./iterations/neb0_image01_iter37_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 07:55:06
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.087 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 0.588 0.619- 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 1.63 55 1.63 59 1.64
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 0.650- 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 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.216 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.567 0.514 0.694- 92 1.63 100 1.63 95 1.64 94 1.65
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.298 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 0.152 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 0.383 0.688 0.566- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.861 0.519- 12 1.64 14 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 0.926 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 0.099 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 0.844 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 0.887 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 0.694 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.668 0.580 0.646- 31 1.63 24 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.680- 31 1.65 10 1.66
95 0.571 0.346 0.689- 30 1.62 31 1.64
96 0.539 0.261 0.579- 110 0.98 30 1.65
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.177 0.642 0.632- 114 0.97 10 1.63
100 0.610 0.551 0.759- 115 0.97 31 1.63
101 0.363 0.694 0.799- 117 0.98 116 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 0.082 0.011 0.620- 45 0.98
112 0.767 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.131 0.609 0.666- 99 0.97
115 0.706 0.539 0.770- 100 0.97
116 0.451 0.645 0.801- 101 0.98
117 0.343 0.696 0.758- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.302173070 0.087494940 0.608434660
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346174240 0.344276760 0.536115900
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332072140 0.588392690 0.618616980
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347598020 0.837607830 0.539414560
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814640200 0.121167800 0.616710090
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840144120 0.352607980 0.535863790
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817927160 0.654913080 0.649617450
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843104060 0.855280750 0.544358870
0.965312910 0.385711630 0.651305770
0.543221440 0.216039770 0.647528480
0.566563710 0.514277880 0.693785460
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297794340 0.185527160 0.551724070
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.361017530 0.434784860 0.594774340
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200178820 0.407118570 0.513036590
0.268303470 0.069554680 0.356021960
0.151834220 0.068171740 0.637712610
0.014977020 0.143995640 0.335854020
0.897135590 0.229218440 0.658635800
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.382591180 0.688359950 0.566307150
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377906840 0.945250780 0.591003720
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188528550 0.861050420 0.519362880
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916712810 0.533797820 0.679884300
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786078580 0.200790490 0.556176490
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926081930 0.426983680 0.585755720
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707426050 0.434985930 0.514237950
0.759774050 0.096805540 0.359557990
0.667585870 0.098770250 0.650250040
0.509230030 0.185260820 0.337651730
0.393369190 0.152010800 0.661343940
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.843836260 0.717389970 0.584755280
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887444740 0.978005550 0.593616880
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694492130 0.905246620 0.518999090
0.777189760 0.621330640 0.359507640
0.668360320 0.580380130 0.645879680
0.521155360 0.680751250 0.333947090
0.417587740 0.587387670 0.679702780
0.570952620 0.346452620 0.688730770
0.538925780 0.260845420 0.579458880
0.826935780 0.775783700 0.697953540
0.121332480 0.366992230 0.674311580
0.177144140 0.642442470 0.631987200
0.609914910 0.550898040 0.759386090
0.362780270 0.694207790 0.798892270
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
0.615677270 0.223474120 0.557056580
0.081513360 0.011259600 0.619725570
0.766695950 0.854756710 0.694364920
0.150841930 0.271125570 0.676644040
0.130612940 0.609355980 0.666010160
0.705772750 0.538982210 0.769594830
0.450734220 0.644993890 0.801044260
0.342970370 0.695934430 0.758075560
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
0.30217307 0.08749494 0.60843466
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34617424 0.34427676 0.53611590
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33207214 0.58839269 0.61861698
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34759802 0.83760783 0.53941456
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81464020 0.12116780 0.61671009
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84014412 0.35260798 0.53586379
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81792716 0.65491308 0.64961745
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84310406 0.85528075 0.54435887
0.96531291 0.38571163 0.65130577
0.54322144 0.21603977 0.64752848
0.56656371 0.51427788 0.69378546
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29779434 0.18552716 0.55172407
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36101753 0.43478486 0.59477434
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20017882 0.40711857 0.51303659
0.26830347 0.06955468 0.35602196
0.15183422 0.06817174 0.63771261
0.01497702 0.14399564 0.33585402
0.89713559 0.22921844 0.65863580
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38259118 0.68835995 0.56630715
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37790684 0.94525078 0.59100372
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18852855 0.86105042 0.51936288
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91671281 0.53379782 0.67988430
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78607858 0.20079049 0.55617649
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92608193 0.42698368 0.58575572
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70742605 0.43498593 0.51423795
0.75977405 0.09680554 0.35955799
0.66758587 0.09877025 0.65025004
0.50923003 0.18526082 0.33765173
0.39336919 0.15201080 0.66134394
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84383626 0.71738997 0.58475528
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88744474 0.97800555 0.59361688
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69449213 0.90524662 0.51899909
0.77718976 0.62133064 0.35950764
0.66836032 0.58038013 0.64587968
0.52115536 0.68075125 0.33394709
0.41758774 0.58738767 0.67970278
0.57095262 0.34645262 0.68873077
0.53892578 0.26084542 0.57945888
0.82693578 0.77578370 0.69795354
0.12133248 0.36699223 0.67431158
0.17714414 0.64244247 0.63198720
0.60991491 0.55089804 0.75938609
0.36278027 0.69420779 0.79889227
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
0.61567727 0.22347412 0.55705658
0.08151336 0.01125960 0.61972557
0.76669595 0.85475671 0.69436492
0.15084193 0.27112557 0.67664404
0.13061294 0.60935598 0.66601016
0.70577275 0.53898221 0.76959483
0.45073422 0.64499389 0.80104426
0.34297037 0.69593443 0.75807556
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94447109 0.85257869 14.25421252
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37323257 3.35474292 12.55995175
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23581720 5.73348666 14.49276065
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38710634 8.16191873 12.63723170
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93811479 1.18069782 14.44808664
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18663315 3.43592499 12.55404540
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97014398 6.38168262 15.21902974
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21547575 8.33412932 12.75306541
9.40631790 3.75849755 15.25858316
5.29332354 2.10516065 15.17009002
5.52077809 5.01128823 16.25378375
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90180334 1.80783602 12.92561496
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51787034 4.23668281 13.93418291
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95060648 3.96709362 12.01925706
2.61443487 0.67776306 8.34076855
1.47952123 0.66428725 14.94012696
0.14594088 1.40313959 7.86828051
8.74197627 2.23357783 15.43030876
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.72809089 6.70759963 13.26726269
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68244518 9.21082608 13.84584603
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83708252 8.39035083 12.16746736
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93274297 5.20149677 15.92811182
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65980123 1.95656679 13.02992483
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02403867 4.16066561 13.72289757
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89338581 4.23864210 12.04740214
7.40348147 0.94330416 8.42360953
6.50517034 0.96244892 15.23384986
4.96210037 1.80524071 7.91039668
3.83311527 1.48124188 15.49375420
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.22261055 6.99047743 13.69945958
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64754553 9.52999904 13.90706631
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76735355 8.82101274 12.15894460
7.57318572 6.05444458 8.42242995
6.51271683 5.65540971 15.13146246
5.07830460 6.63345802 7.82360556
4.06910857 5.72369342 15.92385922
5.56354503 3.37594519 16.13536409
5.25146526 2.54176124 13.57537721
8.05792686 7.55948462 16.35143219
1.18230251 3.57608973 15.79755592
1.72614919 6.26016501 14.80599389
5.94320606 5.36812679 17.79065431
3.53504704 6.76458285 18.71619246
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
5.99935634 2.17760334 13.05054330
0.79429226 0.10971715 14.51873234
7.47093068 8.32902290 16.26735915
1.46985204 2.64193431 15.85220004
1.27273428 5.93775966 15.60307291
6.87727552 5.25201513 18.02982141
4.39209847 6.28502686 18.76660859
3.34201304 6.78140778 17.75995164
--------------------------------------------------------------------------------------------------------
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 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. 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 1348
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) : 0.4231425E+04 (-0.2386355E+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 = 45860.31290747
-Hartree energ DENC = -75965.71067928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79925419
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00877684
eigenvalues EBANDS = -1936.02783475
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.42478720 eV
energy without entropy = 4231.43356404 energy(sigma->0) = 4231.42771282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662160E+04 (-0.4559083E+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 = 45860.31290747
-Hartree energ DENC = -75965.71067928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79925419
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01756080
eigenvalues EBANDS = -6598.21417543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.73521585 eV
energy without entropy = -430.75277664 energy(sigma->0) = -430.74106945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5127684E+03 (-0.5105599E+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 = 45860.31290747
-Hartree energ DENC = -75965.71067928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79925419
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01189118
eigenvalues EBANDS = -7110.97692049
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.50363053 eV
energy without entropy = -943.51552170 energy(sigma->0) = -943.50759425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1221726E+02 (-0.1217240E+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 = 45860.31290747
-Hartree energ DENC = -75965.71067928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79925419
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01184607
eigenvalues EBANDS = -7123.19413474
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.72088988 eV
energy without entropy = -955.73273595 energy(sigma->0) = -955.72483857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3956338E+00 (-0.3951049E+00)
number of electron 559.9999867 magnetization
augmentation part 51.8886859 magnetization
Broyden mixing:
rms(total) = 0.81254E+01 rms(broyden)= 0.81198E+01
rms(prec ) = 0.84371E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45860.31290747
-Hartree energ DENC = -75965.71067928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79925419
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01183615
eigenvalues EBANDS = -7123.58975866
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.11652373 eV
energy without entropy = -956.12835987 energy(sigma->0) = -956.12046911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080875E+03 (-0.4711383E+02)
number of electron 559.9999894 magnetization
augmentation part 42.2440145 magnetization
Broyden mixing:
rms(total) = 0.37635E+01 rms(broyden)= 0.37612E+01
rms(prec ) = 0.37962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45860.31290747
-Hartree energ DENC = -77271.10980913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.78352145
PAW double counting = 45916.79246912 -45520.16429512
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5770.37256203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.02900144 eV
energy without entropy = -848.04059725 energy(sigma->0) = -848.03286671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4656825E+00 (-0.1439462E+01)
number of electron 559.9999896 magnetization
augmentation part 41.5653506 magnetization
Broyden mixing:
rms(total) = 0.14624E+01 rms(broyden)= 0.14622E+01
rms(prec ) = 0.14904E+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 = 45860.31290747
-Hartree energ DENC = -77479.41757937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.93719569
PAW double counting = 65579.40361955 -65182.44443378
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.08379529
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.56331889 eV
energy without entropy = -847.57491473 energy(sigma->0) = -847.56718417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3372039E+00 (-0.9613222E-01)
number of electron 559.9999895 magnetization
augmentation part 41.7788421 magnetization
Broyden mixing:
rms(total) = 0.59231E+00 rms(broyden)= 0.59230E+00
rms(prec ) = 0.60961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
1.0865 1.0865 2.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45860.31290747
-Hartree energ DENC = -77576.66557140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.91617844
PAW double counting = 75640.62997692 -75243.72604668
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5479.42232655
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22611495 eV
energy without entropy = -847.23771079 energy(sigma->0) = -847.22998023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4580650E-01 (-0.4110871E-01)
number of electron 559.9999895 magnetization
augmentation part 41.7037503 magnetization
Broyden mixing:
rms(total) = 0.85664E-01 rms(broyden)= 0.85620E-01
rms(prec ) = 0.96266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5001
2.5223 1.0370 1.0370 1.4042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45860.31290747
-Hartree energ DENC = -77700.88265629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82568141
PAW double counting = 83469.34210834 -83073.01272952
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5360.49438670
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18030845 eV
energy without entropy = -847.19190429 energy(sigma->0) = -847.18417373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6418538E-02 (-0.7077264E-02)
number of electron 559.9999895 magnetization
augmentation part 41.6610664 magnetization
Broyden mixing:
rms(total) = 0.59099E-01 rms(broyden)= 0.59070E-01
rms(prec ) = 0.67362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
2.5552 1.6651 1.0267 1.0267 0.6548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45860.31290747
-Hartree energ DENC = -77724.14609275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38213969
PAW double counting = 83040.97047380 -82644.60482579
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5337.83009624
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18672699 eV
energy without entropy = -847.19832283 energy(sigma->0) = -847.19059227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2155070E-03 (-0.6516414E-03)
number of electron 559.9999895 magnetization
augmentation part 41.6743636 magnetization
Broyden mixing:
rms(total) = 0.33224E-01 rms(broyden)= 0.33221E-01
rms(prec ) = 0.42139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4764
2.5033 2.2618 1.0303 1.0303 1.0164 1.0164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45860.31290747
-Hartree energ DENC = -77734.96337782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48699850
PAW double counting = 82825.97783336 -82429.53030800
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5327.19933182
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18651148 eV
energy without entropy = -847.19810733 energy(sigma->0) = -847.19037676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1343205E-02 (-0.6958530E-03)
number of electron 559.9999895 magnetization
augmentation part 41.6749596 magnetization
Broyden mixing:
rms(total) = 0.11675E-01 rms(broyden)= 0.11663E-01
rms(prec ) = 0.20792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
2.9622 2.5194 1.1499 1.1499 0.9060 0.9281 0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45860.31290747
-Hartree energ DENC = -77752.01751227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62736801
PAW double counting = 82504.92536781 -82108.41082139
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5310.35393116
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18785469 eV
energy without entropy = -847.19945053 energy(sigma->0) = -847.19171997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3377292E-02 (-0.4435059E-03)
number of electron 559.9999895 magnetization
augmentation part 41.6800799 magnetization
Broyden mixing:
rms(total) = 0.13443E-01 rms(broyden)= 0.13437E-01
rms(prec ) = 0.17557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
3.1345 2.5407 1.1474 1.1474 1.1490 1.1490 0.8861 0.8861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45860.31290747
-Hartree energ DENC = -77764.69093703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69819137
PAW double counting = 82409.72914289 -82013.16666019
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5297.80264334
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19123198 eV
energy without entropy = -847.20282782 energy(sigma->0) = -847.19509726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3965816E-02 (-0.2825417E-03)
number of electron 559.9999895 magnetization
augmentation part 41.6793350 magnetization
Broyden mixing:
rms(total) = 0.93644E-02 rms(broyden)= 0.93560E-02
rms(prec ) = 0.12229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6013
3.4845 2.4440 2.2187 1.1479 1.1479 0.8958 1.0320 1.0206 1.0206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45860.31290747
-Hartree energ DENC = -77771.94075508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72410244
PAW double counting = 82458.82812050 -82062.26583697
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5290.58250300
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19519780 eV
energy without entropy = -847.20679364 energy(sigma->0) = -847.19906308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4851138E-02 (-0.1231782E-03)
number of electron 559.9999895 magnetization
augmentation part 41.6772242 magnetization
Broyden mixing:
rms(total) = 0.36755E-02 rms(broyden)= 0.36692E-02
rms(prec ) = 0.54394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7167
4.8451 2.7744 2.4837 1.0837 1.0837 1.0850 1.0850 0.9233 0.9233 0.8795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45860.31290747
-Hartree energ DENC = -77780.49512488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75841797
PAW double counting = 82558.00661921 -82161.45260616
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5282.05902938
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20004893 eV
energy without entropy = -847.21164478 energy(sigma->0) = -847.20391422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2200451E-02 (-0.3976439E-04)
number of electron 559.9999895 magnetization
augmentation part 41.6760262 magnetization
Broyden mixing:
rms(total) = 0.37032E-02 rms(broyden)= 0.37019E-02
rms(prec ) = 0.43637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7187
5.3499 2.8297 2.4693 1.0304 1.0304 1.2305 1.0266 1.0266 1.1054 0.9523
0.8548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45860.31290747
-Hartree energ DENC = -77784.59318048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76282624
PAW double counting = 82572.52458117 -82175.97428317
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.96386746
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20224939 eV
energy without entropy = -847.21384523 energy(sigma->0) = -847.20611467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1058176E-02 (-0.2151095E-04)
number of electron 559.9999895 magnetization
augmentation part 41.6762384 magnetization
Broyden mixing:
rms(total) = 0.25732E-02 rms(broyden)= 0.25714E-02
rms(prec ) = 0.30346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7259
5.6655 2.8329 2.4590 1.3194 1.3194 1.2778 1.0565 1.0565 0.8665 0.8665
0.9955 0.9955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45860.31290747
-Hartree energ DENC = -77785.67009644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75762744
PAW double counting = 82557.01846788 -82160.46875459
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.88222617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20330756 eV
energy without entropy = -847.21490341 energy(sigma->0) = -847.20717284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.7071176E-03 (-0.2894432E-05)
number of electron 559.9999895 magnetization
augmentation part 41.6764859 magnetization
Broyden mixing:
rms(total) = 0.13642E-02 rms(broyden)= 0.13639E-02
rms(prec ) = 0.17314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8737
6.9008 3.2431 2.5364 2.4931 0.9679 0.9679 1.1780 1.1780 1.0484 1.0484
0.8670 0.9646 0.9646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45860.31290747
-Hartree energ DENC = -77786.34234367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75474851
PAW double counting = 82547.01988424 -82150.47103843
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.20693965
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20401468 eV
energy without entropy = -847.21561052 energy(sigma->0) = -847.20787996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5604026E-03 (-0.4196684E-05)
number of electron 559.9999895 magnetization
augmentation part 41.6767922 magnetization
Broyden mixing:
rms(total) = 0.72293E-03 rms(broyden)= 0.72216E-03
rms(prec ) = 0.86533E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8598
7.1221 3.4148 2.6116 2.4824 1.2369 1.2369 0.9864 0.9864 1.0255 1.0255
0.8670 0.8670 1.0872 1.0872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45860.31290747
-Hartree energ DENC = -77787.05516648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75223424
PAW double counting = 82539.51460719 -82142.96657856
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.49134577
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20457508 eV
energy without entropy = -847.21617093 energy(sigma->0) = -847.20844036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.9036493E-04 (-0.3105509E-05)
number of electron 559.9999895 magnetization
augmentation part 41.6765442 magnetization
Broyden mixing:
rms(total) = 0.67348E-03 rms(broyden)= 0.67236E-03
rms(prec ) = 0.75040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8172
7.3526 3.5430 2.8057 2.4783 1.2565 1.2565 0.9813 0.9813 1.1504 1.1052
0.9304 0.9304 0.9553 0.8301 0.7003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45860.31290747
-Hartree energ DENC = -77787.18650678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75480153
PAW double counting = 82541.38743703 -82144.83909179
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.36297974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20466545 eV
energy without entropy = -847.21626129 energy(sigma->0) = -847.20853073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3498328E-04 (-0.3132212E-06)
number of electron 559.9999895 magnetization
augmentation part 41.6766785 magnetization
Broyden mixing:
rms(total) = 0.58455E-03 rms(broyden)= 0.58451E-03
rms(prec ) = 0.63363E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8242
7.4357 3.7584 2.8119 2.4479 1.6648 1.2294 1.2294 1.0514 1.0514 0.8640
0.8951 0.8951 0.9498 0.9498 0.9764 0.9764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45860.31290747
-Hartree energ DENC = -77787.23163957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75461189
PAW double counting = 82540.71844902 -82144.16905775
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.31873832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20470043 eV
energy without entropy = -847.21629627 energy(sigma->0) = -847.20856571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2046132E-04 (-0.2103292E-06)
number of electron 559.9999895 magnetization
augmentation part 41.6767215 magnetization
Broyden mixing:
rms(total) = 0.27016E-03 rms(broyden)= 0.27005E-03
rms(prec ) = 0.30561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9006
7.7928 4.6806 2.9302 2.4974 2.2308 0.9855 0.9855 1.2329 1.2329 0.9814
0.9814 1.0119 1.0119 1.0272 1.0272 0.8505 0.8505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45860.31290747
-Hartree energ DENC = -77787.27429370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75512412
PAW double counting = 82543.02441217 -82146.47445945
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.27717834
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20472089 eV
energy without entropy = -847.21631674 energy(sigma->0) = -847.20858617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8797499E-05 (-0.1596089E-06)
number of electron 559.9999895 magnetization
augmentation part 41.6767215 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45860.31290747
-Hartree energ DENC = -77787.33526505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75589198
PAW double counting = 82543.54417024 -82146.99397226
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.21722891
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20472969 eV
energy without entropy = -847.21632553 energy(sigma->0) = -847.20859497
--------------------------------------------------------------------------------------------------------
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 -90.3043 2 -90.2962 3 -90.2346 4 -89.9475 5 -90.0586
6 -90.2159 7 -90.4188 8 -90.1747 9 -90.2367 10 -90.1901
11 -89.9183 12 -90.4377 13 -90.2027 14 -90.3722 15 -90.4557
16 -90.2776 17 -91.1919 18 -89.9640 19 -90.3970 20 -90.1875
21 -90.4762 22 -90.2399 23 -90.1676 24 -90.6652 25 -89.9413
26 -90.5831 27 -90.1809 28 -91.2062 29 -90.7887 30 -90.6944
31 -90.5164 32 -75.4328 33 -76.3124 34 -76.1471 35 -75.9933
36 -76.4483 37 -76.1176 38 -76.1386 39 -75.9357 40 -76.0563
41 -76.2321 42 -76.0639 43 -75.7012 44 -76.1921 45 -76.3108
46 -76.1929 47 -76.7543 48 -75.4624 49 -75.9641 50 -76.0976
51 -76.1960 52 -76.4126 53 -76.2043 54 -76.1550 55 -76.2059
56 -76.0431 57 -76.3405 58 -76.0428 59 -76.3553 60 -76.1140
61 -76.0665 62 -76.5235 63 -75.4651 64 -76.5150 65 -76.1294
66 -76.9437 67 -76.5041 68 -76.4294 69 -76.1123 70 -76.5989
71 -76.0663 72 -76.3720 73 -76.0515 74 -76.5494 75 -76.2712
76 -76.7848 77 -76.2878 78 -76.3945 79 -75.4923 80 -76.1095
81 -76.0835 82 -76.5322 83 -76.4849 84 -76.2433 85 -76.1556
86 -76.9545 87 -76.0412 88 -76.5418 89 -76.0331 90 -76.4978
91 -76.1755 92 -76.3045 93 -76.1853 94 -76.2636 95 -76.6229
96 -76.5987 97 -76.3025 98 -76.3989 99 -76.0418 100 -76.5057
101 -74.6987 102 -38.9206 103 -40.6575 104 -38.9561 105 -40.6055
106 -38.9384 107 -40.7101 108 -38.9676 109 -40.6874 110 -40.5017
111 -40.3241 112 -40.5685 113 -40.2883 114 -40.1861 115 -40.7548
116 -38.5409 117 -38.7227
E-fermi : -1.2089 XC(G=0): -6.1507 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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276 -2.5561 2.00000
277 -2.4972 2.00000
278 -2.4505 2.00000
279 -2.4196 2.00000
280 -1.3772 1.99993
281 2.5467 -0.00000
282 3.1385 -0.00000
283 3.6237 -0.00000
284 4.0138 -0.00000
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286 4.4666 0.00000
287 4.4969 0.00000
288 4.5664 0.00000
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290 4.8076 0.00000
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295 5.2402 0.00000
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298 5.3786 0.00000
299 5.4501 0.00000
300 5.4858 0.00000
301 5.5914 0.00000
302 5.6393 0.00000
303 5.7113 0.00000
304 5.7176 0.00000
305 5.8505 0.00000
306 5.9074 0.00000
307 5.9859 0.00000
308 6.0305 0.00000
309 6.0849 0.00000
310 6.1141 0.00000
311 6.1922 0.00000
312 6.2242 0.00000
313 6.2509 0.00000
314 6.2621 0.00000
315 6.3405 0.00000
316 6.3537 0.00000
317 6.3665 0.00000
318 6.4140 0.00000
319 6.4550 0.00000
320 6.5192 0.00000
321 6.5493 0.00000
322 6.5605 0.00000
323 6.5747 0.00000
324 6.5934 0.00000
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335 6.8831 0.00000
336 6.9232 0.00000
337 6.9946 0.00000
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339 7.0449 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.806 37.411 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.200 0.017 0.073 -0.082 -0.008 -0.032
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0.200 -0.118 5.978 0.057 -0.119 -1.968 -0.014 0.046
0.017 -0.011 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.073 -0.041 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 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 57517.21468 57463.08854-69120.17884 -97.02328 437.42994 -164.28108
Hartree 67459.68077 67167.13834-56839.36513 -5.79775 464.01629 -107.48376
E(xc) -2610.91955 -2609.43915 -2611.04953 0.53444 -0.15315 -0.35139
Local ************************118057.62906 105.14362 -920.33879 242.29940
n-local -800.45383 -795.36691 -780.44323 -10.77566 -4.18082 -0.10470
augment 335.37607 332.20135 329.59682 1.10469 1.57242 1.88520
Kinetic 10531.17480 10479.43633 10438.94257 14.93633 23.72235 26.73956
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.3828263 -24.7120633 -41.2710889 8.1223979 2.0682549 -1.2967765
in kB -13.2400769 -17.7986569 -29.7251566 5.8500891 1.4896433 -0.9339924
external PRESSURE = -20.2546301 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
-----------------------------------------------------------------------------------------------
0.486E+01 0.111E+02 0.734E+02 -.439E+01 -.103E+02 -.733E+02 -.449E+00 -.746E+00 -.403E-01 -.252E-04 -.120E-03 -.251E-03
0.233E+01 0.782E+01 0.231E+03 -.249E+01 -.762E+01 -.231E+03 0.776E-01 -.258E+00 -.310E+00 -.154E-04 -.547E-04 0.174E-03
0.448E+02 0.563E+02 -.459E+03 -.448E+02 -.573E+02 0.458E+03 -.377E-03 0.105E+01 0.336E+00 0.117E-04 -.295E-03 0.424E-03
0.247E+01 -.906E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.789E-04 -.273E-04 0.153E-03
0.185E+02 0.527E-01 -.775E+02 -.156E+02 0.134E+01 0.781E+02 -.291E+01 -.871E+00 -.115E+01 -.998E-04 -.652E-04 -.461E-03
0.814E+01 0.280E+00 0.375E+03 -.796E+01 -.980E-01 -.375E+03 -.188E+00 -.170E+00 0.288E+00 -.674E-04 -.366E-04 0.376E-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 0.199E-04 0.681E-04 -.220E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.149E-04 -.150E-04 -.198E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.567E-05 -.624E-04 -.226E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.123E-04 0.441E-05 0.135E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.964E-05 0.734E-04 -.113E-03
-.351E+02 0.373E+02 -.269E+02 0.409E+02 -.402E+02 0.225E+02 -.585E+01 0.282E+01 0.434E+01 -.186E-04 -.427E-04 0.228E-04
0.458E+02 0.544E+02 -.969E+02 -.516E+02 -.590E+02 0.936E+02 0.583E+01 0.463E+01 0.331E+01 -.994E-05 -.109E-03 0.741E-04
0.468E+02 -.765E+02 -.146E+03 -.517E+02 0.832E+02 0.146E+03 0.494E+01 -.667E+01 0.453E+00 -.859E-04 -.175E-04 0.141E-03
-.259E+02 0.752E+02 -.164E+03 0.284E+02 -.829E+02 0.164E+03 -.258E+01 0.773E+01 -.573E+00 0.481E-04 -.561E-04 0.275E-03
0.331E+02 -.177E+01 -.203E+03 -.371E+02 -.896E+00 0.209E+03 0.406E+01 0.263E+01 -.679E+01 -.220E-05 0.553E-04 0.370E-03
-.881E+02 0.918E+01 -.165E+03 0.961E+02 -.100E+02 0.167E+03 -.796E+01 0.892E+00 -.229E+01 -.496E-04 0.758E-04 0.127E-03
-.545E+02 0.236E+02 -.123E+03 0.612E+02 -.273E+02 0.124E+03 -.698E+01 0.387E+01 -.641E+00 -.165E-03 0.865E-04 0.122E-03
0.349E+02 -.244E+02 -.546E+02 -.367E+02 0.246E+02 0.467E+02 0.181E+01 -.246E+00 0.799E+01 -.614E-04 0.671E-04 0.284E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.198E+02 0.103E+03 0.853E-13 -.281E-12 -.369E-12 0.138E+03 0.198E+02 -.103E+03 -.646E-03 0.963E-03 0.249E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.015007 0.083090 0.071217
3.65212 1.18156 7.18930 -0.085630 -0.053523 -0.081151
2.94447 0.85258 14.25421 0.007224 -0.007741 0.000412
0.98910 3.84707 3.50002 -0.006918 -0.017792 -0.034579
0.92085 3.69558 10.83033 -0.043646 0.525186 -0.579516
3.43530 3.58730 5.34971 -0.011000 0.012083 -0.085150
3.37323 3.35474 12.55995 -0.001837 -0.028865 0.004317
1.26609 6.12413 8.94221 -0.111985 -0.234789 0.231250
3.70954 6.05660 7.17783 -0.031255 0.002702 0.035201
3.23582 5.73349 14.49276 -0.007659 -0.056770 -0.038187
1.11662 8.70475 3.42756 0.000971 -0.009213 -0.042558
0.87078 8.50959 10.85368 0.410359 -0.200727 -0.032856
3.51474 8.46827 5.34655 -0.020131 -0.031020 -0.094356
3.38711 8.16192 12.63723 -0.003626 0.083512 -0.030634
6.09869 1.66134 9.05363 0.033625 -0.040720 -0.229787
8.48284 0.93746 7.21389 0.068957 -0.035890 -0.116312
7.93811 1.18070 14.44809 -0.012543 0.012335 0.030891
5.82459 3.56938 3.47336 0.043782 -0.007810 -0.015131
5.85726 4.11193 10.79327 -0.261477 0.855064 -0.186381
8.26296 3.36034 5.36980 0.008943 0.067117 -0.089823
8.18663 3.43592 12.55405 0.015818 0.008062 0.011410
6.17059 6.58832 9.01652 -0.061384 -0.081037 0.104026
8.54518 5.86533 7.14066 0.072211 0.014820 0.012460
7.97014 6.38168 15.21903 -0.057996 -0.036635 0.002578
5.89578 8.44666 3.45139 0.049286 -0.008821 0.001439
5.76001 8.98597 10.84576 0.370777 -0.652003 0.560592
8.36136 8.25931 5.29831 0.010847 0.003912 -0.109008
8.21548 8.33413 12.75307 0.012242 0.005716 0.014930
9.40632 3.75850 15.25858 0.011091 -0.013534 -0.026050
5.29332 2.10516 15.17009 0.035582 -0.004073 -0.023959
5.52078 5.01129 16.25378 -0.430863 0.144323 -0.298266
0.70693 0.14143 2.41478 -0.017076 -0.015043 0.022334
0.80354 0.27316 10.26625 -0.112922 -0.010981 -0.031353
2.94701 2.33916 6.28181 0.005247 0.007711 0.036347
2.90180 1.80784 12.92561 -0.014600 0.039491 -0.036637
1.51405 2.61122 2.51433 0.000559 0.037568 0.011551
1.53129 2.68814 9.71572 -0.030055 -0.171964 -0.067600
4.08418 4.76374 6.26957 0.020771 -0.068275 -0.005713
3.51787 4.23668 13.93418 -0.008932 0.044851 -0.016221
4.54227 3.00340 4.30632 0.032525 -0.020481 0.011800
4.37915 3.64663 11.25426 -0.493540 -0.669471 1.160848
2.17960 4.23687 4.54798 -0.037938 0.019965 0.020906
1.95061 3.96709 12.01926 0.021608 0.004936 0.011591
2.61443 0.67776 8.34077 0.026784 -0.005344 -0.014087
1.47952 0.66429 14.94013 -0.013088 0.006415 0.004534
0.14594 1.40314 7.86828 -0.036725 0.026152 -0.022031
8.74198 2.23358 15.43031 -0.004795 -0.000570 0.010769
0.50429 5.06347 2.56386 -0.008871 -0.017475 0.023665
0.70026 5.12930 10.09721 -0.298674 0.180597 -0.495638
3.01379 7.22496 6.27768 -0.013016 0.050466 -0.007337
3.72809 6.70760 13.26726 0.049320 -0.014867 0.000326
1.62502 7.42434 2.49227 0.003297 0.006759 0.024213
1.41301 7.57706 9.64875 -0.041107 0.134204 0.031767
4.11910 9.66193 6.27926 0.020836 -0.023825 0.025802
3.68245 9.21083 13.84585 0.001935 -0.034121 -0.026698
4.65353 7.88023 4.34164 0.015321 0.004332 0.032219
4.29534 8.47306 11.32413 0.109354 -0.092325 0.063262
2.28489 9.10392 4.49575 -0.012089 0.025606 0.035047
1.83708 8.39035 12.16747 0.048321 -0.062298 0.011808
2.70938 5.61923 8.39061 0.068712 0.019681 -0.070511
0.28934 6.25201 7.65414 -0.016611 0.065526 -0.081342
8.93274 5.20150 15.92811 0.028355 -0.002173 0.023776
5.44646 9.61874 2.44216 0.012175 -0.010876 0.014405
5.61774 0.77526 10.33697 0.069865 -0.056053 0.256367
7.97477 1.89250 6.00260 -0.026098 0.023878 0.041576
7.65980 1.95657 13.02992 0.008161 0.034328 -0.023417
6.34807 2.30089 2.53032 -0.009546 0.026332 0.007154
6.42912 3.15709 9.60395 0.086282 -0.053250 0.202047
8.57548 4.32833 6.63677 -0.010932 -0.087269 -0.031821
9.02404 4.16067 13.72290 0.014006 -0.010389 -0.014979
9.51132 3.20221 4.34874 0.052289 -0.032297 0.004182
9.23204 3.17467 11.40587 1.087072 -0.333026 -1.724230
6.98899 3.94268 4.55149 -0.044767 0.013026 0.014991
6.89339 4.23864 12.04740 0.002107 0.001731 -0.001129
7.40348 0.94330 8.42361 -0.097705 0.025343 0.085631
6.50517 0.96245 15.23385 0.033272 -0.027373 -0.022246
4.96210 1.80524 7.91040 0.077641 0.018247 0.095177
3.83312 1.48124 15.49375 -0.035001 0.007414 -0.010120
5.40975 4.75821 2.47045 -0.008148 -0.002220 -0.007903
5.73783 5.63544 10.25661 -0.194266 0.061346 -0.330352
8.05979 6.77225 5.88408 -0.032642 0.040616 0.008306
8.22261 6.99048 13.69946 0.040808 0.011730 -0.019805
6.38818 7.16377 2.51243 0.008923 0.017836 0.014217
6.32809 8.08806 9.62085 -0.011549 0.127897 -0.046684
8.67768 9.19784 6.59030 0.012155 -0.021810 0.022129
8.64755 9.53000 13.90707 0.015037 -0.021359 -0.014986
9.60864 8.12604 4.27782 0.060471 -0.026582 0.023584
9.13650 8.06737 11.37972 -0.673186 0.458710 1.606443
7.09137 8.85605 4.48321 -0.051168 0.036893 0.003047
6.76735 8.82101 12.15894 0.008044 -0.000308 0.000635
7.57319 6.05444 8.42243 -0.024302 -0.005424 -0.000614
6.51272 5.65541 15.13146 0.075072 0.009693 -0.110019
5.07830 6.63346 7.82361 0.011954 0.022347 -0.042572
4.06911 5.72369 15.92386 0.308157 -0.135179 0.090118
5.56355 3.37595 16.13536 0.060167 -0.054424 -0.024780
5.25147 2.54176 13.57538 -0.006509 -0.037419 -0.051389
8.05793 7.55948 16.35143 0.004348 -0.008107 0.006866
1.18230 3.57609 15.79756 0.000798 -0.011851 -0.000521
1.72615 6.26017 14.80599 -0.059583 0.080767 -0.014413
5.94321 5.36813 17.79065 -0.094512 0.152235 0.101979
3.53505 6.76458 18.71619 0.142802 -0.062625 0.133365
1.01464 1.08523 2.51103 0.002793 -0.016244 -0.013471
1.95568 2.89529 1.69761 0.007070 -0.015301 -0.005203
0.94436 5.95778 2.56480 0.010459 0.012199 -0.011912
2.05618 7.67303 1.65822 -0.000255 -0.016106 0.001131
5.78160 0.81113 2.52924 0.002023 -0.015252 -0.027636
6.72430 2.56641 1.67514 0.000084 -0.011951 0.003951
5.78424 5.68039 2.53562 0.012769 0.019771 -0.010753
6.77779 7.41649 1.65929 0.003822 -0.018379 0.004867
5.99936 2.17760 13.05054 0.009786 -0.013047 -0.026976
0.79429 0.10972 14.51873 -0.015597 -0.006689 -0.004041
7.47093 8.32902 16.26736 0.002236 -0.008856 -0.001617
1.46985 2.64193 15.85220 0.003573 0.006347 0.002250
1.27273 5.93776 15.60307 0.059779 -0.037429 0.110462
6.87728 5.25202 18.02982 -0.007499 0.036993 0.072082
4.39210 6.28503 18.76661 -0.299273 0.198197 -0.095665
3.34201 6.78141 17.75995 0.084860 -0.048788 0.107874
-----------------------------------------------------------------------------------
total drift: 0.104448 0.025361 0.000759
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2047296896 eV
energy without entropy= -847.2163255330 energy(sigma->0) = -847.20859497
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.502 2.118
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 1.996
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.969 0.492 2.085
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.114
13 0.619 0.975 0.508 2.102
14 0.621 0.979 0.511 2.111
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 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.945 0.469 2.033
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
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 0.976 0.493 2.096
31 0.624 0.969 0.490 2.084
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 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.005 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 2.962 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.989 0.005 4.228
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 4.235
56 1.235 2.991 0.006 4.231
57 1.233 2.997 0.005 4.235
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 1.240 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 2.992 0.007 4.241
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 1.238 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.221
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 2.974 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 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.986 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.238 2.966 0.006 4.210
95 1.232 2.991 0.005 4.229
96 1.244 2.986 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.214
99 1.243 2.965 0.011 4.218
100 1.240 2.967 0.010 4.217
101 1.249 2.931 0.015 4.195
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 0.147 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 0.158
115 0.152 0.006 0.000 0.158
116 0.153 0.006 0.000 0.159
117 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 108.13 239.32 16.12 363.57
total amount of memory used by VASP MPI-rank0 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. 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): 1015.485
User time (sec): 822.317
System time (sec): 193.167
Elapsed time (sec): 1017.161
Maximum memory used (kb): 944096.
Average memory used (kb): N/A
Minor page faults: 301528
Major page faults: 0
Voluntary context switches: 21344