./iterations/neb0_image01_iter56_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 14:58:09
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 0.818 0.655 0.649- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 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 0.216 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.566 0.514 0.693- 92 1.63 100 1.64 94 1.64 95 1.64
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.297 0.186 0.552- 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 0.595- 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 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.229 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 0.567- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 26 1.62 14 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.859 0.519- 14 1.63 12 1.64
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.917 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 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 0.152 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.845 0.717 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 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.67
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.669 0.579 0.645- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.679- 31 1.64 10 1.66
95 0.572 0.346 0.688- 30 1.62 31 1.64
96 0.539 0.260 0.579- 110 0.98 30 1.65
97 0.827 0.775 0.698- 112 0.97 24 1.64
98 0.122 0.367 0.674- 113 0.98 29 1.62
99 0.177 0.644 0.633- 114 0.97 10 1.63
100 0.609 0.554 0.759- 115 0.97 31 1.64
101 0.364 0.694 0.799- 117 0.96 116 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 0.557- 96 0.98
111 0.081 0.011 0.620- 45 0.98
112 0.767 0.854 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.133 0.609 0.667- 99 0.97
115 0.704 0.540 0.770- 100 0.97
116 0.452 0.645 0.801- 101 0.98
117 0.346 0.694 0.759- 101 0.96
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
0.301925290 0.087516540 0.608304150
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346256430 0.344106530 0.536056280
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331716280 0.588631680 0.618402100
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347964730 0.837506620 0.539410220
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814878780 0.121301760 0.616664840
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840290340 0.352982700 0.535857820
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818132070 0.654521800 0.649498960
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843338260 0.855361380 0.544396970
0.965544140 0.385776280 0.651269390
0.543543520 0.215590920 0.647269500
0.566451570 0.514208970 0.692975790
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297338680 0.185515910 0.551583050
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.361032200 0.435003680 0.594603060
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200262740 0.407248630 0.513011260
0.268303470 0.069554680 0.356021960
0.151495370 0.068376420 0.637536320
0.014977020 0.143995640 0.335854020
0.896921370 0.229436710 0.658720870
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.384102640 0.688740400 0.566519310
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377787050 0.945296240 0.590949020
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188853520 0.859418140 0.519236890
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917409010 0.533970750 0.679904600
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786263120 0.201208650 0.556190960
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926617270 0.427079970 0.585689280
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707442380 0.435128860 0.514223930
0.759774050 0.096805540 0.359557990
0.667696100 0.098015150 0.650010620
0.509230030 0.185260820 0.337651730
0.393353600 0.152293590 0.661137460
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.845014540 0.717487660 0.584792070
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887883260 0.978254740 0.593530680
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694660390 0.905310090 0.519009160
0.777189760 0.621330640 0.359507640
0.669014920 0.579224060 0.645000440
0.521155360 0.680751250 0.333947090
0.417984870 0.586847250 0.679374010
0.572380230 0.346077010 0.688363850
0.538704490 0.259613680 0.579088550
0.826826020 0.775252910 0.697911230
0.121585160 0.366744960 0.674166810
0.177370550 0.643904260 0.632648130
0.608772350 0.553528980 0.758547860
0.363627420 0.693658950 0.799161280
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
0.616034570 0.223266280 0.556711940
0.081039790 0.011325480 0.619686160
0.766966090 0.854498690 0.694405330
0.150998790 0.270888420 0.676585890
0.132684650 0.608908480 0.666851250
0.704038520 0.539919630 0.769530210
0.452133590 0.645211370 0.800996590
0.345612380 0.694452890 0.758739030
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
0.30192529 0.08751654 0.60830415
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34625643 0.34410653 0.53605628
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33171628 0.58863168 0.61840210
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34796473 0.83750662 0.53941022
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81487878 0.12130176 0.61666484
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84029034 0.35298270 0.53585782
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81813207 0.65452180 0.64949896
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84333826 0.85536138 0.54439697
0.96554414 0.38577628 0.65126939
0.54354352 0.21559092 0.64726950
0.56645157 0.51420897 0.69297579
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29733868 0.18551591 0.55158305
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36103220 0.43500368 0.59460306
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20026274 0.40724863 0.51301126
0.26830347 0.06955468 0.35602196
0.15149537 0.06837642 0.63753632
0.01497702 0.14399564 0.33585402
0.89692137 0.22943671 0.65872087
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38410264 0.68874040 0.56651931
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37778705 0.94529624 0.59094902
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18885352 0.85941814 0.51923689
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91740901 0.53397075 0.67990460
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78626312 0.20120865 0.55619096
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92661727 0.42707997 0.58568928
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70744238 0.43512886 0.51422393
0.75977405 0.09680554 0.35955799
0.66769610 0.09801515 0.65001062
0.50923003 0.18526082 0.33765173
0.39335360 0.15229359 0.66113746
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84501454 0.71748766 0.58479207
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88788326 0.97825474 0.59353068
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69466039 0.90531009 0.51900916
0.77718976 0.62133064 0.35950764
0.66901492 0.57922406 0.64500044
0.52115536 0.68075125 0.33394709
0.41798487 0.58684725 0.67937401
0.57238023 0.34607701 0.68836385
0.53870449 0.25961368 0.57908855
0.82682602 0.77525291 0.69791123
0.12158516 0.36674496 0.67416681
0.17737055 0.64390426 0.63264813
0.60877235 0.55352898 0.75854786
0.36362742 0.69365895 0.79916128
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
0.61603457 0.22326628 0.55671194
0.08103979 0.01132548 0.61968616
0.76696609 0.85449869 0.69440533
0.15099879 0.27088842 0.67658589
0.13268465 0.60890848 0.66685125
0.70403852 0.53991963 0.76953021
0.45213359 0.64521137 0.80099659
0.34561238 0.69445289 0.75873903
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94205664 0.85278917 14.25115497
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37403346 3.35308414 12.55855499
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23234958 5.73581545 14.48772651
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.39067968 8.16093251 12.63713002
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.94043959 1.18200317 14.44702654
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18805797 3.43957638 12.55390553
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97214069 6.37786987 15.21625380
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21775787 8.33491500 12.75395801
9.40857107 3.75912752 15.25773086
5.29646199 2.10078691 15.16402272
5.51968536 5.01061675 16.23481506
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89736325 1.80772639 12.92231119
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51801329 4.23881506 13.93017022
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95142422 3.96836097 12.01866364
2.61443487 0.67776306 8.34076855
1.47621936 0.66628172 14.93599689
0.14594088 1.40313959 7.86828051
8.73988884 2.23570472 15.43230175
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74281904 6.71130685 13.27223311
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68127791 9.21126906 13.84456454
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.84024913 8.37444537 12.16451570
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93952696 5.20318186 15.92858740
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66159945 1.96064147 13.03026383
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02925520 4.16160389 13.72134103
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89354493 4.24003485 12.04707368
7.40348147 0.94330416 8.42360953
6.50624446 0.95509099 15.22824080
4.96210037 1.80524071 7.91039668
3.83296335 1.48399747 15.48891685
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.23409208 6.99142936 13.70032148
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65181861 9.53242723 13.90504684
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76899313 8.82163122 12.15918052
7.57318572 6.05444458 8.42242995
6.51909547 5.64414459 15.11086391
5.07830460 6.63345802 7.82360556
4.07297833 5.71842740 15.91615691
5.57745612 3.37228513 16.12676800
5.24930894 2.52975877 13.56670124
8.05685732 7.55431244 16.35044096
1.18476471 3.57368025 15.79416429
1.72835540 6.27440916 14.82147794
5.93207259 5.39376351 17.77101653
3.54330194 6.75923478 18.72249474
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
6.00283798 2.17557808 13.04246918
0.78967765 0.11035910 14.51780906
7.47356301 8.32650867 16.26830586
1.47138053 2.63962345 15.85083772
1.29292169 5.93339908 15.62277769
6.86037663 5.26114965 18.02830751
4.40573438 6.28714606 18.76549179
3.36775763 6.76697119 17.77549520
--------------------------------------------------------------------------------------------------------
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 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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 1352
Maximum index for augmentation-charges 1351 (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) : 0.4231953E+04 (-0.2386395E+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 = 45930.18584360
-Hartree energ DENC = -76035.14672290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83309691
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00754214
eigenvalues EBANDS = -1935.97149412
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.95309776 eV
energy without entropy = 4231.96063990 energy(sigma->0) = 4231.95561181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662601E+04 (-0.4559607E+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 = 45930.18584360
-Hartree energ DENC = -76035.14672290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83309691
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02069005
eigenvalues EBANDS = -6598.60108992
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.64826585 eV
energy without entropy = -430.66895591 energy(sigma->0) = -430.65516254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128528E+03 (-0.5106371E+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 = 45930.18584360
-Hartree energ DENC = -76035.14672290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83309691
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01257931
eigenvalues EBANDS = -7111.44575340
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.50104008 eV
energy without entropy = -943.51361938 energy(sigma->0) = -943.50523318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1221837E+02 (-0.1217353E+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 = 45930.18584360
-Hartree energ DENC = -76035.14672290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83309691
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01246835
eigenvalues EBANDS = -7123.66401309
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.71941073 eV
energy without entropy = -955.73187908 energy(sigma->0) = -955.72356684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3951530E+00 (-0.3946123E+00)
number of electron 559.9999934 magnetization
augmentation part 51.8871782 magnetization
Broyden mixing:
rms(total) = 0.81249E+01 rms(broyden)= 0.81193E+01
rms(prec ) = 0.84366E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.18584360
-Hartree energ DENC = -76035.14672290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.83309691
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01243775
eigenvalues EBANDS = -7124.05913549
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.11456372 eV
energy without entropy = -956.12700147 energy(sigma->0) = -956.11870963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080682E+03 (-0.4710076E+02)
number of electron 559.9999946 magnetization
augmentation part 42.2434795 magnetization
Broyden mixing:
rms(total) = 0.37636E+01 rms(broyden)= 0.37613E+01
rms(prec ) = 0.37963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.18584360
-Hartree energ DENC = -77340.40686249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.81219758
PAW double counting = 45915.27030457 -45518.63764705
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5770.99891963
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.04631661 eV
energy without entropy = -848.05791242 energy(sigma->0) = -848.05018188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4680828E+00 (-0.1438002E+01)
number of electron 559.9999947 magnetization
augmentation part 41.5642941 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= 1.2792
1.2792 1.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.18584360
-Hartree energ DENC = -77548.65994630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.97101665
PAW double counting = 65577.46672149 -65180.50239182
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.76824426
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.57823381 eV
energy without entropy = -847.58982965 energy(sigma->0) = -847.58209909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3372735E+00 (-0.9556959E-01)
number of electron 559.9999947 magnetization
augmentation part 41.7777983 magnetization
Broyden mixing:
rms(total) = 0.59261E+00 rms(broyden)= 0.59259E+00
rms(prec ) = 0.60990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
1.0866 1.0866 2.5024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.18584360
-Hartree energ DENC = -77645.81822718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.95317113
PAW double counting = 75634.88705311 -75237.97640044
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.20116737
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.24096032 eV
energy without entropy = -847.25255616 energy(sigma->0) = -847.24482560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4611710E-01 (-0.4108744E-01)
number of electron 559.9999947 magnetization
augmentation part 41.7030831 magnetization
Broyden mixing:
rms(total) = 0.85714E-01 rms(broyden)= 0.85670E-01
rms(prec ) = 0.96280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
2.5210 1.0379 1.0379 1.4124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.18584360
-Hartree energ DENC = -77770.06749516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87050218
PAW double counting = 83479.49174658 -83083.15532145
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.24888580
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19484322 eV
energy without entropy = -847.20643906 energy(sigma->0) = -847.19870850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6400551E-02 (-0.7054668E-02)
number of electron 559.9999947 magnetization
augmentation part 41.6599705 magnetization
Broyden mixing:
rms(total) = 0.58740E-01 rms(broyden)= 0.58711E-01
rms(prec ) = 0.67031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3879
2.5545 1.6759 1.0281 1.0281 0.6528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.18584360
-Hartree energ DENC = -77793.22217165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41981014
PAW double counting = 83030.70281139 -82634.32978281
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.68652129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20124377 eV
energy without entropy = -847.21283961 energy(sigma->0) = -847.20510905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2101993E-03 (-0.6506365E-03)
number of electron 559.9999947 magnetization
augmentation part 41.6734286 magnetization
Broyden mixing:
rms(total) = 0.33040E-01 rms(broyden)= 0.33036E-01
rms(prec ) = 0.41973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
2.5001 2.2641 1.0303 1.0303 1.0193 1.0193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.18584360
-Hartree energ DENC = -77804.02293481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52461730
PAW double counting = 82818.27408088 -82421.81922255
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.07218482
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20103357 eV
energy without entropy = -847.21262941 energy(sigma->0) = -847.20489885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1435662E-02 (-0.7029295E-03)
number of electron 559.9999947 magnetization
augmentation part 41.6740962 magnetization
Broyden mixing:
rms(total) = 0.11712E-01 rms(broyden)= 0.11699E-01
rms(prec ) = 0.20798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5061
2.9619 2.5196 1.1487 1.1487 0.9005 0.9317 0.9317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.18584360
-Hartree energ DENC = -77820.98158255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66335862
PAW double counting = 82500.68849189 -82104.16722416
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.32012346
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20246923 eV
energy without entropy = -847.21406507 energy(sigma->0) = -847.20633451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3413473E-02 (-0.4356470E-03)
number of electron 559.9999947 magnetization
augmentation part 41.6792446 magnetization
Broyden mixing:
rms(total) = 0.13440E-01 rms(broyden)= 0.13434E-01
rms(prec ) = 0.17568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5051
3.1322 2.5403 1.1529 1.1529 1.1463 1.1463 0.8851 0.8851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.18584360
-Hartree energ DENC = -77833.55515895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73408587
PAW double counting = 82406.56693796 -82009.99783446
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5298.86852356
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20588270 eV
energy without entropy = -847.21747855 energy(sigma->0) = -847.20974798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4017372E-02 (-0.2818271E-03)
number of electron 559.9999947 magnetization
augmentation part 41.6784800 magnetization
Broyden mixing:
rms(total) = 0.93552E-02 rms(broyden)= 0.93469E-02
rms(prec ) = 0.12234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6055
3.5169 2.4371 2.2461 1.1395 1.1395 0.8935 1.0315 1.0225 1.0225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.18584360
-Hartree energ DENC = -77840.78760075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75996847
PAW double counting = 82456.23190979 -82059.66290555
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5291.66588247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20990007 eV
energy without entropy = -847.22149592 energy(sigma->0) = -847.21376536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4921055E-02 (-0.1247729E-03)
number of electron 559.9999947 magnetization
augmentation part 41.6764556 magnetization
Broyden mixing:
rms(total) = 0.36524E-02 rms(broyden)= 0.36462E-02
rms(prec ) = 0.54000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7167
4.8424 2.7792 2.4843 1.0801 1.0801 1.0870 1.0870 0.9233 0.9233 0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.18584360
-Hartree energ DENC = -77849.43239659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79391508
PAW double counting = 82555.35510252 -82158.79396200
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5283.05209058
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21482113 eV
energy without entropy = -847.22641697 energy(sigma->0) = -847.21868641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2181459E-02 (-0.4004323E-04)
number of electron 559.9999947 magnetization
augmentation part 41.6751853 magnetization
Broyden mixing:
rms(total) = 0.36678E-02 rms(broyden)= 0.36665E-02
rms(prec ) = 0.43306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7138
5.3467 2.8269 2.4698 1.0191 1.0191 1.0256 1.0256 1.1816 1.1291 0.8518
0.9568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.18584360
-Hartree energ DENC = -77853.43245265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79806753
PAW double counting = 82569.65036452 -82173.09324404
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5279.05434839
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21700259 eV
energy without entropy = -847.22859843 energy(sigma->0) = -847.22086787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1045765E-02 (-0.1940012E-04)
number of electron 559.9999947 magnetization
augmentation part 41.6753861 magnetization
Broyden mixing:
rms(total) = 0.24830E-02 rms(broyden)= 0.24814E-02
rms(prec ) = 0.29549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7295
5.6610 2.8293 2.4570 1.3458 1.3458 1.2721 1.0557 1.0557 0.8758 0.8758
0.9902 0.9902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.18584360
-Hartree energ DENC = -77854.50753834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79316187
PAW double counting = 82554.27212433 -82157.71550213
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.97490452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21804835 eV
energy without entropy = -847.22964420 energy(sigma->0) = -847.22191364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.7314796E-03 (-0.2718950E-05)
number of electron 559.9999947 magnetization
augmentation part 41.6756209 magnetization
Broyden mixing:
rms(total) = 0.13467E-02 rms(broyden)= 0.13465E-02
rms(prec ) = 0.17164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8729
6.9032 3.2421 2.5389 2.4742 0.9661 0.9661 1.1793 1.1793 1.0450 1.0450
0.8654 0.9713 0.9713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.18584360
-Hartree energ DENC = -77855.18223409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78999092
PAW double counting = 82543.81054783 -82147.25472503
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5277.29696989
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21877983 eV
energy without entropy = -847.23037568 energy(sigma->0) = -847.22264512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5550959E-03 (-0.4061851E-05)
number of electron 559.9999947 magnetization
augmentation part 41.6759613 magnetization
Broyden mixing:
rms(total) = 0.73134E-03 rms(broyden)= 0.73064E-03
rms(prec ) = 0.87641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8615
7.1045 3.4144 2.6132 2.4807 1.2505 1.2505 0.9869 0.9869 1.0305 1.0305
0.8703 0.8703 1.0859 1.0859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.18584360
-Hartree energ DENC = -77855.89259640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78737027
PAW double counting = 82536.78379951 -82140.22874065
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.58377809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21933493 eV
energy without entropy = -847.23093077 energy(sigma->0) = -847.22320021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.9502969E-04 (-0.3285161E-05)
number of electron 559.9999947 magnetization
augmentation part 41.6756830 magnetization
Broyden mixing:
rms(total) = 0.68987E-03 rms(broyden)= 0.68870E-03
rms(prec ) = 0.76519E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8205
7.3590 3.5425 2.8055 2.4770 1.2593 1.2593 0.9824 0.9824 1.1243 1.1243
0.9094 0.9094 0.9584 0.8072 0.8072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.18584360
-Hartree energ DENC = -77856.02798958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79025643
PAW double counting = 82538.32681490 -82141.77156985
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.45155230
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21942996 eV
energy without entropy = -847.23102580 energy(sigma->0) = -847.22329524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3296122E-04 (-0.3408379E-06)
number of electron 559.9999947 magnetization
augmentation part 41.6758337 magnetization
Broyden mixing:
rms(total) = 0.59620E-03 rms(broyden)= 0.59616E-03
rms(prec ) = 0.64465E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8230
7.4125 3.7478 2.8206 2.4504 1.5953 1.2750 1.2750 1.0546 1.0546 0.8588
0.9007 0.9007 0.9748 0.9748 0.9361 0.9361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.18584360
-Hartree energ DENC = -77856.07643839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78992357
PAW double counting = 82537.64643621 -82141.09014296
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.40385179
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21946292 eV
energy without entropy = -847.23105877 energy(sigma->0) = -847.22332820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1973961E-04 (-0.2057291E-06)
number of electron 559.9999947 magnetization
augmentation part 41.6758644 magnetization
Broyden mixing:
rms(total) = 0.27925E-03 rms(broyden)= 0.27914E-03
rms(prec ) = 0.31446E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9041
7.8332 4.6806 2.9334 2.4925 2.2224 1.2515 1.2515 0.9881 0.9881 0.9649
0.9649 1.0104 1.0104 1.0234 1.0234 0.8652 0.8652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.18584360
-Hartree energ DENC = -77856.11730237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79051832
PAW double counting = 82539.83308022 -82143.27626293
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.36412633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21948266 eV
energy without entropy = -847.23107851 energy(sigma->0) = -847.22334794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8617259E-05 (-0.1627499E-06)
number of electron 559.9999947 magnetization
augmentation part 41.6758644 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45930.18584360
-Hartree energ DENC = -77856.18045556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79114663
PAW double counting = 82540.40590975 -82143.84881695
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5276.30188558
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21949128 eV
energy without entropy = -847.23108712 energy(sigma->0) = -847.22335656
--------------------------------------------------------------------------------------------------------
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 -90.3106 2 -90.2992 3 -90.2423 4 -89.9483 5 -90.0589
6 -90.2173 7 -90.4225 8 -90.1719 9 -90.2377 10 -90.2083
11 -89.9190 12 -90.4414 13 -90.2040 14 -90.3727 15 -90.4601
16 -90.2806 17 -91.1930 18 -89.9649 19 -90.4030 20 -90.1889
21 -90.4785 22 -90.2424 23 -90.1684 24 -90.6528 25 -89.9422
26 -90.5906 27 -90.1822 28 -91.2019 29 -90.7857 30 -90.7027
31 -90.5020 32 -75.4333 33 -76.3252 34 -76.1492 35 -75.9982
36 -76.4489 37 -76.1214 38 -76.1399 39 -75.9542 40 -76.0575
41 -76.2392 42 -76.0649 43 -75.6970 44 -76.1961 45 -76.3128
46 -76.1973 47 -76.7550 48 -75.4630 49 -75.9626 50 -76.0986
51 -76.2135 52 -76.4129 53 -76.1944 54 -76.1571 55 -76.2151
56 -76.0441 57 -76.3525 58 -76.0438 59 -76.3556 60 -76.1139
61 -76.0656 62 -76.5057 63 -75.4657 64 -76.5208 65 -76.1316
66 -76.9464 67 -76.5048 68 -76.4343 69 -76.1136 70 -76.6036
71 -76.0675 72 -76.3745 73 -76.0527 74 -76.5567 75 -76.2747
76 -76.7845 77 -76.2914 78 -76.3969 79 -75.4930 80 -76.1124
81 -76.0845 82 -76.5195 83 -76.4855 84 -76.2472 85 -76.1575
86 -76.9573 87 -76.0421 88 -76.5380 89 -76.0343 90 -76.4957
91 -76.1771 92 -76.3016 93 -76.1872 94 -76.2712 95 -76.6249
96 -76.6067 97 -76.2913 98 -76.4041 99 -76.0587 100 -76.4888
101 -74.6900 102 -38.9211 103 -40.6579 104 -38.9566 105 -40.6056
106 -38.9391 107 -40.7107 108 -38.9682 109 -40.6878 110 -40.5016
111 -40.3205 112 -40.5596 113 -40.2956 114 -40.1750 115 -40.7184
116 -38.5116 117 -38.8687
E-fermi : -1.2057 XC(G=0): -6.1499 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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251 -3.2641 2.00000
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254 -3.2148 2.00000
255 -3.1977 2.00000
256 -3.1692 2.00000
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258 -3.1309 2.00000
259 -3.0994 2.00000
260 -3.0799 2.00000
261 -3.0762 2.00000
262 -3.0531 2.00000
263 -3.0286 2.00000
264 -3.0050 2.00000
265 -2.9933 2.00000
266 -2.9827 2.00000
267 -2.9659 2.00000
268 -2.9465 2.00000
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270 -2.8408 2.00000
271 -2.8050 2.00000
272 -2.7468 2.00000
273 -2.7178 2.00000
274 -2.6896 2.00000
275 -2.6533 2.00000
276 -2.5568 2.00000
277 -2.4981 2.00000
278 -2.4504 2.00000
279 -2.4204 2.00000
280 -1.3740 1.99992
281 2.5518 -0.00000
282 3.1383 -0.00000
283 3.6253 -0.00000
284 4.0214 -0.00000
285 4.3753 0.00000
286 4.4666 0.00000
287 4.4969 0.00000
288 4.5703 0.00000
289 4.6134 0.00000
290 4.8128 0.00000
291 4.8409 0.00000
292 5.1080 0.00000
293 5.1607 0.00000
294 5.1926 0.00000
295 5.2392 0.00000
296 5.2902 0.00000
297 5.3664 0.00000
298 5.3792 0.00000
299 5.4547 0.00000
300 5.4868 0.00000
301 5.5916 0.00000
302 5.6416 0.00000
303 5.7133 0.00000
304 5.7170 0.00000
305 5.8511 0.00000
306 5.9079 0.00000
307 5.9943 0.00000
308 6.0332 0.00000
309 6.0888 0.00000
310 6.1202 0.00000
311 6.1910 0.00000
312 6.2223 0.00000
313 6.2525 0.00000
314 6.2680 0.00000
315 6.3374 0.00000
316 6.3481 0.00000
317 6.3648 0.00000
318 6.4104 0.00000
319 6.4528 0.00000
320 6.5134 0.00000
321 6.5484 0.00000
322 6.5579 0.00000
323 6.5817 0.00000
324 6.5941 0.00000
325 6.6328 0.00000
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335 6.8801 0.00000
336 6.9247 0.00000
337 6.9937 0.00000
338 6.9970 0.00000
339 7.0386 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9536 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
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.413 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.200 0.018 0.073 -0.082 -0.008 -0.032
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0.018 -0.012 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.073 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.004 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.004 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57598.63416 57534.75696-69203.39383 -99.88619 441.10655 -168.95264
Hartree 67536.67113 67237.11343-56917.48370 -7.05773 466.45786 -110.52421
E(xc) -2610.95875 -2609.46924 -2611.08017 0.53730 -0.15261 -0.34600
Local ************************118219.39173 109.20551 -926.75000 250.18141
n-local -800.16236 -795.30050 -780.78374 -10.89855 -4.11332 -0.27054
augment 335.35392 332.15799 329.59817 1.11933 1.57547 1.88499
Kinetic 10531.36772 10479.19031 10439.59494 15.01701 23.67629 26.87018
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.3822147 -24.8404225 -40.5593951 8.0366765 1.8002418 -1.1568167
in kB -13.2396364 -17.8911066 -29.2125651 5.7883490 1.2966091 -0.8331876
external PRESSURE = -20.1144360 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
-----------------------------------------------------------------------------------------------
0.488E+01 0.112E+02 0.735E+02 -.441E+01 -.103E+02 -.734E+02 -.455E+00 -.757E+00 -.339E-01 -.268E-04 -.121E-03 -.246E-03
0.233E+01 0.783E+01 0.231E+03 -.250E+01 -.762E+01 -.231E+03 0.770E-01 -.258E+00 -.307E+00 -.131E-04 -.548E-04 0.172E-03
0.449E+02 0.564E+02 -.459E+03 -.449E+02 -.574E+02 0.459E+03 0.477E-02 0.105E+01 0.402E+00 0.423E-05 -.305E-03 0.424E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.994E-04 -.530E-04 0.175E-03
0.184E+02 0.150E+00 -.775E+02 -.156E+02 0.127E+01 0.781E+02 -.290E+01 -.882E+00 -.114E+01 -.103E-03 -.742E-04 -.466E-03
0.814E+01 0.285E+00 0.375E+03 -.797E+01 -.101E+00 -.375E+03 -.188E+00 -.170E+00 0.289E+00 -.725E-04 -.360E-04 0.377E-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 0.257E-03 -.335E-03 0.128E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.203E-04 0.351E-05 -.157E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.304E-05 -.649E-04 -.159E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.119E-04 0.122E-04 0.145E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.718E-05 0.706E-04 -.109E-03
-.353E+02 0.367E+02 -.268E+02 0.412E+02 -.394E+02 0.224E+02 -.589E+01 0.274E+01 0.433E+01 -.209E-04 -.462E-04 0.252E-04
0.455E+02 0.544E+02 -.973E+02 -.514E+02 -.590E+02 0.940E+02 0.583E+01 0.463E+01 0.328E+01 -.140E-04 -.113E-03 0.763E-04
0.465E+02 -.768E+02 -.146E+03 -.514E+02 0.835E+02 0.146E+03 0.491E+01 -.670E+01 0.437E+00 -.920E-04 -.891E-05 0.138E-03
-.258E+02 0.752E+02 -.164E+03 0.284E+02 -.829E+02 0.165E+03 -.257E+01 0.774E+01 -.590E+00 0.470E-04 -.610E-04 0.277E-03
0.319E+02 -.218E+00 -.203E+03 -.357E+02 -.254E+01 0.210E+03 0.389E+01 0.276E+01 -.678E+01 0.245E-05 0.565E-04 0.371E-03
-.873E+02 0.105E+02 -.166E+03 0.951E+02 -.115E+02 0.168E+03 -.787E+01 0.102E+01 -.243E+01 -.471E-04 0.776E-04 0.124E-03
-.548E+02 0.230E+02 -.123E+03 0.615E+02 -.266E+02 0.124E+03 -.700E+01 0.380E+01 -.554E+00 -.168E-03 0.884E-04 0.117E-03
0.341E+02 -.236E+02 -.527E+02 -.360E+02 0.238E+02 0.438E+02 0.174E+01 -.163E+00 0.840E+01 -.638E-04 0.694E-04 0.282E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.186E+02 0.102E+03 -.455E-12 0.323E-12 -.102E-11 0.137E+03 0.187E+02 -.102E+03 -.578E-03 0.874E-03 0.259E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.019844 0.090242 0.063406
3.65212 1.18156 7.18930 -0.085531 -0.053660 -0.084100
2.94206 0.85279 14.25115 0.011326 0.004668 0.019937
0.98910 3.84707 3.50002 -0.006733 -0.017618 -0.035610
0.92085 3.69558 10.83033 -0.033384 0.534511 -0.575088
3.43530 3.58730 5.34971 -0.010839 0.013073 -0.086230
3.37403 3.35308 12.55855 -0.033915 -0.023204 -0.010224
1.26609 6.12413 8.94221 -0.112383 -0.223040 0.237090
3.70954 6.05660 7.17783 -0.033436 0.002479 0.035958
3.23235 5.73582 14.48773 0.031431 -0.037968 0.029681
1.11662 8.70475 3.42756 0.001099 -0.009451 -0.043578
0.87078 8.50959 10.85368 0.428602 -0.254256 -0.028286
3.51474 8.46827 5.34655 -0.020541 -0.032179 -0.095272
3.39068 8.16093 12.63713 -0.022808 0.065554 -0.021590
6.09869 1.66134 9.05363 0.034886 -0.040961 -0.232979
8.48284 0.93746 7.21389 0.067570 -0.037151 -0.119184
7.94044 1.18200 14.44703 -0.017895 0.001862 0.029224
5.82459 3.56938 3.47336 0.043870 -0.007658 -0.016086
5.85726 4.11193 10.79327 -0.261272 0.861246 -0.193781
8.26296 3.36034 5.36980 0.009245 0.068243 -0.090748
8.18806 3.43958 12.55391 0.009168 0.003202 0.017215
6.17059 6.58832 9.01652 -0.060611 -0.082877 0.101677
8.54518 5.86533 7.14066 0.075371 0.015559 0.012752
7.97214 6.37787 15.21625 -0.008805 -0.009479 -0.001198
5.89578 8.44666 3.45139 0.049346 -0.008975 0.000485
5.76001 8.98597 10.84576 0.401942 -0.652567 0.574559
8.36136 8.25931 5.29831 0.011053 0.003033 -0.110017
8.21776 8.33492 12.75396 0.009174 -0.006242 0.008011
9.40857 3.75913 15.25773 -0.008445 -0.002693 -0.005113
5.29646 2.10079 15.16402 0.033999 -0.014107 -0.023624
5.51969 5.01062 16.23482 -0.227276 0.071971 -0.161372
0.70693 0.14143 2.41478 -0.016970 -0.015087 0.022699
0.80354 0.27316 10.26625 -0.103445 -0.021594 -0.004973
2.94701 2.33916 6.28181 0.005394 0.006774 0.037431
2.89736 1.80773 12.92231 -0.013194 0.029861 -0.030200
1.51405 2.61122 2.51433 0.000596 0.037603 0.011902
1.53129 2.68814 9.71572 -0.029872 -0.176666 -0.067988
4.08418 4.76374 6.26957 0.021200 -0.068678 -0.005789
3.51801 4.23882 13.93017 -0.020569 0.037605 -0.009059
4.54227 3.00340 4.30632 0.032394 -0.020678 0.012303
4.37915 3.64663 11.25426 -0.472668 -0.666407 1.132864
2.17960 4.23687 4.54798 -0.037558 0.019703 0.021372
1.95142 3.96836 12.01866 0.017491 -0.000512 0.001738
2.61443 0.67776 8.34077 0.025315 -0.005504 -0.011794
1.47622 0.66628 14.93600 0.003707 0.001835 0.006168
0.14594 1.40314 7.86828 -0.035005 0.024943 -0.018386
8.73989 2.23570 15.43230 -0.000045 0.002766 -0.005051
0.50429 5.06347 2.56386 -0.008779 -0.017705 0.024054
0.70026 5.12930 10.09721 -0.301407 0.178852 -0.498211
3.01379 7.22496 6.27768 -0.012464 0.050786 -0.007567
3.74282 6.71131 13.27223 -0.026474 -0.039644 -0.012720
1.62502 7.42434 2.49227 0.003313 0.006887 0.024639
1.41301 7.57706 9.64875 -0.048380 0.130934 0.004869
4.11910 9.66193 6.27926 0.021006 -0.022861 0.026935
3.68128 9.21127 13.84456 -0.011023 -0.007012 -0.018600
4.65353 7.88023 4.34164 0.015327 0.004467 0.032623
4.29534 8.47306 11.32413 0.155641 -0.073915 0.022674
2.28489 9.10392 4.49575 -0.011666 0.025764 0.035572
1.84025 8.37445 12.16452 0.013266 -0.011087 0.018467
2.70938 5.61923 8.39061 0.071074 0.018262 -0.072047
0.28934 6.25201 7.65414 -0.019172 0.063675 -0.084382
8.93953 5.20318 15.92859 -0.008378 -0.039059 0.005773
5.44646 9.61874 2.44216 0.012336 -0.010911 0.014739
5.61774 0.77526 10.33697 0.068217 -0.057154 0.258498
7.97477 1.89250 6.00260 -0.025756 0.023142 0.042675
7.66160 1.96064 13.03026 0.004544 0.013674 -0.007891
6.34807 2.30089 2.53032 -0.009460 0.026354 0.007418
6.42912 3.15709 9.60395 0.086306 -0.053051 0.204949
8.57548 4.32833 6.63677 -0.011332 -0.088148 -0.031942
9.02926 4.16160 13.72134 0.011807 -0.003034 -0.003046
9.51132 3.20221 4.34874 0.052048 -0.032582 0.004707
9.23204 3.17467 11.40587 1.102135 -0.330150 -1.747270
6.98899 3.94268 4.55149 -0.044486 0.012793 0.015381
6.89354 4.24003 12.04707 0.005551 0.002305 0.006822
7.40348 0.94330 8.42361 -0.098205 0.025673 0.086752
6.50624 0.95509 15.22824 0.026003 0.001326 -0.016544
4.96210 1.80524 7.91040 0.078354 0.018236 0.096690
3.83296 1.48400 15.48892 -0.036772 0.004499 -0.008711
5.40975 4.75821 2.47045 -0.007975 -0.002472 -0.007635
5.73783 5.63544 10.25661 -0.196989 0.061545 -0.331634
8.05979 6.77225 5.88408 -0.032923 0.040793 0.008279
8.23409 6.99143 13.70032 0.012678 0.030565 -0.045523
6.38818 7.16377 2.51243 0.009011 0.017902 0.014554
6.32809 8.08806 9.62085 -0.013599 0.129574 -0.043962
8.67768 9.19784 6.59030 0.012293 -0.020654 0.023098
8.65182 9.53243 13.90505 0.012625 -0.012740 -0.014936
9.60864 8.12604 4.27782 0.060288 -0.026503 0.024029
9.13650 8.06737 11.37972 -0.651760 0.475319 1.589700
7.09137 8.85605 4.48321 -0.050853 0.036997 0.003526
6.76899 8.82163 12.15918 -0.001673 -0.006288 -0.001127
7.57319 6.05444 8.42243 -0.025710 -0.005303 0.000308
6.51910 5.64414 15.11086 0.057506 0.020885 -0.059101
5.07830 6.63346 7.82361 0.012992 0.022797 -0.041880
4.07298 5.71843 15.91616 0.144566 -0.066421 0.017862
5.57746 3.37229 16.12677 0.024306 -0.005320 -0.020601
5.24931 2.52976 13.56670 -0.023005 -0.012092 -0.031875
8.05686 7.55431 16.35044 -0.015912 -0.021727 0.007080
1.18476 3.57368 15.79416 0.014005 0.006279 0.003377
1.72836 6.27441 14.82148 0.011465 -0.009775 -0.027264
5.93207 5.39376 17.77102 -0.003847 0.072012 0.067292
3.54330 6.75923 18.72249 0.358109 -0.132429 0.646843
1.01464 1.08523 2.51103 0.002901 -0.016281 -0.013605
1.95568 2.89529 1.69761 0.007169 -0.015314 -0.005408
0.94436 5.95778 2.56480 0.010596 0.012231 -0.012057
2.05618 7.67303 1.65822 -0.000132 -0.016202 0.000858
5.78160 0.81113 2.52924 0.002101 -0.015336 -0.027751
6.72430 2.56641 1.67514 0.000182 -0.011996 0.003860
5.78424 5.68039 2.53562 0.012854 0.019799 -0.010858
6.77779 7.41649 1.65929 0.003892 -0.018418 0.004703
6.00284 2.17558 13.04247 0.003165 -0.009856 -0.016566
0.78968 0.11036 14.51781 -0.004221 -0.004412 -0.002594
7.47356 8.32651 16.26831 -0.008679 -0.005622 -0.007363
1.47138 2.63962 15.85084 0.005289 -0.002378 0.000633
1.29292 5.93340 15.62278 0.049272 0.000885 0.056369
6.86038 5.26115 18.02831 -0.064443 0.036075 0.046866
4.40573 6.28715 18.76549 -0.298503 0.201126 0.017377
3.36776 6.76697 17.77550 -0.151030 0.023919 -0.529331
-----------------------------------------------------------------------------------
total drift: 0.092557 0.029360 0.003367
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2194912771 eV
energy without entropy= -847.2310871226 energy(sigma->0) = -847.22335656
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.968 0.491 2.082
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.512 2.115
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.469 2.032
25 0.629 0.982 0.500 2.112
26 0.616 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.440 1.941
29 0.624 0.959 0.477 2.060
30 0.627 0.975 0.492 2.094
31 0.625 0.970 0.491 2.086
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.000 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
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 2.988 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 2.991 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 2.997 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 2.969 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 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 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.984 0.006 4.231
93 1.231 3.007 0.005 4.242
94 1.238 2.969 0.006 4.213
95 1.233 2.989 0.005 4.227
96 1.243 2.987 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.243 2.961 0.011 4.215
100 1.240 2.965 0.010 4.216
101 1.250 2.937 0.016 4.202
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 0.148 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 0.151 0.006 0.000 0.157
116 0.153 0.006 0.000 0.159
117 0.160 0.006 0.000 0.167
--------------------------------------------------
tot 108.13 239.32 16.12 363.57
total amount of memory used by VASP MPI-rank0 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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): 1073.494
User time (sec): 884.784
System time (sec): 188.710
Elapsed time (sec): 1074.720
Maximum memory used (kb): 939320.
Average memory used (kb): N/A
Minor page faults: 298338
Major page faults: 0
Voluntary context switches: 23562