.2510 4 -89.9480 5 -90.0531
6 -90.2173 7 -90.4186 8 -90.1681 9 -90.2369 10 -90.2044
11 -89.9187 12 -90.4419 13 -90.2039 14 -90.3701 15 -90.4619
16 -90.2814 17 -91.1961 18 -89.9648 19 -90.4064 20 -90.1888
21 -90.4762 22 -90.2421 23 -90.1674 24 -90.6443 25 -89.9420
26 -90.5937 27 -90.1820 28 -91.1886 29 -90.7748 30 -90.7181
31 -90.4906 32 -75.4330 33 -76.3320 34 -76.1496 35 -76.0032
36 -76.4486 37 -76.1226 38 -76.1396 39 -75.9562 40 -76.0574
41 -76.2413 42 -76.0647 43 -75.6986 44 -76.1980 45 -76.3140
46 -76.1989 47 -76.7601 48 -75.4626 49 -75.9561 50 -76.0982
51 -76.2088 52 -76.4125 53 -76.1892 54 -76.1575 55 -76.2227
56 -76.0439 57 -76.3595 58 -76.0437 59 -76.3599 60 -76.1121
61 -76.0634 62 -76.4856 63 -75.4655 64 -76.5239 65 -76.1319
66 -76.9468 67 -76.5047 68 -76.4360 69 -76.1131 70 -76.6025
71 -76.0673 72 -76.3698 73 -76.0526 74 -76.5522 75 -76.2758
76 -76.7983 77 -76.2927 78 -76.4060 79 -75.4928 80 -76.1118
81 -76.0840 82 -76.5071 83 -76.4853 84 -76.2478 85 -76.1577
86 -76.9627 87 -76.0419 88 -76.5326 89 -76.0341 90 -76.4941
91 -76.1763 92 -76.2855 93 -76.1867 94 -76.3177 95 -76.6226
96 -76.6130 97 -76.2839 98 -76.4001 99 -76.0620 100 -76.4471
101 -74.6811 102 -38.9208 103 -40.6575 104 -38.9562 105 -40.6051
106 -38.9389 107 -40.7107 108 -38.9680 109 -40.6877 110 -40.4987
111 -40.3176 112 -40.5525 113 -40.2933 114 -40.1733 115 -40.6860
116 -38.6025 117 -38.6588
E-fermi : -1.1931 XC(G=0): -6.1497 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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254 -3.2132 2.00000
255 -3.1975 2.00000
256 -3.1681 2.00000
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258 -3.1293 2.00000
259 -3.0993 2.00000
260 -3.0779 2.00000
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262 -3.0527 2.00000
263 -3.0285 2.00000
264 -3.0049 2.00000
265 -2.9941 2.00000
266 -2.9850 2.00000
267 -2.9659 2.00000
268 -2.9474 2.00000
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270 -2.8408 2.00000
271 -2.8050 2.00000
272 -2.7488 2.00000
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274 -2.6897 2.00000
275 -2.6526 2.00000
276 -2.5566 2.00000
277 -2.4979 2.00000
278 -2.4507 2.00000
279 -2.4202 2.00000
280 -1.3614 1.99989
281 2.5568 -0.00000
282 3.1388 -0.00000
283 3.6290 -0.00000
284 4.0272 -0.00000
285 4.3838 0.00000
286 4.4669 0.00000
287 4.4970 0.00000
288 4.5708 0.00000
289 4.6210 0.00000
290 4.8061 0.00000
291 4.8408 0.00000
292 5.1105 0.00000
293 5.1608 0.00000
294 5.1920 0.00000
295 5.2399 0.00000
296 5.2886 0.00000
297 5.3715 0.00000
298 5.3774 0.00000
299 5.4507 0.00000
300 5.4879 0.00000
301 5.5888 0.00000
302 5.6405 0.00000
303 5.7137 0.00000
304 5.7187 0.00000
305 5.8521 0.00000
306 5.9103 0.00000
307 5.9938 0.00000
308 6.0387 0.00000
309 6.0900 0.00000
310 6.1236 0.00000
311 6.1897 0.00000
312 6.2219 0.00000
313 6.2537 0.00000
314 6.2727 0.00000
315 6.3393 0.00000
316 6.3482 0.00000
317 6.3639 0.00000
318 6.4099 0.00000
319 6.4551 0.00000
320 6.5112 0.00000
321 6.5477 0.00000
322 6.5565 0.00000
323 6.5882 0.00000
324 6.5919 0.00000
325 6.6316 0.00000
326 6.6551 0.00000
327 6.6647 0.00000
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332 6.8431 0.00000
333 6.8584 0.00000
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335 6.8796 0.00000
336 6.9263 0.00000
337 6.9903 0.00000
338 6.9961 0.00000
339 7.0322 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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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
19.211 26.808 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.808 37.414 -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 57688.45539 57609.22539-69290.05797 -100.77314 447.56379 -171.04863
Hartree 67621.62775 67311.61561-56999.19495 -6.53946 470.57894 -113.66224
E(xc) -2610.99754 -2609.49520 -2611.08885 0.54419 -0.15440 -0.33297
Local ************************118387.34000 109.30355 -937.43840 256.09564
n-local -799.84154 -795.18972 -780.66412 -10.97983 -3.96405 -0.30796
augment 335.33934 332.14455 329.57495 1.12845 1.56507 1.84815
Kinetic 10531.83815 10479.33402 10439.28076 14.97383 23.45009 26.24689
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4541301 -24.6848013 -41.2129841 7.6575933 1.6010388 -1.1611278
in kB -12.5711912 -17.7790217 -29.6833071 5.5153175 1.1531348 -0.8362926
external PRESSURE = -20.0111733 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
-----------------------------------------------------------------------------------------------
0.492E+01 0.112E+02 0.736E+02 -.444E+01 -.104E+02 -.736E+02 -.458E+00 -.763E+00 -.314E-01 -.259E-04 -.117E-03 -.231E-03
0.232E+01 0.784E+01 0.231E+03 -.249E+01 -.764E+01 -.231E+03 0.765E-01 -.258E+00 -.306E+00 -.125E-04 -.541E-04 0.179E-03
0.445E+02 0.565E+02 -.460E+03 -.446E+02 -.576E+02 0.459E+03 0.402E-01 0.106E+01 0.381E+00 0.658E-05 -.298E-03 0.421E-03
0.248E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.510E+03 0.320E+00 -.270E+01 0.146E+01 0.940E-04 -.460E-04 0.167E-03
0.188E+02 0.388E+00 -.771E+02 -.159E+02 0.107E+01 0.777E+02 -.295E+01 -.915E+00 -.121E+01 -.983E-04 -.795E-04 -.464E-03
0.814E+01 0.290E+00 0.375E+03 -.796E+01 -.104E+00 -.376E+03 -.188E+00 -.171E+00 0.290E+00 -.696E-04 -.385E-04 0.379E-03
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0.902E+02 -.464E+02 0.892E+03 -.116E+03 0.420E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.260E-03 -.323E-03 0.119E-03
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0.681E+02 -.483E+02 0.909E+03 -.895E+02 0.416E+02 -.934E+03 0.214E+02 0.666E+01 0.249E+02 0.285E-04 -.257E-03 -.900E-04
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-.145E+02 -.494E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.177E-04 -.158E-05 -.165E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.271E-05 -.651E-04 -.162E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.144E-04 0.809E-05 0.137E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.689E-05 0.705E-04 -.109E-03
-.357E+02 0.361E+02 -.268E+02 0.417E+02 -.387E+02 0.225E+02 -.592E+01 0.266E+01 0.430E+01 -.213E-04 -.471E-04 0.236E-04
0.453E+02 0.545E+02 -.977E+02 -.512E+02 -.591E+02 0.944E+02 0.582E+01 0.462E+01 0.327E+01 -.135E-04 -.112E-03 0.752E-04
0.460E+02 -.772E+02 -.146E+03 -.508E+02 0.839E+02 0.146E+03 0.486E+01 -.673E+01 0.454E+00 -.895E-04 -.752E-05 0.137E-03
-.257E+02 0.752E+02 -.164E+03 0.282E+02 -.830E+02 0.165E+03 -.255E+01 0.774E+01 -.597E+00 0.477E-04 -.601E-04 0.275E-03
0.311E+02 -.114E-01 -.205E+03 -.347E+02 -.274E+01 0.212E+03 0.371E+01 0.277E+01 -.686E+01 0.446E-05 0.543E-04 0.372E-03
-.865E+02 0.113E+02 -.168E+03 0.943E+02 -.124E+02 0.170E+03 -.782E+01 0.110E+01 -.265E+01 -.478E-04 0.755E-04 0.124E-03
-.563E+02 0.226E+02 -.122E+03 0.637E+02 -.265E+02 0.123E+03 -.730E+01 0.384E+01 -.522E+00 -.170E-03 0.861E-04 0.115E-03
0.343E+02 -.232E+02 -.546E+02 -.360E+02 0.234E+02 0.470E+02 0.169E+01 -.146E+00 0.787E+01 -.663E-04 0.674E-04 0.281E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.188E+02 0.100E+03 0.185E-12 -.888E-12 0.274E-11 0.140E+03 0.188E+02 -.100E+03 -.575E-03 0.847E-03 0.260E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.021796 0.095127 0.058238
3.65212 1.18156 7.18930 -0.085161 -0.053549 -0.086206
2.93967 0.85574 14.24893 -0.000300 -0.008116 -0.007696
0.98910 3.84707 3.50002 -0.006488 -0.017432 -0.035825
0.92085 3.69558 10.83033 -0.067101 0.541246 -0.607908
3.43530 3.58730 5.34971 -0.010554 0.014040 -0.086515
3.37149 3.35143 12.55450 -0.005672 0.011973 0.025582
1.26609 6.12413 8.94221 -0.114452 -0.222304 0.243196
3.70954 6.05660 7.17783 -0.034561 0.002305 0.037293
3.23544 5.73562 14.48457 -0.028943 -0.002898 -0.042371
1.11662 8.70475 3.42756 0.001311 -0.009616 -0.043805
0.87078 8.50959 10.85368 0.416725 -0.283246 -0.037310
3.51474 8.46827 5.34655 -0.020695 -0.033055 -0.095513
3.38977 8.16249 12.63547 -0.012214 -0.013716 0.010081
6.09869 1.66134 9.05363 0.036573 -0.040210 -0.235130
8.48284 0.93746 7.21389 0.066954 -0.037738 -0.120807
7.94316 1.18279 14.44674 -0.004213 -0.003607 -0.006950
5.82459 3.56938 3.47336 0.044073 -0.007439 -0.016188
5.85726 4.11193 10.79327 -0.244078 0.867852 -0.173018
8.26296 3.36034 5.36980 0.009657 0.069238 -0.090716
8.19004 3.44249 12.55515 -0.005953 0.007725 -0.010575
6.17059 6.58832 9.01652 -0.059611 -0.084659 0.101589
8.54518 5.86533 7.14066 0.077479 0.016143 0.014123
7.97736 6.37407 15.21079 0.002385 -0.002142 -0.011405
5.89578 8.44666 3.45139 0.049507 -0.008971 0.000397
5.76001 8.98597 10.84576 0.412566 -0.655155 0.577164
8.36136 8.25931 5.29831 0.011295 0.002258 -0.110148
8.22001 8.33730 12.75276 -0.004921 -0.018186 0.002502
9.41147 3.75852 15.25722 0.006180 0.008986 0.004075
5.29967 2.09683 15.15658 -0.010218 0.006204 -0.015258
5.52069 5.01235 16.21430 0.117147 -0.007615 0.056453
0.70693 0.14143 2.41478 -0.016813 -0.014993 0.022781
0.80354 0.27316 10.26625 -0.095796 -0.027274 0.008775
2.94701 2.33916 6.28181 0.005633 0.006145 0.038149
2.88994 1.80856 12.91780 -0.015944 -0.002661 -0.003428
1.51405 2.61122 2.51433 0.000762 0.037659 0.012001
1.53129 2.68814 9.71572 -0.027865 -0.181855 -0.068595
4.08418 4.76374 6.26957 0.021590 -0.069103 -0.006131
3.51501 4.24024 13.92454 0.019843 -0.030686 -0.008970
4.54227 3.00340 4.30632 0.032531 -0.020756 0.012464
4.37915 3.64663 11.25426 -0.460258 -0.663782 1.095967
2.17960 4.23687 4.54798 -0.037272 0.019575 0.021492
1.95131 3.97081 12.01668 0.010660 0.005739 0.002954
2.61443 0.67776 8.34077 0.024756 -0.005717 -0.010127
1.47414 0.66748 14.93396 0.003913 0.001630 0.011232
0.14594 1.40314 7.86828 -0.033741 0.024233 -0.016210
8.73881 2.23729 15.43284 0.016356 -0.005065 0.002508
0.50429 5.06347 2.56386 -0.008638 -0.017728 0.024181
0.70026 5.12930 10.09721 -0.305509 0.182939 -0.508563
3.01379 7.22496 6.27768 -0.012016 0.051369 -0.007978
3.74288 6.71133 13.26990 -0.019941 0.010346 -0.029897
1.62502 7.42434 2.49227 0.003446 0.007064 0.024817
1.41301 7.57706 9.64875 -0.049323 0.133610 -0.005298
4.11910 9.66193 6.27926 0.021212 -0.022117 0.027678
3.67752 9.21321 13.84194 -0.003063 0.015548 0.003849
4.65353 7.88023 4.34164 0.015578 0.004685 0.032719
4.29534 8.47306 11.32413 0.165101 -0.057778 -0.002655
2.28489 9.10392 4.49575 -0.011333 0.025991 0.035774
1.83889 8.36553 12.16456 -0.009064 0.031589 0.000902
2.70938 5.61923 8.39061 0.073144 0.018008 -0.073707
0.28934 6.25201 7.65414 -0.020408 0.063685 -0.086787
8.94030 5.19904 15.92975 -0.016577 -0.004028 0.003162
5.44646 9.61874 2.44216 0.012583 -0.010814 0.014807
5.61774 0.77526 10.33697 0.067824 -0.057140 0.260258
7.97477 1.89250 6.00260 -0.025443 0.022739 0.043298
7.66311 1.96428 13.03173 -0.002439 -0.002177 0.002275
6.34807 2.30089 2.53032 -0.009240 0.026394 0.007437
6.42912 3.15709 9.60395 0.086693 -0.052593 0.208206
8.57548 4.32833 6.63677 -0.011455 -0.088863 -0.032415
9.03560 4.16262 13.72018 0.005731 -0.002468 -0.000577
9.51132 3.20221 4.34874 0.052145 -0.032690 0.004832
9.23204 3.17467 11.40587 1.104625 -0.329877 -1.755443
6.98899 3.94268 4.55149 -0.044331 0.012692 0.015384
6.89402 4.24132 12.04789 0.000553 -0.007223 -0.004467
7.40348 0.94330 8.42361 -0.098520 0.025847 0.087534
6.50839 0.95001 15.22332 -0.010472 0.011987 0.000500
4.96210 1.80524 7.91040 0.078824 0.018203 0.097788
3.83151 1.48875 15.48489 0.007400 0.007168 -0.007459
5.40975 4.75821 2.47045 -0.007716 -0.002498 -0.007625
5.73783 5.63544 10.25661 -0.197812 0.060179 -0.332204
8.05979 6.77225 5.88408 -0.032986 0.041263 0.007833
8.24375 6.99412 13.69697 0.006776 -0.001769 0.012890
6.38818 7.16377 2.51243 0.009258 0.017970 0.014582
6.32809 8.08806 9.62085 -0.015601 0.131434 -0.042994
8.67768 9.19784 6.59030 0.012523 -0.019830 0.023596
8.65662 9.53469 13.90188 -0.000312 0.010831 0.000953
9.60864 8.12604 4.27782 0.060439 -0.026294 0.024119
9.13650 8.06737 11.37972 -0.626396 0.494414 1.538676
7.09137 8.85605 4.48321 -0.050646 0.037188 0.003620
6.76911 8.82088 12.15924 0.005802 0.002294 0.005167
7.57319 6.05444 8.42243 -0.026343 -0.004993 0.000262
6.52808 5.63620 15.08871 -0.035071 -0.001952 -0.003946
5.07830 6.63346 7.82361 0.013475 0.023251 -0.041851
4.08081 5.71484 15.90690 -0.045105 0.042068 -0.014782
5.58872 3.37172 16.11432 -0.004348 0.020690 -0.019794
5.24392 2.51757 13.55629 -0.003103 -0.020956 0.003901
8.05097 7.54573 16.35084 -0.008406 -0.010317 -0.005341
1.18897 3.57220 15.79127 -0.000941 -0.002120 0.003083
1.73490 6.27622 14.83211 -0.005480 -0.030904 0.003094
5.92298 5.41777 17.75237 -0.033299 0.001850 -0.047550
3.55829 6.75266 18.74381 -0.221593 0.105571 -0.189174
1.01464 1.08523 2.51103 0.003121 -0.016196 -0.013606
1.95568 2.89529 1.69761 0.007385 -0.015219 -0.005453
0.94436 5.95778 2.56480 0.010841 0.012326 -0.012075
2.05618 7.67303 1.65822 0.000119 -0.016208 0.000744
5.78160 0.81113 2.52924 0.002281 -0.015313 -0.027737
6.72430 2.56641 1.67514 0.000365 -0.011938 0.003931
5.78424 5.68039 2.53562 0.013013 0.019865 -0.010826
6.77779 7.41649 1.65929 0.004042 -0.018337 0.004774
6.00391 2.17314 13.03410 -0.006847 -0.002079 -0.012723
0.78690 0.11124 14.51655 0.007846 0.001223 -0.001563
7.47358 8.32213 16.26644 -0.008817 -0.014134 -0.012493
1.47341 2.63754 15.84887 0.008651 -0.001883 0.003203
1.31930 5.93404 15.64413 0.030452 0.012867 0.024411
6.84160 5.27459 18.03387 -0.023065 0.016344 0.021618
4.41895 6.29659 18.78174 0.082836 -0.017750 -0.002176
3.37399 6.75915 17.78100 0.030704 0.008168 0.311091
-----------------------------------------------------------------------------------
total drift: 0.069081 0.022237 0.000740
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2323100290 eV
energy without entropy= -847.2439058758 energy(sigma->0) = -847.23617531
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.530 2.152
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 0.971 0.493 2.089
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.114
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.117
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.478 2.051
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 1.032 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 0.468 2.031
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 0.902 0.441 1.944
29 0.624 0.960 0.478 2.061
30 0.627 0.973 0.490 2.090
31 0.625 0.971 0.491 2.087
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 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.962 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 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.236
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 4.229
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 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.219
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.975 0.005 4.209
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 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.206
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.983 0.006 4.230
93 1.231 3.007 0.005 4.242
94 1.239 2.974 0.006 4.219
95 1.233 2.988 0.005 4.225
96 1.243 2.986 0.010 4.239
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.244 2.960 0.011 4.214
100 1.240 2.964 0.010 4.214
101 1.250 2.932 0.015 4.197
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 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 0.155 0.006 0.000 0.162
117 0.155 0.005 0.000 0.161
--------------------------------------------------
tot 108.13 239.33 16.13 363.59
total amount of memory used by VASP MPI-rank0 426158. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12092. 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): 1050.946
User time (sec): 865.378
System time (sec): 185.568
Elapsed time (sec): 1053.129
Maximum memory used (kb): 939720.
Average memory used (kb): N/A
Minor page faults: 289312
Major page faults: 0
Voluntary context switches: 22887