./neb0_image01_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 22:38:22
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 0.946 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 0.918 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 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 0.259 0.579- 110 0.98 30 1.66
97 0.826 0.775 0.698- 112 0.97 24 1.64
98 0.122 0.367 0.674- 113 0.98 29 1.62
99 0.178 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 0.97
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 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.301722700 0.087770230 0.608216420
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345999860 0.343993350 0.535909580
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331857750 0.588703350 0.618298520
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347938810 0.837624190 0.539345860
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.815166350 0.121333100 0.616639090
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840471880 0.353260040 0.535901540
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818598880 0.654235900 0.649308500
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843529850 0.855551160 0.544352330
0.965796850 0.385732000 0.651258740
0.543828500 0.215221320 0.647006760
0.566429870 0.514391790 0.692198020
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.296695410 0.185556150 0.551428860
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360693420 0.435159460 0.594363270
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200240710 0.407446860 0.512926230
0.268303470 0.069554680 0.356021960
0.151318340 0.068471880 0.637453220
0.014977020 0.143995640 0.335854020
0.896808090 0.229584160 0.658741190
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.384098950 0.688777340 0.566411040
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377456780 0.945503100 0.590863420
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188707480 0.858539190 0.519220660
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917504140 0.533602120 0.679939360
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786392480 0.201499680 0.556259420
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.927183650 0.427160090 0.585647010
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707493830 0.435254930 0.514265900
0.759774050 0.096805540 0.359557990
0.667869280 0.097543160 0.649825250
0.509230030 0.185260820 0.337651730
0.393274490 0.152756340 0.660991480
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.845834940 0.717704500 0.584686040
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.888306340 0.978467720 0.593419140
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694685040 0.905241240 0.519014650
0.777189760 0.621330640 0.359507640
0.669758950 0.578491060 0.644194590
0.521155360 0.680751250 0.333947090
0.418696020 0.586482650 0.679027890
0.573395810 0.346064460 0.687925410
0.538239000 0.258536610 0.578707970
0.826318530 0.774511310 0.697920800
0.121949770 0.366620140 0.674057820
0.177879540 0.644101750 0.633018160
0.607994630 0.555622550 0.757870800
0.365083370 0.692991490 0.799844080
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
0.616139590 0.223045340 0.556408780
0.080774160 0.011388170 0.619641160
0.766984800 0.854111280 0.694343090
0.151162260 0.270715060 0.676514860
0.135028330 0.608935410 0.667613840
0.702444290 0.541098250 0.769782690
0.452981260 0.646181890 0.801555120
0.346233150 0.693752880 0.759040840
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
0.30172270 0.08777023 0.60821642
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34599986 0.34399335 0.53590958
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33185775 0.58870335 0.61829852
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34793881 0.83762419 0.53934586
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81516635 0.12133310 0.61663909
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84047188 0.35326004 0.53590154
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81859888 0.65423590 0.64930850
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84352985 0.85555116 0.54435233
0.96579685 0.38573200 0.65125874
0.54382850 0.21522132 0.64700676
0.56642987 0.51439179 0.69219802
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29669541 0.18555615 0.55142886
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36069342 0.43515946 0.59436327
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20024071 0.40744686 0.51292623
0.26830347 0.06955468 0.35602196
0.15131834 0.06847188 0.63745322
0.01497702 0.14399564 0.33585402
0.89680809 0.22958416 0.65874119
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38409895 0.68877734 0.56641104
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37745678 0.94550310 0.59086342
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18870748 0.85853919 0.51922066
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91750414 0.53360212 0.67993936
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78639248 0.20149968 0.55625942
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92718365 0.42716009 0.58564701
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70749383 0.43525493 0.51426590
0.75977405 0.09680554 0.35955799
0.66786928 0.09754316 0.64982525
0.50923003 0.18526082 0.33765173
0.39327449 0.15275634 0.66099148
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84583494 0.71770450 0.58468604
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88830634 0.97846772 0.59341914
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69468504 0.90524124 0.51901465
0.77718976 0.62133064 0.35950764
0.66975895 0.57849106 0.64419459
0.52115536 0.68075125 0.33394709
0.41869602 0.58648265 0.67902789
0.57339581 0.34606446 0.68792541
0.53823900 0.25853661 0.57870797
0.82631853 0.77451131 0.69792080
0.12194977 0.36662014 0.67405782
0.17787954 0.64410175 0.63301816
0.60799463 0.55562255 0.75787080
0.36508337 0.69299149 0.79984408
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
0.61613959 0.22304534 0.55640878
0.08077416 0.01138817 0.61964116
0.76698480 0.85411128 0.69434309
0.15116226 0.27071506 0.67651486
0.13502833 0.60893541 0.66761384
0.70244429 0.54109825 0.76978269
0.45298126 0.64618189 0.80155512
0.34623315 0.69375288 0.75904084
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94008254 0.85526121 14.24909966
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37153336 3.35198128 12.55511815
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23372811 5.73651383 14.48529987
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.39042711 8.16207815 12.63562222
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94324177 1.18230855 14.44642328
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18982695 3.44227887 12.55492979
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97668944 6.37508397 15.21179176
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21962479 8.33676428 12.75291219
9.41103356 3.75869604 15.25748136
5.29923893 2.09718541 15.15786733
5.51947391 5.01239821 16.21659371
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89109502 1.80811850 12.91869887
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51471211 4.24033303 13.92455249
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95120956 3.97029259 12.01667158
2.61443487 0.67776306 8.34076855
1.47449433 0.66721191 14.93405005
0.14594088 1.40313959 7.86828051
8.73878501 2.23714152 15.43277780
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74278308 6.71166681 13.26969659
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.67805965 9.21328477 13.84255913
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83882607 8.36588060 12.16413547
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.94045394 5.19958981 15.92940175
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66285997 1.96347736 13.03186769
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.03477418 4.16238461 13.72035074
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89404628 4.24126332 12.04805694
7.40348147 0.94330416 8.42360953
6.50793198 0.95049176 15.22389801
4.96210037 1.80524071 7.91039668
3.83219248 1.48850666 15.48549688
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.24208632 6.99354231 13.69783745
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65594123 9.53450257 13.90243372
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76923333 8.82096032 12.15930914
7.57318572 6.05444458 8.42242995
6.52634553 5.63700201 15.09198471
5.07830460 6.63345802 7.82360556
4.07990800 5.71487462 15.90804812
5.58735226 3.37216284 16.11649637
5.24477305 2.51926346 13.55778513
8.05191218 7.54708605 16.35066517
1.18831758 3.57246396 15.79161091
1.73331516 6.27633356 14.83014689
5.92449423 5.41416393 17.75515458
3.55748918 6.75273084 18.73849116
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
6.00386133 2.17342517 13.03536685
0.78708926 0.11096997 14.51675481
7.47374533 8.32273363 16.26684772
1.47297343 2.63793417 15.84917366
1.31575926 5.93366149 15.64064341
6.84484194 5.27263450 18.03422253
4.41399435 6.29660311 18.77857685
3.37380661 6.76015006 17.78256591
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426172. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12106. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1360
Maximum index for augmentation-charges 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) : 0.4232466E+04 (-0.2386435E+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 = 45999.37003386
-Hartree energ DENC = -76103.67890364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86726442
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00697385
eigenvalues EBANDS = -1936.14537718
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.46596002 eV
energy without entropy = 4232.47293387 energy(sigma->0) = 4232.46828464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4663139E+04 (-0.4560211E+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 = 45999.37003386
-Hartree energ DENC = -76103.67890364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86726442
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02412072
eigenvalues EBANDS = -6599.31572035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.67328858 eV
energy without entropy = -430.69740930 energy(sigma->0) = -430.68132882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128657E+03 (-0.5106473E+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 = 45999.37003386
-Hartree energ DENC = -76103.67890364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86726442
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01280704
eigenvalues EBANDS = -7112.17015170
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.53903361 eV
energy without entropy = -943.55184066 energy(sigma->0) = -943.54330263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1220464E+02 (-0.1216025E+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 = 45999.37003386
-Hartree energ DENC = -76103.67890364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86726442
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01268434
eigenvalues EBANDS = -7124.37467066
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.74367528 eV
energy without entropy = -955.75635961 energy(sigma->0) = -955.74790339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3949596E+00 (-0.3944374E+00)
number of electron 559.9999889 magnetization
augmentation part 51.8884667 magnetization
Broyden mixing:
rms(total) = 0.81263E+01 rms(broyden)= 0.81207E+01
rms(prec ) = 0.84379E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.37003386
-Hartree energ DENC = -76103.67890364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.86726442
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01264711
eigenvalues EBANDS = -7124.76959304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.13863487 eV
energy without entropy = -956.15128199 energy(sigma->0) = -956.14285058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080783E+03 (-0.4709437E+02)
number of electron 559.9999904 magnetization
augmentation part 42.2458392 magnetization
Broyden mixing:
rms(total) = 0.37643E+01 rms(broyden)= 0.37620E+01
rms(prec ) = 0.37970E+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 = 45999.37003386
-Hartree energ DENC = -77409.07669460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.84916516
PAW double counting = 45922.34860124 -45525.72023272
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5771.55999874
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.06035899 eV
energy without entropy = -848.07195480 energy(sigma->0) = -848.06422426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4692645E+00 (-0.1439761E+01)
number of electron 559.9999904 magnetization
augmentation part 41.5651511 magnetization
Broyden mixing:
rms(total) = 0.14622E+01 rms(broyden)= 0.14620E+01
rms(prec ) = 0.14902E+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 = 45999.37003386
-Hartree energ DENC = -77617.56462806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.01924472
PAW double counting = 65597.19239687 -65200.23619968
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5574.10070906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.59109452 eV
energy without entropy = -847.60269036 energy(sigma->0) = -847.59495980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3378718E+00 (-0.9584521E-01)
number of electron 559.9999905 magnetization
augmentation part 41.7794203 magnetization
Broyden mixing:
rms(total) = 0.59257E+00 rms(broyden)= 0.59255E+00
rms(prec ) = 0.60986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
1.0866 1.0866 2.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.37003386
-Hartree energ DENC = -77714.77349588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.99961958
PAW double counting = 75659.77608695 -75262.87198526
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.48224877
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.25322269 eV
energy without entropy = -847.26481854 energy(sigma->0) = -847.25708797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4658829E-01 (-0.4108172E-01)
number of electron 559.9999905 magnetization
augmentation part 41.7044276 magnetization
Broyden mixing:
rms(total) = 0.85638E-01 rms(broyden)= 0.85594E-01
rms(prec ) = 0.96222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5019
2.5214 1.0377 1.0377 1.4107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.37003386
-Hartree energ DENC = -77839.08287865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91692627
PAW double counting = 83503.85707086 -83107.52835660
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.46819697
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20663440 eV
energy without entropy = -847.21823024 energy(sigma->0) = -847.21049968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.6344920E-02 (-0.6993112E-02)
number of electron 559.9999904 magnetization
augmentation part 41.6614651 magnetization
Broyden mixing:
rms(total) = 0.58717E-01 rms(broyden)= 0.58688E-01
rms(prec ) = 0.67008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3885
2.5551 1.6757 1.0277 1.0277 0.6561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.37003386
-Hartree energ DENC = -77862.30465152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46871513
PAW double counting = 83061.29963436 -82664.93470783
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5338.84077016
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21297932 eV
energy without entropy = -847.22457516 energy(sigma->0) = -847.21684460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1649894E-03 (-0.6424100E-03)
number of electron 559.9999905 magnetization
augmentation part 41.6749068 magnetization
Broyden mixing:
rms(total) = 0.32894E-01 rms(broyden)= 0.32891E-01
rms(prec ) = 0.41839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4780
2.5021 2.2646 1.0298 1.0298 1.0208 1.0208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.37003386
-Hartree energ DENC = -77873.18349687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57402198
PAW double counting = 82846.71445226 -82450.26746613
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5328.14912627
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21281433 eV
energy without entropy = -847.22441018 energy(sigma->0) = -847.21667961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1506841E-02 (-0.7025075E-03)
number of electron 559.9999905 magnetization
augmentation part 41.6755971 magnetization
Broyden mixing:
rms(total) = 0.11680E-01 rms(broyden)= 0.11668E-01
rms(prec ) = 0.20757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5067
2.9647 2.5195 1.1490 1.1490 0.9016 0.9317 0.9317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.37003386
-Hartree energ DENC = -77890.18937731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71305007
PAW double counting = 82528.85030318 -82132.33682078
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5311.35027702
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21432117 eV
energy without entropy = -847.22591702 energy(sigma->0) = -847.21818645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3430866E-02 (-0.4334241E-03)
number of electron 559.9999905 magnetization
augmentation part 41.6807245 magnetization
Broyden mixing:
rms(total) = 0.13448E-01 rms(broyden)= 0.13442E-01
rms(prec ) = 0.17564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
3.1340 2.5398 1.1516 1.1516 1.1471 1.1471 0.8846 0.8846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.37003386
-Hartree energ DENC = -77902.77228042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78376130
PAW double counting = 82434.70436746 -82038.14343123
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5298.88896985
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21775204 eV
energy without entropy = -847.22934788 energy(sigma->0) = -847.22161732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4021366E-02 (-0.2786397E-03)
number of electron 559.9999905 magnetization
augmentation part 41.6798756 magnetization
Broyden mixing:
rms(total) = 0.93462E-02 rms(broyden)= 0.93380E-02
rms(prec ) = 0.12222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6072
3.5273 2.4385 2.2529 1.1372 1.1372 0.8928 1.0330 1.0228 1.0228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.37003386
-Hartree energ DENC = -77910.01639234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80995230
PAW double counting = 82484.85208451 -82088.29156858
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5291.67464998
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22177340 eV
energy without entropy = -847.23336925 energy(sigma->0) = -847.22563868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4946563E-02 (-0.1246407E-03)
number of electron 559.9999905 magnetization
augmentation part 41.6778834 magnetization
Broyden mixing:
rms(total) = 0.36353E-02 rms(broyden)= 0.36290E-02
rms(prec ) = 0.53723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7176
4.8517 2.7809 2.4837 1.0789 1.0789 1.0876 1.0876 0.9242 0.9242 0.8787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.37003386
-Hartree energ DENC = -77918.71543385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84380913
PAW double counting = 82584.12692715 -82187.57408394
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.00673915
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22671997 eV
energy without entropy = -847.23831581 energy(sigma->0) = -847.23058525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2160747E-02 (-0.3990497E-04)
number of electron 559.9999905 magnetization
augmentation part 41.6766013 magnetization
Broyden mixing:
rms(total) = 0.36624E-02 rms(broyden)= 0.36611E-02
rms(prec ) = 0.43236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7117
5.3416 2.8263 2.4694 1.0172 1.0172 1.0217 1.0217 1.1750 1.1306 0.9605
0.8475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.37003386
-Hartree energ DENC = -77922.68546497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84809727
PAW double counting = 82598.18921334 -82201.64043588
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.03909116
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22888071 eV
energy without entropy = -847.24047656 energy(sigma->0) = -847.23274599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1032456E-02 (-0.1867924E-04)
number of electron 559.9999905 magnetization
augmentation part 41.6768019 magnetization
Broyden mixing:
rms(total) = 0.24712E-02 rms(broyden)= 0.24697E-02
rms(prec ) = 0.29458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7313
5.6645 2.8297 2.4547 1.3472 1.3472 1.2877 1.0540 1.0540 0.8802 0.8802
0.9882 0.9882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.37003386
-Hartree energ DENC = -77923.74102242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84317683
PAW double counting = 82582.80603090 -82186.25776024
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.97913893
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22991317 eV
energy without entropy = -847.24150902 energy(sigma->0) = -847.23377845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.7446001E-03 (-0.2726734E-05)
number of electron 559.9999905 magnetization
augmentation part 41.6770356 magnetization
Broyden mixing:
rms(total) = 0.13390E-02 rms(broyden)= 0.13387E-02
rms(prec ) = 0.17068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8721
6.9068 3.2438 2.5429 2.4634 0.9647 0.9647 1.1761 1.1761 1.0426 1.0426
0.8629 0.9755 0.9755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.37003386
-Hartree energ DENC = -77924.43142613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83997317
PAW double counting = 82571.99854033 -82175.45106992
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.28547591
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23065777 eV
energy without entropy = -847.24225362 energy(sigma->0) = -847.23452305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5461983E-03 (-0.3925783E-05)
number of electron 559.9999905 magnetization
augmentation part 41.6773828 magnetization
Broyden mixing:
rms(total) = 0.73069E-03 rms(broyden)= 0.73000E-03
rms(prec ) = 0.87691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8638
7.1049 3.4210 2.6247 2.4784 1.2532 1.2532 0.9862 0.9862 1.0319 1.0319
0.8722 0.8722 1.0886 1.0886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.37003386
-Hartree energ DENC = -77925.13089272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83732520
PAW double counting = 82565.28418643 -82168.73744897
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.58317461
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23120397 eV
energy without entropy = -847.24279981 energy(sigma->0) = -847.23506925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.9831516E-04 (-0.3313723E-05)
number of electron 559.9999905 magnetization
augmentation part 41.6771037 magnetization
Broyden mixing:
rms(total) = 0.69802E-03 rms(broyden)= 0.69684E-03
rms(prec ) = 0.77182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8227
7.3699 3.5504 2.8078 2.4762 1.2510 1.2510 0.9818 0.9818 1.1277 1.1277
0.9051 0.9051 0.9506 0.8274 0.8274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.37003386
-Hartree energ DENC = -77925.26972520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84026141
PAW double counting = 82566.63676646 -82170.08980441
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.44760123
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23130228 eV
energy without entropy = -847.24289813 energy(sigma->0) = -847.23516756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3137125E-04 (-0.3507808E-06)
number of electron 559.9999905 magnetization
augmentation part 41.6772649 magnetization
Broyden mixing:
rms(total) = 0.59946E-03 rms(broyden)= 0.59942E-03
rms(prec ) = 0.64705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8200
7.3900 3.7369 2.8238 2.4521 1.5686 1.2799 1.2799 1.0526 1.0526 0.8559
0.9037 0.9037 0.9729 0.9729 0.9376 0.9376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.37003386
-Hartree energ DENC = -77925.31692988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83983558
PAW double counting = 82565.98858075 -82169.44057036
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.40105044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23133365 eV
energy without entropy = -847.24292950 energy(sigma->0) = -847.23519894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1911722E-04 (-0.2018042E-06)
number of electron 559.9999905 magnetization
augmentation part 41.6772868 magnetization
Broyden mixing:
rms(total) = 0.28320E-03 rms(broyden)= 0.28309E-03
rms(prec ) = 0.31836E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9044
7.8405 4.6773 2.9356 2.4926 2.2163 1.2551 1.2551 1.0083 1.0083 1.0305
1.0139 0.8693 0.8693 0.9897 0.9897 0.9618 0.9618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.37003386
-Hartree energ DENC = -77925.35425448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84048016
PAW double counting = 82568.13172305 -82171.58321431
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.36488788
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23135277 eV
energy without entropy = -847.24294862 energy(sigma->0) = -847.23521805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8758660E-05 (-0.1594736E-06)
number of electron 559.9999905 magnetization
augmentation part 41.6772868 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.37003386
-Hartree energ DENC = -77925.41850413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84108468
PAW double counting = 82568.76350797 -82172.21470739
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.30154336
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23136153 eV
energy without entropy = -847.24295738 energy(sigma->0) = -847.23522681
--------------------------------------------------------------------------------------------------------
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 -90.3128 2 -90.3002 3 -90.2476 4 -89.9483 5 -90.0532
6 -90.2175 7 -90.4176 8 -90.1682 9 -90.2371 10 -90.2135
11 -89.9190 12 -90.4400 13 -90.2041 14 -90.3719 15 -90.4621
16 -90.2814 17 -91.1919 18 -89.9650 19 -90.4062 20 -90.1890
21 -90.4754 22 -90.2427 23 -90.1676 24 -90.6454 25 -89.9423
26 -90.5953 27 -90.1822 28 -91.1929 29 -90.7743 30 -90.7098
31 -90.4843 32 -75.4334 33 -76.3307 34 -76.1497 35 -76.0006
36 -76.4489 37 -76.1219 38 -76.1397 39 -75.9545 40 -76.0576
41 -76.2394 42 -76.0649 43 -75.6998 44 -76.1977 45 -76.3128
46 -76.1987 47 -76.7554 48 -75.4629 49 -75.9567 50 -76.0983
51 -76.2135 52 -76.4129 53 -76.1885 54 -76.1576 55 -76.2223
56 -76.0442 57 -76.3617 58 -76.0439 59 -76.3571 60 -76.1122
61 -76.0636 62 -76.4873 63 -75.4658 64 -76.5241 65 -76.1320
66 -76.9434 67 -76.5049 68 -76.4361 69 -76.1133 70 -76.6002
71 -76.0675 72 -76.3703 73 -76.0528 74 -76.5521 75 -76.2759
76 -76.7898 77 -76.2927 78 -76.4020 79 -75.4930 80 -76.1123
81 -76.0842 82 -76.5110 83 -76.4856 84 -76.2488 85 -76.1578
86 -76.9638 87 -76.0421 88 -76.5337 89 -76.0344 90 -76.4960
91 -76.1766 92 -76.2812 93 -76.1871 94 -76.3172 95 -76.6141
96 -76.6060 97 -76.2875 98 -76.4015 99 -76.0739 100 -76.4389
101 -74.6903 102 -38.9211 103 -40.6578 104 -38.9565 105 -40.6055
106 -38.9392 107 -40.7109 108 -38.9683 109 -40.6880 110 -40.4942
111 -40.3166 112 -40.5577 113 -40.2949 114 -40.1856 115 -40.6728
116 -38.6543 117 -38.7483
E-fermi : -1.2079 XC(G=0): -6.1495 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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275 -2.6527 2.00000
276 -2.5569 2.00000
277 -2.4981 2.00000
278 -2.4505 2.00000
279 -2.4204 2.00000
280 -1.3762 1.99990
281 2.5571 -0.00000
282 3.1386 -0.00000
283 3.6290 -0.00000
284 4.0277 -0.00000
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286 4.4666 0.00000
287 4.4967 0.00000
288 4.5718 0.00000
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290 4.8067 0.00000
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295 5.2397 0.00000
296 5.2890 0.00000
297 5.3716 0.00000
298 5.3782 0.00000
299 5.4519 0.00000
300 5.4886 0.00000
301 5.5894 0.00000
302 5.6425 0.00000
303 5.7156 0.00000
304 5.7203 0.00000
305 5.8527 0.00000
306 5.9102 0.00000
307 5.9945 0.00000
308 6.0387 0.00000
309 6.0909 0.00000
310 6.1247 0.00000
311 6.1901 0.00000
312 6.2219 0.00000
313 6.2543 0.00000
314 6.2727 0.00000
315 6.3389 0.00000
316 6.3483 0.00000
317 6.3647 0.00000
318 6.4101 0.00000
319 6.4545 0.00000
320 6.5120 0.00000
321 6.5482 0.00000
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324 6.5923 0.00000
325 6.6324 0.00000
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335 6.8802 0.00000
336 6.9263 0.00000
337 6.9914 0.00000
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339 7.0346 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.211 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.413 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.018 0.073 -0.082 -0.008 -0.032
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0.199 -0.117 5.977 0.057 -0.119 -1.968 -0.014 0.046
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 57678.31927 57600.74824-69279.88605 -101.53127 446.05057 -170.55027
Hartree 67611.73516 67303.27421-56989.47157 -6.70215 469.88417 -113.25600
E(xc) -2611.03160 -2609.52863 -2611.12489 0.54714 -0.15479 -0.33155
Local ************************118367.59521 110.08941 -935.31695 255.21896
n-local -799.94930 -795.28590 -780.83462 -11.01426 -4.00972 -0.32707
augment 335.35058 332.16095 329.59674 1.13335 1.57218 1.84633
Kinetic 10531.91282 10479.46875 10439.58581 15.00396 23.55556 26.22630
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.3846940 -24.6579067 -40.9421851 7.5261861 1.5810085 -1.1733127
in kB -12.5211804 -17.7596511 -29.4882664 5.4206726 1.1387081 -0.8450686
external PRESSURE = -19.9230326 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 -.457E+00 -.762E+00 -.322E-01 -.292E-04 -.119E-03 -.246E-03
0.232E+01 0.784E+01 0.231E+03 -.249E+01 -.764E+01 -.231E+03 0.767E-01 -.258E+00 -.306E+00 -.805E-05 -.491E-04 0.180E-03
0.446E+02 0.564E+02 -.460E+03 -.446E+02 -.575E+02 0.459E+03 0.364E-01 0.107E+01 0.437E+00 0.663E-05 -.304E-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 0.958E-04 -.701E-04 0.192E-03
0.188E+02 0.376E+00 -.771E+02 -.159E+02 0.107E+01 0.777E+02 -.296E+01 -.912E+00 -.121E+01 -.105E-03 -.790E-04 -.484E-03
0.814E+01 0.289E+00 0.375E+03 -.796E+01 -.104E+00 -.376E+03 -.188E+00 -.171E+00 0.289E+00 -.698E-04 -.392E-04 0.398E-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 0.261E-03 -.329E-03 0.150E-03
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.154E-04 0.616E-04 -.206E-03
-.145E+02 -.494E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.256E-04 0.149E-04 -.117E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.229E-05 -.682E-04 -.937E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.756E-05 0.216E-04 0.193E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.564E-05 0.690E-04 -.101E-03
-.357E+02 0.361E+02 -.268E+02 0.416E+02 -.388E+02 0.225E+02 -.592E+01 0.267E+01 0.431E+01 -.193E-04 -.476E-04 0.193E-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 -.143E-04 -.115E-03 0.723E-04
0.460E+02 -.772E+02 -.146E+03 -.509E+02 0.839E+02 0.146E+03 0.487E+01 -.673E+01 0.450E+00 -.960E-04 -.361E-05 0.138E-03
-.257E+02 0.752E+02 -.164E+03 0.283E+02 -.830E+02 0.165E+03 -.256E+01 0.774E+01 -.597E+00 0.502E-04 -.572E-04 0.277E-03
0.311E+02 0.215E-01 -.205E+03 -.348E+02 -.279E+01 0.212E+03 0.373E+01 0.278E+01 -.685E+01 0.872E-05 0.553E-04 0.371E-03
-.866E+02 0.112E+02 -.167E+03 0.943E+02 -.123E+02 0.170E+03 -.781E+01 0.109E+01 -.262E+01 -.545E-04 0.774E-04 0.128E-03
-.566E+02 0.229E+02 -.123E+03 0.642E+02 -.269E+02 0.123E+03 -.739E+01 0.390E+01 -.550E+00 -.170E-03 0.854E-04 0.115E-03
0.345E+02 -.233E+02 -.537E+02 -.363E+02 0.235E+02 0.456E+02 0.174E+01 -.157E+00 0.807E+01 -.641E-04 0.656E-04 0.282E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.188E+02 0.100E+03 -.284E-13 0.146E-12 0.156E-11 0.139E+03 0.188E+02 -.100E+03 -.545E-03 0.840E-03 0.259E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.021495 0.094845 0.059482
3.65212 1.18156 7.18930 -0.085493 -0.053545 -0.085780
2.94008 0.85526 14.24910 0.001951 0.005117 0.015641
0.98910 3.84707 3.50002 -0.006527 -0.017455 -0.035646
0.92085 3.69558 10.83033 -0.069196 0.538150 -0.611876
3.43530 3.58730 5.34971 -0.010609 0.013910 -0.086345
3.37153 3.35198 12.55512 -0.003289 -0.014137 0.010803
1.26609 6.12413 8.94221 -0.114211 -0.221074 0.243122
3.70954 6.05660 7.17783 -0.034888 0.002178 0.037268
3.23373 5.73651 14.48530 0.025966 -0.041148 -0.062457
1.11662 8.70475 3.42756 0.001259 -0.009544 -0.043600
0.87078 8.50959 10.85368 0.416595 -0.280506 -0.042103
3.51474 8.46827 5.34655 -0.020718 -0.032956 -0.095355
3.39043 8.16208 12.63562 -0.041135 0.025641 0.005479
6.09869 1.66134 9.05363 0.036401 -0.040000 -0.235083
8.48284 0.93746 7.21389 0.067372 -0.037582 -0.120542
7.94324 1.18231 14.44642 -0.029505 0.014814 0.024751
5.82459 3.56938 3.47336 0.044050 -0.007472 -0.016099
5.85726 4.11193 10.79327 -0.244679 0.866235 -0.168822
8.26296 3.36034 5.36980 0.009611 0.069124 -0.090598
8.18983 3.44228 12.55493 -0.007088 -0.009360 0.003324
6.17059 6.58832 9.01652 -0.059604 -0.085286 0.100908
8.54518 5.86533 7.14066 0.077718 0.016090 0.013947
7.97669 6.37508 15.21179 -0.022556 -0.038821 -0.010335
5.89578 8.44666 3.45139 0.049492 -0.008953 0.000505
5.76001 8.98597 10.84576 0.414721 -0.653072 0.576587
8.36136 8.25931 5.29831 0.011286 0.002358 -0.110006
8.21962 8.33676 12.75291 0.002663 -0.016748 0.007376
9.41103 3.75870 15.25748 -0.004422 -0.001193 -0.005382
5.29924 2.09719 15.15787 0.017181 0.023909 -0.016203
5.51947 5.01240 16.21659 0.125210 -0.011719 0.073518
0.70693 0.14143 2.41478 -0.016820 -0.014988 0.022716
0.80354 0.27316 10.26625 -0.097054 -0.026240 0.006960
2.94701 2.33916 6.28181 0.005644 0.006265 0.037976
2.89110 1.80812 12.91870 -0.015211 0.021700 -0.021172
1.51405 2.61122 2.51433 0.000745 0.037638 0.011940
1.53129 2.68814 9.71572 -0.028390 -0.181729 -0.069332
4.08418 4.76374 6.26957 0.021604 -0.069029 -0.006145
3.51471 4.24033 13.92455 0.011575 0.013857 0.019433
4.54227 3.00340 4.30632 0.032536 -0.020735 0.012383
4.37915 3.64663 11.25426 -0.463356 -0.663862 1.101980
2.17960 4.23687 4.54798 -0.037344 0.019610 0.021391
1.95121 3.97029 12.01667 0.012274 0.006915 0.007465
2.61443 0.67776 8.34077 0.025072 -0.005738 -0.010537
1.47449 0.66721 14.93405 -0.000151 -0.000906 0.011135
0.14594 1.40314 7.86828 -0.034155 0.024265 -0.016751
8.73879 2.23714 15.43278 0.016296 -0.005735 0.000550
0.50429 5.06347 2.56386 -0.008642 -0.017666 0.024097
0.70026 5.12930 10.09721 -0.305201 0.182443 -0.507284
3.01379 7.22496 6.27768 -0.011999 0.051353 -0.008010
3.74278 6.71167 13.26970 -0.022459 -0.023446 -0.001264
1.62502 7.42434 2.49227 0.003444 0.007013 0.024715
1.41301 7.57706 9.64875 -0.049938 0.132176 -0.006940
4.11910 9.66193 6.27926 0.021238 -0.022235 0.027531
3.67806 9.21328 13.84256 -0.000735 -0.012709 -0.014872
4.65353 7.88023 4.34164 0.015575 0.004666 0.032640
4.29534 8.47306 11.32413 0.169433 -0.057489 -0.004267
2.28489 9.10392 4.49575 -0.011407 0.025973 0.035662
1.83883 8.36588 12.16414 0.019640 0.026973 0.019796
2.70938 5.61923 8.39061 0.073208 0.017963 -0.073747
0.28934 6.25201 7.65414 -0.020649 0.063487 -0.086882
8.94045 5.19959 15.92940 -0.020571 0.004053 0.005661
5.44646 9.61874 2.44216 0.012534 -0.010818 0.014759
5.61774 0.77526 10.33697 0.067830 -0.058527 0.260726
7.97477 1.89250 6.00260 -0.025533 0.022807 0.043181
7.66286 1.96348 13.03187 0.003984 0.019698 -0.017771
6.34807 2.30089 2.53032 -0.009280 0.026386 0.007417
6.42912 3.15709 9.60395 0.087106 -0.052333 0.208204
8.57548 4.32833 6.63677 -0.011530 -0.088804 -0.032410
9.03477 4.16238 13.72035 0.009881 -0.001693 0.000797
9.51132 3.20221 4.34874 0.052163 -0.032656 0.004743
9.23204 3.17467 11.40587 1.104272 -0.330654 -1.755778
6.98899 3.94268 4.55149 -0.044383 0.012725 0.015332
6.89405 4.24126 12.04806 -0.007029 -0.004654 -0.012029
7.40348 0.94330 8.42361 -0.098670 0.025791 0.087564
6.50793 0.95049 15.22390 0.009434 0.009448 -0.005752
4.96210 1.80524 7.91040 0.078942 0.018186 0.097781
3.83219 1.48851 15.48550 -0.027147 -0.007793 -0.011297
5.40975 4.75821 2.47045 -0.007767 -0.002446 -0.007660
5.73783 5.63544 10.25661 -0.197185 0.060821 -0.331923
8.05979 6.77225 5.88408 -0.033054 0.041240 0.007848
8.24209 6.99354 13.69784 0.011667 0.014175 -0.009962
6.38818 7.16377 2.51243 0.009216 0.017961 0.014541
6.32809 8.08806 9.62085 -0.015660 0.131708 -0.042073
8.67768 9.19784 6.59030 0.012420 -0.019969 0.023477
8.65594 9.53450 13.90243 0.009272 -0.013351 -0.009780
9.60864 8.12604 4.27782 0.060455 -0.026305 0.024023
9.13650 8.06737 11.37972 -0.633858 0.490763 1.548022
7.09137 8.85605 4.48321 -0.050711 0.037178 0.003552
6.76923 8.82096 12.15931 -0.001442 0.001375 0.000878
7.57319 6.05444 8.42243 -0.026543 -0.004868 0.000483
6.52635 5.63700 15.09198 0.006593 0.021596 -0.019872
5.07830 6.63346 7.82361 0.013675 0.023374 -0.041596
4.07991 5.71487 15.90805 -0.068901 0.048007 -0.027162
5.58735 3.37216 16.11650 -0.007891 -0.003300 -0.034159
5.24477 2.51926 13.55779 -0.008826 -0.018298 0.003712
8.05191 7.54709 16.35067 -0.003705 -0.010518 0.005139
1.18832 3.57246 15.79161 0.004863 0.001827 0.004554
1.73332 6.27633 14.83015 -0.012970 -0.019498 0.001666
5.92449 5.41416 17.75515 -0.018003 0.008725 -0.040913
3.55749 6.75273 18.73849 -0.301245 0.177409 0.112029
1.01464 1.08523 2.51103 0.003085 -0.016199 -0.013595
1.95568 2.89529 1.69761 0.007359 -0.015221 -0.005430
0.94436 5.95778 2.56480 0.010789 0.012293 -0.012048
2.05618 7.67303 1.65822 0.000084 -0.016183 0.000809
5.78160 0.81113 2.52924 0.002259 -0.015294 -0.027736
6.72430 2.56641 1.67514 0.000340 -0.011930 0.003908
5.78424 5.68039 2.53562 0.012989 0.019845 -0.010823
6.77779 7.41649 1.65929 0.004028 -0.018338 0.004769
6.00386 2.17343 13.03537 -0.005609 -0.002956 -0.012223
0.78709 0.11097 14.51675 0.011320 0.003749 0.000071
7.47375 8.32273 16.26685 -0.014056 -0.005123 -0.011692
1.47297 2.63793 15.84917 0.009871 -0.004748 0.002799
1.31576 5.93366 15.64064 0.023326 0.009933 0.036987
6.84484 5.27263 18.03422 -0.057233 0.020736 0.009255
4.41399 6.29660 18.77858 0.229684 -0.094134 0.012682
3.37381 6.76015 17.78257 -0.034465 0.013210 -0.001330
-----------------------------------------------------------------------------------
total drift: 0.072396 0.021946 0.001018
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2313615292 eV
energy without entropy= -847.2429573758 energy(sigma->0) = -847.23522681
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.530 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.472 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.970 0.492 2.087
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.515 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 2.052
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.468 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 0.901 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 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.992 0.005 4.229
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 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.983 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 4.215
100 1.240 2.964 0.010 4.214
101 1.250 2.938 0.016 4.203
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 0.163
117 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 108.14 239.33 16.13 363.59
total amount of memory used by VASP MPI-rank0 426172. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12106. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1048.160
User time (sec): 866.891
System time (sec): 181.269
Elapsed time (sec): 1050.681
Maximum memory used (kb): 946860.
Average memory used (kb): N/A
Minor page faults: 310476
Major page faults: 0
Voluntary context switches: 22928