iterations/neb0_image01_iter72_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 22:58:29
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 1.66
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 0.819 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 0.566 0.514 0.692- 94 1.63 92 1.63 100 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 0.377 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- 17 1.64 21 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 0.846 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 1.66
95 0.573 0.346 0.688- 30 1.62 31 1.64
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
0.301709490 0.087793140 0.608216690
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345991470 0.343958440 0.535894330
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331949170 0.588651570 0.618290460
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347902320 0.837663970 0.539339360
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.815153400 0.121356670 0.616649100
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840482570 0.353269690 0.535907840
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818626360 0.654188330 0.649291310
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843549490 0.855572780 0.544351750
0.965810540 0.385727130 0.651253290
0.543857000 0.215202450 0.646981930
0.566440890 0.514396990 0.692143480
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.296641310 0.185586090 0.551409050
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360706040 0.435164780 0.594365490
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200251150 0.407470360 0.512928040
0.268303470 0.069554680 0.356021960
0.151302410 0.068484520 0.637452340
0.014977020 0.143995640 0.335854020
0.896809750 0.229590680 0.658741780
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.384099730 0.688747130 0.566414930
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377429810 0.945496420 0.590850080
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188713720 0.858525340 0.519230890
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917496400 0.533566580 0.679945530
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786404990 0.201539450 0.556255420
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.927221370 0.427170200 0.585643340
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707493430 0.435257000 0.514262990
0.759774050 0.096805540 0.359557990
0.667896590 0.097524800 0.649812970
0.509230030 0.185260820 0.337651730
0.393230920 0.152763840 0.660978790
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.845912230 0.717741110 0.584663100
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.888339300 0.978471380 0.593407120
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694677120 0.905236750 0.519012880
0.777189760 0.621330640 0.359507640
0.669854960 0.578462210 0.644130480
0.521155360 0.680751250 0.333947090
0.418756620 0.586474520 0.679005360
0.573461610 0.346042040 0.687884200
0.538194200 0.258461730 0.578677970
0.826271160 0.774445910 0.697924180
0.121983300 0.366611210 0.674051990
0.177950440 0.644093290 0.633053000
0.607931300 0.555790880 0.757823210
0.365160140 0.692977710 0.799996090
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
0.616143060 0.223030440 0.556383990
0.080765470 0.011400010 0.619637150
0.766975860 0.854082300 0.694334670
0.151183840 0.270694070 0.676509120
0.135194570 0.608954390 0.667682400
0.702298550 0.541191690 0.769779500
0.453211060 0.646186540 0.801625400
0.346193400 0.693718810 0.758955850
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
0.30170949 0.08779314 0.60821669
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34599147 0.34395844 0.53589433
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33194917 0.58865157 0.61829046
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34790232 0.83766397 0.53933936
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81515340 0.12135667 0.61664910
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84048257 0.35326969 0.53590784
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81862636 0.65418833 0.64929131
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84354949 0.85557278 0.54435175
0.96581054 0.38572713 0.65125329
0.54385700 0.21520245 0.64698193
0.56644089 0.51439699 0.69214348
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29664131 0.18558609 0.55140905
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36070604 0.43516478 0.59436549
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20025115 0.40747036 0.51292804
0.26830347 0.06955468 0.35602196
0.15130241 0.06848452 0.63745234
0.01497702 0.14399564 0.33585402
0.89680975 0.22959068 0.65874178
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38409973 0.68874713 0.56641493
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37742981 0.94549642 0.59085008
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18871372 0.85852534 0.51923089
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91749640 0.53356658 0.67994553
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78640499 0.20153945 0.55625542
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92722137 0.42717020 0.58564334
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70749343 0.43525700 0.51426299
0.75977405 0.09680554 0.35955799
0.66789659 0.09752480 0.64981297
0.50923003 0.18526082 0.33765173
0.39323092 0.15276384 0.66097879
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84591223 0.71774111 0.58466310
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88833930 0.97847138 0.59340712
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69467712 0.90523675 0.51901288
0.77718976 0.62133064 0.35950764
0.66985496 0.57846221 0.64413048
0.52115536 0.68075125 0.33394709
0.41875662 0.58647452 0.67900536
0.57346161 0.34604204 0.68788420
0.53819420 0.25846173 0.57867797
0.82627116 0.77444591 0.69792418
0.12198330 0.36661121 0.67405199
0.17795044 0.64409329 0.63305300
0.60793130 0.55579088 0.75782321
0.36516014 0.69297771 0.79999609
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
0.61614306 0.22303044 0.55638399
0.08076547 0.01140001 0.61963715
0.76697586 0.85408230 0.69433467
0.15118384 0.27069407 0.67650912
0.13519457 0.60895439 0.66768240
0.70229855 0.54119169 0.76977950
0.45321106 0.64618654 0.80162540
0.34619340 0.69371881 0.75895585
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.93995382 0.85548445 14.24910598
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37145160 3.35164111 12.55476088
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23461894 5.73600927 14.48511104
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.39007153 8.16246578 12.63546994
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94311558 1.18253823 14.44665779
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18993112 3.44237291 12.55507739
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97695721 6.37462043 15.21138904
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21981617 8.33697495 12.75289861
9.41116696 3.75864859 15.25735368
5.29951664 2.09700154 15.15728562
5.51958129 5.01244888 16.21531596
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89056785 1.80841025 12.91823477
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51483508 4.24038487 13.92460450
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95131129 3.97052158 12.01671398
2.61443487 0.67776306 8.34076855
1.47433910 0.66733508 14.93402944
0.14594088 1.40313959 7.86828051
8.73880118 2.23720505 15.43279162
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74279068 6.71137243 13.26978773
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.67779685 9.21321968 13.84224660
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83888688 8.36574564 12.16437514
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.94037852 5.19924350 15.92954629
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66298187 1.96386489 13.03177398
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.03514174 4.16248312 13.72026476
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89404238 4.24128349 12.04798877
7.40348147 0.94330416 8.42360953
6.50819810 0.95031286 15.22361032
4.96210037 1.80524071 7.91039668
3.83176792 1.48857974 15.48519958
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.24283946 6.99389905 13.69730001
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65626241 9.53453824 13.90215212
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76915615 8.82091657 12.15926767
7.57318572 6.05444458 8.42242995
6.52728108 5.63672088 15.09048276
5.07830460 6.63345802 7.82360556
4.08049851 5.71479539 15.90752029
5.58799344 3.37194437 16.11553091
5.24433651 2.51853380 13.55708230
8.05145059 7.54644877 16.35074435
1.18864431 3.57237695 15.79147433
1.73400603 6.27625113 14.83096311
5.92387713 5.41580419 17.75403966
3.55823726 6.75259656 18.74205240
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
6.00389514 2.17327998 13.03478607
0.78700458 0.11108535 14.51666087
7.47365821 8.32245124 16.26665046
1.47318372 2.63772964 15.84903918
1.31737915 5.93384644 15.64224961
6.84342181 5.27354501 18.03414780
4.41623360 6.29664843 18.78022335
3.37341927 6.75981807 17.78057479
--------------------------------------------------------------------------------------------------------
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 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. 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 1355
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) : 0.4232373E+04 (-0.2386413E+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 = 46002.51995208
-Hartree energ DENC = -76107.13500219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85702878
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00688740
eigenvalues EBANDS = -1935.92212885
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.37287882 eV
energy without entropy = 4232.37976622 energy(sigma->0) = 4232.37517462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663030E+04 (-0.4560118E+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 = 46002.51995208
-Hartree energ DENC = -76107.13500219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85702878
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02439264
eigenvalues EBANDS = -6598.98342783
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.65714012 eV
energy without entropy = -430.68153276 energy(sigma->0) = -430.66527100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128638E+03 (-0.5106442E+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 = 46002.51995208
-Hartree energ DENC = -76107.13500219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85702878
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01224161
eigenvalues EBANDS = -7111.83511085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.52097417 eV
energy without entropy = -943.53321577 energy(sigma->0) = -943.52505470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1220556E+02 (-0.1216117E+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 = 46002.51995208
-Hartree energ DENC = -76107.13500219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85702878
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01216643
eigenvalues EBANDS = -7124.04059733
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.72653583 eV
energy without entropy = -955.73870226 energy(sigma->0) = -955.73059130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3949929E+00 (-0.3944710E+00)
number of electron 559.9999884 magnetization
augmentation part 51.8864689 magnetization
Broyden mixing:
rms(total) = 0.81260E+01 rms(broyden)= 0.81204E+01
rms(prec ) = 0.84376E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.51995208
-Hartree energ DENC = -76107.13500219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.85702878
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01214568
eigenvalues EBANDS = -7124.43556952
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.12152877 eV
energy without entropy = -956.13367444 energy(sigma->0) = -956.12557733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080628E+03 (-0.4709091E+02)
number of electron 559.9999899 magnetization
augmentation part 42.2436980 magnetization
Broyden mixing:
rms(total) = 0.37641E+01 rms(broyden)= 0.37618E+01
rms(prec ) = 0.37968E+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 = 46002.51995208
-Hartree energ DENC = -77412.32650150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.83270464
PAW double counting = 45921.83629309 -45525.20514871
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5771.44481616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.05874975 eV
energy without entropy = -848.07034557 energy(sigma->0) = -848.06261502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4675163E+00 (-0.1439365E+01)
number of electron 559.9999900 magnetization
augmentation part 41.5634968 magnetization
Broyden mixing:
rms(total) = 0.14620E+01 rms(broyden)= 0.14618E+01
rms(prec ) = 0.14900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
1.2793 1.2793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.51995208
-Hartree energ DENC = -77620.74601753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.99779914
PAW double counting = 65595.18465010 -65198.22344988
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5574.05293415
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.59123341 eV
energy without entropy = -847.60282925 energy(sigma->0) = -847.59509869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3380315E+00 (-0.9570983E-01)
number of electron 559.9999900 magnetization
augmentation part 41.7778450 magnetization
Broyden mixing:
rms(total) = 0.59266E+00 rms(broyden)= 0.59264E+00
rms(prec ) = 0.60994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5584
1.0865 1.0865 2.5021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.51995208
-Hartree energ DENC = -77717.95089477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.97701359
PAW double counting = 75654.91383004 -75258.00556056
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.43630916
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.25320195 eV
energy without entropy = -847.26479779 energy(sigma->0) = -847.25706723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4640127E-01 (-0.4111138E-01)
number of electron 559.9999900 magnetization
augmentation part 41.7027340 magnetization
Broyden mixing:
rms(total) = 0.85654E-01 rms(broyden)= 0.85610E-01
rms(prec ) = 0.96224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5020
2.5213 1.0377 1.0377 1.4111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.51995208
-Hartree energ DENC = -77842.29969448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.89613740
PAW double counting = 83504.79515424 -83108.46261768
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5361.38449907
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20680068 eV
energy without entropy = -847.21839653 energy(sigma->0) = -847.21066596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.6423142E-02 (-0.7012988E-02)
number of electron 559.9999900 magnetization
augmentation part 41.6597430 magnetization
Broyden mixing:
rms(total) = 0.58770E-01 rms(broyden)= 0.58741E-01
rms(prec ) = 0.67052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3874
2.5549 1.6724 1.0274 1.0274 0.6550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.51995208
-Hartree energ DENC = -77865.48852755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44598550
PAW double counting = 83059.50604445 -82663.13648981
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5338.78895533
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21322382 eV
energy without entropy = -847.22481967 energy(sigma->0) = -847.21708911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1583250E-03 (-0.6438604E-03)
number of electron 559.9999900 magnetization
augmentation part 41.6731837 magnetization
Broyden mixing:
rms(total) = 0.33035E-01 rms(broyden)= 0.33032E-01
rms(prec ) = 0.41963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4780
2.5004 2.2666 1.0304 1.0304 1.0200 1.0200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.51995208
-Hartree energ DENC = -77876.30673234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55055723
PAW double counting = 82846.86388872 -82450.41239661
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5328.15710142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21306550 eV
energy without entropy = -847.22466134 energy(sigma->0) = -847.21693078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1520531E-02 (-0.7069106E-03)
number of electron 559.9999900 magnetization
augmentation part 41.6738456 magnetization
Broyden mixing:
rms(total) = 0.11699E-01 rms(broyden)= 0.11687E-01
rms(prec ) = 0.20767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5060
2.9620 2.5198 1.1482 1.1482 0.9016 0.9309 0.9309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.51995208
-Hartree energ DENC = -77893.35643702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69012528
PAW double counting = 82527.28069470 -82130.76222970
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5311.31545820
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21458603 eV
energy without entropy = -847.22618188 energy(sigma->0) = -847.21845131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3417423E-02 (-0.4338449E-03)
number of electron 559.9999900 magnetization
augmentation part 41.6789955 magnetization
Broyden mixing:
rms(total) = 0.13454E-01 rms(broyden)= 0.13448E-01
rms(prec ) = 0.17578E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
3.1330 2.5404 1.1493 1.1493 1.1461 1.1461 0.8842 0.8842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.51995208
-Hartree energ DENC = -77905.89737974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76058098
PAW double counting = 82433.55522339 -82036.98915902
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.89598797
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21800345 eV
energy without entropy = -847.22959930 energy(sigma->0) = -847.22186874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4004275E-02 (-0.2782503E-03)
number of electron 559.9999900 magnetization
augmentation part 41.6781683 magnetization
Broyden mixing:
rms(total) = 0.93700E-02 rms(broyden)= 0.93618E-02
rms(prec ) = 0.12253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6016
3.5062 2.4441 2.2269 1.1336 1.1336 0.8957 1.0323 1.0208 1.0208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.51995208
-Hartree energ DENC = -77913.13080232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78684908
PAW double counting = 82482.74549748 -82086.17968271
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5291.69258818
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22200773 eV
energy without entropy = -847.23360357 energy(sigma->0) = -847.22587301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4897791E-02 (-0.1209011E-03)
number of electron 559.9999900 magnetization
augmentation part 41.6762313 magnetization
Broyden mixing:
rms(total) = 0.35588E-02 rms(broyden)= 0.35526E-02
rms(prec ) = 0.53627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7164
4.8466 2.7787 2.4850 1.0796 1.0796 1.0861 1.0861 0.9216 0.9216 0.8787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.51995208
-Hartree energ DENC = -77921.71674164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82016901
PAW double counting = 82581.59706160 -82185.03893077
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.13718264
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22690552 eV
energy without entropy = -847.23850137 energy(sigma->0) = -847.23077080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2231142E-02 (-0.4116820E-04)
number of electron 559.9999900 magnetization
augmentation part 41.6749101 magnetization
Broyden mixing:
rms(total) = 0.36692E-02 rms(broyden)= 0.36678E-02
rms(prec ) = 0.43307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7146
5.3531 2.8278 2.4695 1.0215 1.0215 1.2068 1.0204 1.0204 1.1093 0.9616
0.8486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.51995208
-Hartree energ DENC = -77925.84376882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82521755
PAW double counting = 82596.99649756 -82200.44258043
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.01322145
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22913666 eV
energy without entropy = -847.24073251 energy(sigma->0) = -847.23300194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1047658E-02 (-0.1902708E-04)
number of electron 559.9999900 magnetization
augmentation part 41.6750614 magnetization
Broyden mixing:
rms(total) = 0.24819E-02 rms(broyden)= 0.24803E-02
rms(prec ) = 0.29523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7279
5.6604 2.8274 2.4564 1.3347 1.3347 1.2762 1.0547 1.0547 0.8750 0.8750
0.9930 0.9930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.51995208
-Hartree energ DENC = -77926.91649463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82034801
PAW double counting = 82581.23849849 -82184.68518072
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.93607439
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23018432 eV
energy without entropy = -847.24178017 energy(sigma->0) = -847.23404960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.7257616E-03 (-0.2759791E-05)
number of electron 559.9999900 magnetization
augmentation part 41.6753230 magnetization
Broyden mixing:
rms(total) = 0.13323E-02 rms(broyden)= 0.13321E-02
rms(prec ) = 0.17038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8727
6.9080 3.2397 2.5426 2.4715 0.9682 0.9682 1.1758 1.1758 0.8643 1.0431
1.0431 0.9728 0.9728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.51995208
-Hartree energ DENC = -77927.58620417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81705471
PAW double counting = 82570.66022340 -82174.10758637
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.26311656
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23091008 eV
energy without entropy = -847.24250593 energy(sigma->0) = -847.23477536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5560647E-03 (-0.4017599E-05)
number of electron 559.9999900 magnetization
augmentation part 41.6756687 magnetization
Broyden mixing:
rms(total) = 0.72296E-03 rms(broyden)= 0.72225E-03
rms(prec ) = 0.86878E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8617
7.0961 3.4210 2.6172 2.4784 1.2464 1.2464 0.9881 0.9881 1.0311 1.0311
0.8717 0.8717 1.0887 1.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.51995208
-Hartree energ DENC = -77928.28988987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81435468
PAW double counting = 82563.71531070 -82167.16343360
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.55652697
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23146615 eV
energy without entropy = -847.24306199 energy(sigma->0) = -847.23533143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.9534063E-04 (-0.3187196E-05)
number of electron 559.9999900 magnetization
augmentation part 41.6753947 magnetization
Broyden mixing:
rms(total) = 0.67451E-03 rms(broyden)= 0.67335E-03
rms(prec ) = 0.74983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8212
7.3538 3.5555 2.8031 2.4767 1.2584 1.2584 0.9836 0.9836 1.1262 1.1262
0.9190 0.9190 0.9560 0.7990 0.7990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.51995208
-Hartree energ DENC = -77928.42672808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81725547
PAW double counting = 82565.27986189 -82168.72780157
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.42286812
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23156149 eV
energy without entropy = -847.24315733 energy(sigma->0) = -847.23542677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3313716E-04 (-0.3366802E-06)
number of electron 559.9999900 magnetization
augmentation part 41.6755382 magnetization
Broyden mixing:
rms(total) = 0.58719E-03 rms(broyden)= 0.58715E-03
rms(prec ) = 0.63531E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8243
7.4066 3.7570 2.8193 2.4506 1.6290 1.2612 1.2612 1.0535 1.0535 0.8596
0.9015 0.9015 0.9750 0.9750 0.9418 0.9418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.51995208
-Hartree energ DENC = -77928.47521108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81695633
PAW double counting = 82564.63242041 -82168.07931584
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.37516337
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23159462 eV
energy without entropy = -847.24319047 energy(sigma->0) = -847.23545991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1967968E-04 (-0.2021731E-06)
number of electron 559.9999900 magnetization
augmentation part 41.6755685 magnetization
Broyden mixing:
rms(total) = 0.27471E-03 rms(broyden)= 0.27460E-03
rms(prec ) = 0.30972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9057
7.8348 4.6870 2.9337 2.4969 2.2302 1.2455 1.2455 0.9901 0.9901 0.9715
0.9715 1.0108 1.0108 1.0252 1.0252 0.8645 0.8645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.51995208
-Hartree energ DENC = -77928.51702036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81755956
PAW double counting = 82566.81255887 -82170.25891789
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.33451340
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23161430 eV
energy without entropy = -847.24321015 energy(sigma->0) = -847.23547959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8456118E-05 (-0.1617218E-06)
number of electron 559.9999900 magnetization
augmentation part 41.6755685 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46002.51995208
-Hartree energ DENC = -77928.57892889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81816817
PAW double counting = 82567.35552070 -82170.80160125
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.27350041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23162276 eV
energy without entropy = -847.24321861 energy(sigma->0) = -847.23548804
--------------------------------------------------------------------------------------------------------
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 -90.3132 2 -90.3002 3 -90.2500 4 -89.9480 5 -90.0535
6 -90.2173 7 -90.4182 8 -90.1682 9 -90.2370 10 -90.2101
11 -89.9187 12 -90.4411 13 -90.2039 14 -90.3712 15 -90.4620
16 -90.2813 17 -91.1946 18 -89.9647 19 -90.4063 20 -90.1888
21 -90.4757 22 -90.2424 23 -90.1674 24 -90.6454 25 -89.9420
26 -90.5945 27 -90.1820 28 -91.1901 29 -90.7747 30 -90.7152
31 -90.4885 32 -75.4330 33 -76.3314 34 -76.1496 35 -76.0023
36 -76.4485 37 -76.1224 38 -76.1396 39 -75.9554 40 -76.0574
41 -76.2403 42 -76.0647 43 -75.6996 44 -76.1979 45 -76.3137
46 -76.1988 47 -76.7581 48 -75.4626 49 -75.9566 50 -76.0982
51 -76.2096 52 -76.4125 53 -76.1890 54 -76.1575 55 -76.2236
56 -76.0439 57 -76.3612 58 -76.0437 59 -76.3590 60 -76.1121
61 -76.0635 62 -76.4868 63 -75.4654 64 -76.5240 65 -76.1319
66 -76.9451 67 -76.5046 68 -76.4360 69 -76.1132 70 -76.6017
71 -76.0673 72 -76.3700 73 -76.0525 74 -76.5520 75 -76.2758
76 -76.7959 77 -76.2927 78 -76.4051 79 -75.4927 80 -76.1120
81 -76.0840 82 -76.5091 83 -76.4852 84 -76.2483 85 -76.1577
86 -76.9631 87 -76.0419 88 -76.5328 89 -76.0341 90 -76.4946
91 -76.1764 92 -76.2834 93 -76.1869 94 -76.3230 95 -76.6188
96 -76.6098 97 -76.2865 98 -76.4007 99 -76.0688 100 -76.4398
101 -74.6854 102 -38.9208 103 -40.6575 104 -38.9562 105 -40.6051
106 -38.9389 107 -40.7106 108 -38.9679 109 -40.6876 110 -40.4961
111 -40.3172 112 -40.5561 113 -40.2936 114 -40.1797 115 -40.6768
116 -38.6351 117 -38.6771
E-fermi : -1.1991 XC(G=0): -6.1496 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8809 2.00000
3 -21.8697 2.00000
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206 -4.2930 2.00000
207 -4.2796 2.00000
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210 -4.2127 2.00000
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250 -3.2810 2.00000
251 -3.2627 2.00000
252 -3.2437 2.00000
253 -3.2390 2.00000
254 -3.2136 2.00000
255 -3.1975 2.00000
256 -3.1688 2.00000
257 -3.1427 2.00000
258 -3.1295 2.00000
259 -3.0993 2.00000
260 -3.0778 2.00000
261 -3.0745 2.00000
262 -3.0527 2.00000
263 -3.0288 2.00000
264 -3.0051 2.00000
265 -2.9946 2.00000
266 -2.9855 2.00000
267 -2.9660 2.00000
268 -2.9476 2.00000
269 -2.8698 2.00000
270 -2.8408 2.00000
271 -2.8050 2.00000
272 -2.7493 2.00000
273 -2.7190 2.00000
274 -2.6897 2.00000
275 -2.6526 2.00000
276 -2.5565 2.00000
277 -2.4979 2.00000
278 -2.4509 2.00000
279 -2.4201 2.00000
280 -1.3675 1.99989
281 2.5566 -0.00000
282 3.1388 -0.00000
283 3.6291 -0.00000
284 4.0271 -0.00000
285 4.3835 0.00000
286 4.4670 0.00000
287 4.4971 0.00000
288 4.5708 0.00000
289 4.6209 0.00000
290 4.8058 0.00000
291 4.8408 0.00000
292 5.1107 0.00000
293 5.1608 0.00000
294 5.1920 0.00000
295 5.2399 0.00000
296 5.2887 0.00000
297 5.3713 0.00000
298 5.3777 0.00000
299 5.4507 0.00000
300 5.4879 0.00000
301 5.5889 0.00000
302 5.6411 0.00000
303 5.7141 0.00000
304 5.7192 0.00000
305 5.8523 0.00000
306 5.9103 0.00000
307 5.9939 0.00000
308 6.0385 0.00000
309 6.0902 0.00000
310 6.1239 0.00000
311 6.1897 0.00000
312 6.2220 0.00000
313 6.2539 0.00000
314 6.2725 0.00000
315 6.3391 0.00000
316 6.3482 0.00000
317 6.3641 0.00000
318 6.4100 0.00000
319 6.4546 0.00000
320 6.5114 0.00000
321 6.5479 0.00000
322 6.5572 0.00000
323 6.5877 0.00000
324 6.5918 0.00000
325 6.6320 0.00000
326 6.6550 0.00000
327 6.6646 0.00000
328 6.7442 0.00000
329 6.7662 0.00000
330 6.8015 0.00000
331 6.8272 0.00000
332 6.8433 0.00000
333 6.8585 0.00000
334 6.8767 0.00000
335 6.8799 0.00000
336 6.9265 0.00000
337 6.9906 0.00000
338 6.9963 0.00000
339 7.0330 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9558 2.00000
3 -21.8046 2.00000
4 -21.6954 2.00000
5 -21.6908 2.00000
6 -21.5970 2.00000
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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 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
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total augmentation occupancy for first ion, spin component: 1
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-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 57682.59865 57604.04952-69284.31680 -101.22727 446.82719 -170.76432
Hartree 67615.56489 67306.38571-56993.25273 -6.59803 470.19449 -113.45637
E(xc) -2611.00825 -2609.50502 -2611.09880 0.54593 -0.15464 -0.33262
Local ************************118375.60484 109.72120 -936.34602 255.59828
n-local -799.87367 -795.22726 -780.73563 -11.00036 -3.97980 -0.30550
augment 335.34060 332.15044 329.58739 1.13206 1.56772 1.84766
Kinetic 10531.82416 10479.37383 10439.40513 14.99890 23.49361 26.23479
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.3809740 -24.6655026 -41.2094113 7.5724336 1.6025422 -1.1780841
in kB -12.5185011 -17.7651220 -29.6807339 5.4539820 1.1542176 -0.8485052
external PRESSURE = -19.9881190 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 -.735E+02 -.458E+00 -.762E+00 -.317E-01 -.263E-04 -.117E-03 -.230E-03
0.232E+01 0.784E+01 0.231E+03 -.249E+01 -.764E+01 -.231E+03 0.766E-01 -.258E+00 -.306E+00 -.128E-04 -.540E-04 0.178E-03
0.446E+02 0.565E+02 -.460E+03 -.446E+02 -.575E+02 0.459E+03 0.331E-01 0.106E+01 0.398E+00 0.781E-05 -.296E-03 0.422E-03
0.248E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.510E+03 0.320E+00 -.270E+01 0.146E+01 0.938E-04 -.434E-04 0.165E-03
0.188E+02 0.376E+00 -.771E+02 -.159E+02 0.108E+01 0.777E+02 -.295E+01 -.913E+00 -.121E+01 -.979E-04 -.785E-04 -.459E-03
0.814E+01 0.290E+00 0.375E+03 -.796E+01 -.104E+00 -.376E+03 -.188E+00 -.171E+00 0.290E+00 -.686E-04 -.389E-04 0.376E-03
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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 0.173E-04 -.190E-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 0.275E-05 -.642E-04 -.172E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.150E-04 0.760E-05 0.130E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.702E-05 0.708E-04 -.110E-03
-.357E+02 0.361E+02 -.268E+02 0.416E+02 -.388E+02 0.225E+02 -.592E+01 0.267E+01 0.430E+01 -.213E-04 -.471E-04 0.255E-04
0.454E+02 0.544E+02 -.976E+02 -.512E+02 -.591E+02 0.944E+02 0.582E+01 0.462E+01 0.327E+01 -.142E-04 -.113E-03 0.752E-04
0.460E+02 -.772E+02 -.146E+03 -.509E+02 0.839E+02 0.146E+03 0.487E+01 -.673E+01 0.452E+00 -.906E-04 -.618E-05 0.136E-03
-.257E+02 0.752E+02 -.164E+03 0.282E+02 -.830E+02 0.165E+03 -.255E+01 0.774E+01 -.597E+00 0.472E-04 -.609E-04 0.275E-03
0.311E+02 -.256E-02 -.205E+03 -.348E+02 -.276E+01 0.212E+03 0.372E+01 0.277E+01 -.685E+01 0.570E-05 0.554E-04 0.370E-03
-.866E+02 0.113E+02 -.167E+03 0.943E+02 -.123E+02 0.170E+03 -.781E+01 0.110E+01 -.263E+01 -.476E-04 0.757E-04 0.123E-03
-.565E+02 0.228E+02 -.122E+03 0.641E+02 -.268E+02 0.123E+03 -.736E+01 0.388E+01 -.529E+00 -.173E-03 0.883E-04 0.114E-03
0.344E+02 -.233E+02 -.544E+02 -.361E+02 0.235E+02 0.468E+02 0.170E+01 -.153E+00 0.791E+01 -.643E-04 0.672E-04 0.285E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.188E+02 0.100E+03 -.504E-12 -.441E-12 0.385E-11 0.139E+03 0.189E+02 -.100E+03 -.592E-03 0.852E-03 0.260E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.021577 0.094911 0.058709
3.65212 1.18156 7.18930 -0.085270 -0.053519 -0.086110
2.93995 0.85548 14.24911 -0.003193 -0.001510 -0.000381
0.98910 3.84707 3.50002 -0.006503 -0.017430 -0.035816
0.92085 3.69558 10.83033 -0.067627 0.539906 -0.608856
3.43530 3.58730 5.34971 -0.010569 0.013993 -0.086524
3.37145 3.35164 12.55476 -0.000547 0.003949 0.021778
1.26609 6.12413 8.94221 -0.114270 -0.221688 0.242986
3.70954 6.05660 7.17783 -0.034675 0.002251 0.037191
3.23462 5.73601 14.48511 -0.004476 -0.017884 -0.062028
1.11662 8.70475 3.42756 0.001293 -0.009585 -0.043782
0.87078 8.50959 10.85368 0.416015 -0.281879 -0.039296
3.51474 8.46827 5.34655 -0.020695 -0.032999 -0.095532
3.39007 8.16247 12.63547 -0.025802 -0.005437 0.012441
6.09869 1.66134 9.05363 0.036546 -0.040052 -0.235127
8.48284 0.93746 7.21389 0.067106 -0.037671 -0.120737
7.94312 1.18254 14.44666 -0.011362 0.005250 0.003775
5.82459 3.56938 3.47336 0.044069 -0.007433 -0.016242
5.85726 4.11193 10.79327 -0.244038 0.867114 -0.170366
8.26296 3.36034 5.36980 0.009630 0.069201 -0.090742
8.18993 3.44237 12.55508 -0.006920 -0.001355 -0.005901
6.17059 6.58832 9.01652 -0.059564 -0.085005 0.101276
8.54518 5.86533 7.14066 0.077517 0.016114 0.013974
7.97696 6.37462 15.21139 -0.006413 -0.020936 -0.015061
5.89578 8.44666 3.45139 0.049511 -0.008965 0.000354
5.76001 8.98597 10.84576 0.414665 -0.654011 0.576779
8.36136 8.25931 5.29831 0.011287 0.002330 -0.110160
8.21982 8.33697 12.75290 -0.002030 -0.014052 0.000638
9.41117 3.75865 15.25735 0.004630 0.001004 -0.000742
5.29952 2.09700 15.15729 -0.001019 0.017177 -0.017871
5.51958 5.01245 16.21532 0.149965 -0.015257 0.079943
0.70693 0.14143 2.41478 -0.016812 -0.014992 0.022811
0.80354 0.27316 10.26625 -0.096261 -0.026731 0.007924
2.94701 2.33916 6.28181 0.005635 0.006180 0.038157
2.89057 1.80841 12.91823 -0.016291 0.004187 -0.009098
1.51405 2.61122 2.51433 0.000754 0.037670 0.012031
1.53129 2.68814 9.71572 -0.028051 -0.181646 -0.068777
4.08418 4.76374 6.26957 0.021596 -0.069030 -0.006053
3.51484 4.24038 13.92460 0.016290 -0.013608 0.002975
4.54227 3.00340 4.30632 0.032505 -0.020741 0.012518
4.37915 3.64663 11.25426 -0.461945 -0.663993 1.099185
2.17960 4.23687 4.54798 -0.037277 0.019598 0.021531
1.95131 3.97052 12.01671 0.007731 0.007061 0.002833
2.61443 0.67776 8.34077 0.024883 -0.005719 -0.010216
1.47434 0.66734 14.93403 0.001956 -0.000147 0.010473
0.14594 1.40314 7.86828 -0.033867 0.024278 -0.016371
8.73880 2.23721 15.43279 0.016102 -0.005326 0.001836
0.50429 5.06347 2.56386 -0.008633 -0.017707 0.024216
0.70026 5.12930 10.09721 -0.305173 0.182510 -0.507590
3.01379 7.22496 6.27768 -0.012011 0.051344 -0.007906
3.74279 6.71137 13.26979 -0.022417 0.000423 -0.016215
1.62502 7.42434 2.49227 0.003442 0.007070 0.024832
1.41301 7.57706 9.64875 -0.049493 0.133009 -0.005847
4.11910 9.66193 6.27926 0.021223 -0.022135 0.027696
3.67780 9.21322 13.84225 -0.001583 0.003591 -0.004045
4.65353 7.88023 4.34164 0.015548 0.004687 0.032775
4.29534 8.47306 11.32413 0.167867 -0.056970 -0.004811
2.28489 9.10392 4.49575 -0.011340 0.025992 0.035807
1.83889 8.36575 12.16438 0.002658 0.030130 0.008836
2.70938 5.61923 8.39061 0.073114 0.017996 -0.073627
0.28934 6.25201 7.65414 -0.020449 0.063599 -0.086699
8.94038 5.19924 15.92955 -0.020000 0.004151 0.005237
5.44646 9.61874 2.44216 0.012570 -0.010813 0.014858
5.61774 0.77526 10.33697 0.067665 -0.057855 0.260538
7.97477 1.89250 6.00260 -0.025472 0.022761 0.043317
7.66298 1.96386 13.03177 0.000551 0.007473 -0.005650
6.34807 2.30089 2.53032 -0.009252 0.026410 0.007493
6.42912 3.15709 9.60395 0.086901 -0.052459 0.208228
8.57548 4.32833 6.63677 -0.011469 -0.088796 -0.032333
9.03514 4.16248 13.72026 0.008212 -0.001475 0.000972
9.51132 3.20221 4.34874 0.052135 -0.032672 0.004872
9.23204 3.17467 11.40587 1.104348 -0.330030 -1.754949
6.98899 3.94268 4.55149 -0.044320 0.012712 0.015449
6.89404 4.24128 12.04799 -0.003730 -0.005833 -0.008737
7.40348 0.94330 8.42361 -0.098608 0.025835 0.087600
6.50820 0.95031 15.22361 -0.003324 0.009150 -0.000604
4.96210 1.80524 7.91040 0.078876 0.018200 0.097839
3.83177 1.48858 15.48520 -0.003798 0.002183 -0.007256
5.40975 4.75821 2.47045 -0.007730 -0.002486 -0.007543
5.73783 5.63544 10.25661 -0.197468 0.060468 -0.332030
8.05979 6.77225 5.88408 -0.033002 0.041238 0.007918
8.24284 6.99390 13.69730 0.008713 0.000704 0.008390
6.38818 7.16377 2.51243 0.009244 0.018000 0.014637
6.32809 8.08806 9.62085 -0.015806 0.131584 -0.042517
8.67768 9.19784 6.59030 0.012490 -0.019861 0.023616
8.65626 9.53454 13.90215 0.003532 0.001679 -0.002389
9.60864 8.12604 4.27782 0.060428 -0.026293 0.024155
9.13650 8.06737 11.37972 -0.629827 0.492686 1.543685
7.09137 8.85605 4.48321 -0.050642 0.037192 0.003673
6.76916 8.82092 12.15927 0.002629 0.001766 0.003315
7.57319 6.05444 8.42243 -0.026427 -0.004917 0.000403
6.52728 5.63672 15.09048 -0.022277 0.006269 -0.009897
5.07830 6.63346 7.82361 0.013564 0.023326 -0.041678
4.08050 5.71480 15.90752 -0.072339 0.052516 -0.022039
5.58799 3.37194 16.11553 -0.007638 0.009589 -0.028577
5.24434 2.51853 13.55708 -0.003863 -0.021246 0.004662
8.05145 7.54645 16.35074 -0.005245 -0.009300 0.000871
1.18864 3.57238 15.79147 0.000595 -0.001809 0.003202
1.73401 6.27625 14.83096 -0.007278 -0.026527 0.006009
5.92388 5.41580 17.75404 -0.032070 0.003669 -0.056124
3.55824 6.75260 18.74205 -0.311502 0.157894 -0.143775
1.01464 1.08523 2.51103 0.003110 -0.016178 -0.013581
1.95568 2.89529 1.69761 0.007377 -0.015209 -0.005426
0.94436 5.95778 2.56480 0.010825 0.012327 -0.012047
2.05618 7.67303 1.65822 0.000109 -0.016192 0.000789
5.78160 0.81113 2.52924 0.002276 -0.015288 -0.027720
6.72430 2.56641 1.67514 0.000353 -0.011923 0.003930
5.78424 5.68039 2.53562 0.013007 0.019871 -0.010814
6.77779 7.41649 1.65929 0.004033 -0.018334 0.004778
6.00390 2.17328 13.03479 -0.007660 -0.001599 -0.011635
0.78700 0.11109 14.51666 0.010141 0.003037 -0.000503
7.47366 8.32245 16.26665 -0.011571 -0.009339 -0.011910
1.47318 2.63773 15.84904 0.008537 -0.001384 0.002831
1.31738 5.93385 15.64225 0.026975 0.011924 0.029331
6.84342 5.27355 18.03415 -0.039929 0.017928 0.014012
4.41623 6.29665 18.78022 0.184662 -0.070912 0.005510
3.37342 6.75982 17.78057 0.019850 0.009079 0.259867
-----------------------------------------------------------------------------------
total drift: 0.070202 0.020884 -0.002131
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2316227595 eV
energy without entropy= -847.2432186061 energy(sigma->0) = -847.23548804
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.088
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 0.492 2.088
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 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.989 0.006 4.229
52 1.238 2.972 0.010 4.220
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 1.238 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 2.934 0.015 4.199
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 0.156 0.006 0.000 0.162
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.13 239.33 16.13 363.59
total amount of memory used by VASP MPI-rank0 426159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12093. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1064.089
User time (sec): 896.184
System time (sec): 167.905
Elapsed time (sec): 1065.425
Maximum memory used (kb): 944300.
Average memory used (kb): N/A
Minor page faults: 311543
Major page faults: 0
Voluntary context switches: 22270