iterations/neb0_image01_iter35_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 07:14:07
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 0.588 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 1.63
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 1.68 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 0.382 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 0.188 0.861 0.519- 12 1.63 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 1.68
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 0.581 0.646- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.680- 31 1.65 10 1.66
95 0.571 0.347 0.689- 30 1.62 31 1.64
96 0.539 0.261 0.580- 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 0.760- 115 0.97 31 1.63
101 0.362 0.695 0.799- 117 0.97 116 1.00
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 0.130 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 1.00
117 0.343 0.696 0.758- 101 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.302230360 0.087508640 0.608457720
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346159640 0.344268620 0.536086800
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332019430 0.588391510 0.618613070
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347521070 0.837755580 0.539374910
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814601950 0.121128230 0.616719960
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840132000 0.352573400 0.535866280
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817774930 0.654930720 0.649652580
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843072230 0.855192950 0.544379350
0.965273280 0.385755210 0.651308010
0.543244740 0.216189150 0.647590610
0.566688600 0.514289350 0.693891970
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297805700 0.185575700 0.551737480
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360908360 0.434796430 0.594758520
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200174860 0.407121560 0.513037630
0.268303470 0.069554680 0.356021960
0.151870560 0.068121180 0.637749320
0.014977020 0.143995640 0.335854020
0.897196650 0.229147800 0.658635930
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.382247780 0.688303640 0.566191520
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377921980 0.945239480 0.591008420
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188450380 0.861217460 0.519372830
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916606360 0.533784350 0.679885280
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786053100 0.200759650 0.556173890
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926043650 0.426922180 0.585753830
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707411730 0.434968100 0.514245220
0.759774050 0.096805540 0.359557990
0.667560780 0.098850390 0.650270850
0.509230030 0.185260820 0.337651730
0.393363120 0.152027680 0.661353010
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.843656670 0.717385020 0.584768080
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887420290 0.977916830 0.593615500
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694471660 0.905244460 0.519002210
0.777189760 0.621330640 0.359507640
0.668235660 0.580566830 0.645970980
0.521155360 0.680751250 0.333947090
0.417525370 0.587481810 0.679697070
0.570743110 0.346609690 0.688755640
0.538928700 0.260936780 0.579514680
0.826931570 0.775823210 0.697942290
0.121302840 0.367036660 0.674330550
0.176861090 0.642241670 0.631837740
0.610098330 0.550530810 0.759515750
0.361630110 0.694909870 0.798902870
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
0.615615150 0.223475550 0.557089190
0.081580770 0.011232430 0.619728820
0.766649520 0.854727870 0.694343960
0.150835280 0.271149290 0.676654960
0.130465220 0.609391920 0.665925590
0.706020630 0.538937950 0.769716710
0.450852950 0.644840840 0.800964420
0.342812310 0.696012990 0.758184840
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
0.30223036 0.08750864 0.60845772
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34615964 0.34426862 0.53608680
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33201943 0.58839151 0.61861307
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34752107 0.83775558 0.53937491
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81460195 0.12112823 0.61671996
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84013200 0.35257340 0.53586628
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81777493 0.65493072 0.64965258
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84307223 0.85519295 0.54437935
0.96527328 0.38575521 0.65130801
0.54324474 0.21618915 0.64759061
0.56668860 0.51428935 0.69389197
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29780570 0.18557570 0.55173748
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36090836 0.43479643 0.59475852
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20017486 0.40712156 0.51303763
0.26830347 0.06955468 0.35602196
0.15187056 0.06812118 0.63774932
0.01497702 0.14399564 0.33585402
0.89719665 0.22914780 0.65863593
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38224778 0.68830364 0.56619152
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37792198 0.94523948 0.59100842
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18845038 0.86121746 0.51937283
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91660636 0.53378435 0.67988528
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78605310 0.20075965 0.55617389
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92604365 0.42692218 0.58575383
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70741173 0.43496810 0.51424522
0.75977405 0.09680554 0.35955799
0.66756078 0.09885039 0.65027085
0.50923003 0.18526082 0.33765173
0.39336312 0.15202768 0.66135301
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84365667 0.71738502 0.58476808
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88742029 0.97791683 0.59361550
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69447166 0.90524446 0.51900221
0.77718976 0.62133064 0.35950764
0.66823566 0.58056683 0.64597098
0.52115536 0.68075125 0.33394709
0.41752537 0.58748181 0.67969707
0.57074311 0.34660969 0.68875564
0.53892870 0.26093678 0.57951468
0.82693157 0.77582321 0.69794229
0.12130284 0.36703666 0.67433055
0.17686109 0.64224167 0.63183774
0.61009833 0.55053081 0.75951575
0.36163011 0.69490987 0.79890287
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
0.61561515 0.22347555 0.55708919
0.08158077 0.01123243 0.61972882
0.76664952 0.85472787 0.69434396
0.15083528 0.27114929 0.67665496
0.13046522 0.60939192 0.66592559
0.70602063 0.53893795 0.76971671
0.45085295 0.64484084 0.80096442
0.34281231 0.69601299 0.75818484
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94502934 0.85271219 14.25475276
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37309030 3.35466360 12.55927000
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23530357 5.73347516 14.49266905
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38635651 8.16335845 12.63630279
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93774207 1.18031223 14.44831787
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18651505 3.43558803 12.55410373
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96866061 6.38185451 15.21985276
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21516559 8.33327377 12.75354521
9.40593173 3.75892221 15.25863564
5.29355058 2.10661626 15.17154558
5.52199506 5.01140000 16.25627903
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90191404 1.80830901 12.92592913
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51680655 4.23679555 13.93381228
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95056789 3.96712276 12.01928142
2.61443487 0.67776306 8.34076855
1.47987534 0.66379458 14.94098699
0.14594088 1.40313959 7.86828051
8.74257126 2.23288949 15.43031180
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.72474469 6.70705093 13.26455375
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68259271 9.21071597 13.84595614
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83632081 8.39197852 12.16770046
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93170569 5.20136552 15.92813478
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65955294 1.95626627 13.02986392
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02366566 4.16006634 13.72285329
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89324627 4.23846836 12.04757246
7.40348147 0.94330416 8.42360953
6.50492586 0.96322983 15.23433739
4.96210037 1.80524071 7.91039668
3.83305612 1.48140636 15.49396669
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.22086056 6.99042920 13.69975945
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64730728 9.52913452 13.90703398
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76715409 8.82099170 12.15901770
7.57318572 6.05444458 8.42242995
6.51150211 5.65722897 15.13360141
5.07830460 6.63345802 7.82360556
4.06850081 5.72461075 15.92372545
5.56150350 3.37747573 16.13594673
5.25149371 2.54265148 13.57668448
8.05788584 7.55986962 16.35116863
1.18201369 3.57652267 15.79800034
1.72339106 6.25820835 14.80249238
5.94499336 5.36454838 17.79369195
3.52383951 6.77142414 18.71644079
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
5.99875102 2.17761727 13.05130727
0.79494913 0.10945239 14.51880848
7.47047825 8.32874188 16.26686810
1.46978724 2.64216545 15.85245587
1.27129485 5.93810987 15.60109163
6.87969095 5.25158384 18.03267677
4.39325542 6.28353549 18.76473812
3.34047285 6.78217330 17.76251181
--------------------------------------------------------------------------------------------------------
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 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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) : 0.4231156E+04 (-0.2386318E+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 = 45852.09646448
-Hartree energ DENC = -75957.98492832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77597352
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00931747
eigenvalues EBANDS = -1935.78205802
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.15605060 eV
energy without entropy = 4231.16536807 energy(sigma->0) = 4231.15915642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4661898E+04 (-0.4558797E+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 = 45852.09646448
-Hartree energ DENC = -75957.98492832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77597352
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01670161
eigenvalues EBANDS = -6597.70571438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.74158668 eV
energy without entropy = -430.75828829 energy(sigma->0) = -430.74715388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5127293E+03 (-0.5105222E+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 = 45852.09646448
-Hartree energ DENC = -75957.98492832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77597352
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01170618
eigenvalues EBANDS = -7110.42997080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.47083854 eV
energy without entropy = -943.48254472 energy(sigma->0) = -943.47474060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1221802E+02 (-0.1217317E+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 = 45852.09646448
-Hartree energ DENC = -75957.98492832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77597352
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01168368
eigenvalues EBANDS = -7122.64796519
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.68885542 eV
energy without entropy = -955.70053910 energy(sigma->0) = -955.69274998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3957234E+00 (-0.3951947E+00)
number of electron 559.9999840 magnetization
augmentation part 51.8858863 magnetization
Broyden mixing:
rms(total) = 0.81250E+01 rms(broyden)= 0.81194E+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 = 45852.09646448
-Hartree energ DENC = -75957.98492832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77597352
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01167989
eigenvalues EBANDS = -7123.04368483
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.08457886 eV
energy without entropy = -956.09625874 energy(sigma->0) = -956.08847215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080673E+03 (-0.4711239E+02)
number of electron 559.9999872 magnetization
augmentation part 42.2411711 magnetization
Broyden mixing:
rms(total) = 0.37632E+01 rms(broyden)= 0.37609E+01
rms(prec ) = 0.37959E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45852.09646448
-Hartree energ DENC = -77263.38659893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.75262415
PAW double counting = 45915.86225250 -45519.22988288
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5769.84094193
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.01731582 eV
energy without entropy = -848.02891164 energy(sigma->0) = -848.02118110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4647161E+00 (-0.1438589E+01)
number of electron 559.9999874 magnetization
augmentation part 41.5626610 magnetization
Broyden mixing:
rms(total) = 0.14619E+01 rms(broyden)= 0.14617E+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 = 45852.09646448
-Hartree energ DENC = -77471.66303330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.89867177
PAW double counting = 65574.80483056 -65177.83926175
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5572.57903830
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.55259971 eV
energy without entropy = -847.56419554 energy(sigma->0) = -847.55646499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3376499E+00 (-0.9598889E-01)
number of electron 559.9999873 magnetization
augmentation part 41.7761946 magnetization
Broyden mixing:
rms(total) = 0.59278E+00 rms(broyden)= 0.59276E+00
rms(prec ) = 0.61007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5577
1.0863 1.0863 2.5006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45852.09646448
-Hartree energ DENC = -77568.97432891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.87768650
PAW double counting = 75629.16066442 -75232.24880286
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5478.85540025
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21494979 eV
energy without entropy = -847.22654563 energy(sigma->0) = -847.21881507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.4585364E-01 (-0.4133771E-01)
number of electron 559.9999873 magnetization
augmentation part 41.7012330 magnetization
Broyden mixing:
rms(total) = 0.85744E-01 rms(broyden)= 0.85699E-01
rms(prec ) = 0.96326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
2.5226 1.0363 1.0363 1.3978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45852.09646448
-Hartree energ DENC = -77693.25854255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.78631855
PAW double counting = 83469.47833680 -83073.14103381
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5359.85940645
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.16909615 eV
energy without entropy = -847.18069199 energy(sigma->0) = -847.17296143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6461649E-02 (-0.7003738E-02)
number of electron 559.9999874 magnetization
augmentation part 41.6590267 magnetization
Broyden mixing:
rms(total) = 0.59271E-01 rms(broyden)= 0.59243E-01
rms(prec ) = 0.67544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
2.5546 1.6555 1.0255 1.0255 0.6576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45852.09646448
-Hartree energ DENC = -77716.37091531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.33858630
PAW double counting = 83041.81911033 -82645.44489863
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5337.34267181
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17555780 eV
energy without entropy = -847.18715364 energy(sigma->0) = -847.17942308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2022466E-03 (-0.6458765E-03)
number of electron 559.9999874 magnetization
augmentation part 41.6718895 magnetization
Broyden mixing:
rms(total) = 0.33362E-01 rms(broyden)= 0.33359E-01
rms(prec ) = 0.42287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4769
2.5044 2.2617 1.0274 1.0274 1.0202 1.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45852.09646448
-Hartree energ DENC = -77727.22549686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44470886
PAW double counting = 82825.84523762 -82429.38960368
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5326.67543281
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17535556 eV
energy without entropy = -847.18695140 energy(sigma->0) = -847.17922084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1330053E-02 (-0.7004128E-03)
number of electron 559.9999874 magnetization
augmentation part 41.6725974 magnetization
Broyden mixing:
rms(total) = 0.11653E-01 rms(broyden)= 0.11641E-01
rms(prec ) = 0.20788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5079
2.9678 2.5209 1.1498 1.1498 0.9062 0.9306 0.9306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45852.09646448
-Hartree energ DENC = -77744.40904589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58624841
PAW double counting = 82502.01506103 -82105.49133175
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5309.70284873
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17668561 eV
energy without entropy = -847.18828145 energy(sigma->0) = -847.18055089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.3376184E-02 (-0.4474403E-03)
number of electron 559.9999874 magnetization
augmentation part 41.6775216 magnetization
Broyden mixing:
rms(total) = 0.13434E-01 rms(broyden)= 0.13428E-01
rms(prec ) = 0.17538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
3.1386 2.5412 1.1471 1.1471 1.1505 1.1505 0.8844 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45852.09646448
-Hartree energ DENC = -77757.15457119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65848236
PAW double counting = 82405.62377949 -82009.05252087
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5297.08046290
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18006179 eV
energy without entropy = -847.19165763 energy(sigma->0) = -847.18392707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3943808E-02 (-0.2819755E-03)
number of electron 559.9999874 magnetization
augmentation part 41.6767779 magnetization
Broyden mixing:
rms(total) = 0.93828E-02 rms(broyden)= 0.93744E-02
rms(prec ) = 0.12249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6063
3.4910 2.4381 2.2406 1.1580 1.1580 0.8937 1.0304 1.0234 1.0234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45852.09646448
-Hartree energ DENC = -77764.35256295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68413245
PAW double counting = 82455.03894252 -82058.46845347
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5289.91129547
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18400560 eV
energy without entropy = -847.19560144 energy(sigma->0) = -847.18787088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4954767E-02 (-0.1309467E-03)
number of electron 559.9999874 magnetization
augmentation part 41.6746245 magnetization
Broyden mixing:
rms(total) = 0.39046E-02 rms(broyden)= 0.38983E-02
rms(prec ) = 0.55614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7202
4.8643 2.7745 2.4848 1.0838 1.0838 1.0872 1.0872 0.9300 0.9300 0.8767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45852.09646448
-Hartree energ DENC = -77773.09020823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71892341
PAW double counting = 82556.53244626 -82159.97065785
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5281.20469527
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18896037 eV
energy without entropy = -847.20055621 energy(sigma->0) = -847.19282565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2123799E-02 (-0.3838140E-04)
number of electron 559.9999874 magnetization
augmentation part 41.6734891 magnetization
Broyden mixing:
rms(total) = 0.37693E-02 rms(broyden)= 0.37681E-02
rms(prec ) = 0.44185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7178
5.3455 2.8295 2.4710 1.0293 1.0293 1.2206 1.0293 1.0293 1.1150 0.9440
0.8536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45852.09646448
-Hartree energ DENC = -77777.04804512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72260427
PAW double counting = 82569.00991814 -82172.45157995
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.24921282
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19108417 eV
energy without entropy = -847.20268001 energy(sigma->0) = -847.19494945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1024668E-02 (-0.2305706E-04)
number of electron 559.9999874 magnetization
augmentation part 41.6737615 magnetization
Broyden mixing:
rms(total) = 0.26553E-02 rms(broyden)= 0.26534E-02
rms(prec ) = 0.31148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7230
5.6547 2.8320 2.4605 1.3300 1.3300 1.2326 1.0586 1.0586 0.8689 0.8689
0.9908 0.9908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45852.09646448
-Hartree energ DENC = -77778.07766608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71726231
PAW double counting = 82553.79618951 -82157.23825049
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.21487541
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19210883 eV
energy without entropy = -847.20370468 energy(sigma->0) = -847.19597411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.7023501E-03 (-0.2950866E-05)
number of electron 559.9999874 magnetization
augmentation part 41.6739915 magnetization
Broyden mixing:
rms(total) = 0.13919E-02 rms(broyden)= 0.13916E-02
rms(prec ) = 0.17646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8731
6.8938 3.2554 2.5142 2.5142 1.1722 1.1722 1.0529 1.0529 0.9666 0.9666
0.8644 0.9626 0.9626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45852.09646448
-Hartree energ DENC = -77778.74966436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71463641
PAW double counting = 82543.68545631 -82147.12842156
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.54004930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19281118 eV
energy without entropy = -847.20440703 energy(sigma->0) = -847.19667647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5810326E-03 (-0.4297530E-05)
number of electron 559.9999874 magnetization
augmentation part 41.6742668 magnetization
Broyden mixing:
rms(total) = 0.75239E-03 rms(broyden)= 0.75162E-03
rms(prec ) = 0.89199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8544
7.1090 3.3911 2.5878 2.4942 1.2381 1.2381 0.9817 0.9817 1.0236 1.0236
0.8648 0.8648 1.0814 1.0814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45852.09646448
-Hartree energ DENC = -77779.48817320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71209529
PAW double counting = 82535.67720942 -82139.12102886
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.79872619
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19339222 eV
energy without entropy = -847.20498806 energy(sigma->0) = -847.19725750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.8546194E-04 (-0.3203505E-05)
number of electron 559.9999874 magnetization
augmentation part 41.6740511 magnetization
Broyden mixing:
rms(total) = 0.68043E-03 rms(broyden)= 0.67927E-03
rms(prec ) = 0.76080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8065
7.3128 3.5001 2.7860 2.4815 1.2510 1.2510 0.9774 0.9774 1.1211 1.1211
0.9356 0.9356 0.9215 0.8496 0.6754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45852.09646448
-Hartree energ DENC = -77779.60812562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71445736
PAW double counting = 82537.64489559 -82141.08827442
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.68166190
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19347768 eV
energy without entropy = -847.20507352 energy(sigma->0) = -847.19734296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3627598E-04 (-0.3054141E-06)
number of electron 559.9999874 magnetization
augmentation part 41.6741767 magnetization
Broyden mixing:
rms(total) = 0.57587E-03 rms(broyden)= 0.57583E-03
rms(prec ) = 0.62836E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8160
7.4176 3.7228 2.7971 2.4460 1.5886 1.2289 1.2289 1.0512 1.0512 0.8642
0.8932 0.8932 0.9478 0.9478 0.9889 0.9889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45852.09646448
-Hartree energ DENC = -77779.65185048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71432369
PAW double counting = 82536.97661932 -82140.41901358
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.63882422
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19351395 eV
energy without entropy = -847.20510980 energy(sigma->0) = -847.19737924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2309862E-04 (-0.2303838E-06)
number of electron 559.9999874 magnetization
augmentation part 41.6742210 magnetization
Broyden mixing:
rms(total) = 0.25360E-03 rms(broyden)= 0.25347E-03
rms(prec ) = 0.29218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8956
7.7990 4.6640 2.9155 2.5000 2.2042 1.2306 1.2306 0.9776 0.9776 0.9788
0.9788 1.0132 1.0132 1.0232 1.0232 0.8480 0.8480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45852.09646448
-Hartree energ DENC = -77779.69838419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71483195
PAW double counting = 82539.29610142 -82142.73793181
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.59338574
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19353705 eV
energy without entropy = -847.20513290 energy(sigma->0) = -847.19740233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9683172E-05 (-0.1595841E-06)
number of electron 559.9999874 magnetization
augmentation part 41.6742210 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45852.09646448
-Hartree energ DENC = -77779.76308700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71566869
PAW double counting = 82539.84580957 -82143.28739212
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5274.52977719
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19354674 eV
energy without entropy = -847.20514258 energy(sigma->0) = -847.19741202
--------------------------------------------------------------------------------------------------------
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 -90.3018 2 -90.2949 3 -90.2329 4 -89.9470 5 -90.0556
6 -90.2150 7 -90.4132 8 -90.1729 9 -90.2354 10 -90.1848
11 -89.9178 12 -90.4333 13 -90.2018 14 -90.3661 15 -90.4542
16 -90.2761 17 -91.1924 18 -89.9636 19 -90.3959 20 -90.1866
21 -90.4742 22 -90.2383 23 -90.1663 24 -90.6691 25 -89.9409
26 -90.5811 27 -90.1799 28 -91.2027 29 -90.7892 30 -90.6987
31 -90.5312 32 -75.4325 33 -76.3083 34 -76.1459 35 -75.9902
36 -76.4481 37 -76.1153 38 -76.1375 39 -75.9251 40 -76.0557
41 -76.2320 42 -76.0632 43 -75.6972 44 -76.1904 45 -76.3061
46 -76.1909 47 -76.7511 48 -75.4621 49 -75.9616 50 -76.0965
51 -76.1819 52 -76.4123 53 -76.2028 54 -76.1539 55 -76.2043
56 -76.0424 57 -76.3404 58 -76.0421 59 -76.3536 60 -76.1124
61 -76.0650 62 -76.5280 63 -75.4648 64 -76.5133 65 -76.1282
66 -76.9410 67 -76.5039 68 -76.4280 69 -76.1111 70 -76.5995
71 -76.0656 72 -76.3693 73 -76.0508 74 -76.5478 75 -76.2696
76 -76.7880 77 -76.2864 78 -76.3932 79 -75.4922 80 -76.1080
81 -76.0824 82 -76.5340 83 -76.4848 84 -76.2415 85 -76.1543
86 -76.9513 87 -76.0405 88 -76.5365 89 -76.0324 90 -76.4935
91 -76.1740 92 -76.3190 93 -76.1839 94 -76.2599 95 -76.6384
96 -76.5956 97 -76.3091 98 -76.3950 99 -76.0338 100 -76.5278
101 -74.7016 102 -38.9203 103 -40.6574 104 -38.9558 105 -40.6053
106 -38.9383 107 -40.7101 108 -38.9675 109 -40.6875 110 -40.4977
111 -40.3198 112 -40.5782 113 -40.2818 114 -40.1809 115 -40.7723
116 -38.3857 117 -38.7715
E-fermi : -1.2031 XC(G=0): -6.1510 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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266 -2.9756 2.00000
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275 -2.6510 2.00000
276 -2.5558 2.00000
277 -2.4967 2.00000
278 -2.4476 2.00000
279 -2.4192 2.00000
280 -1.3715 1.99993
281 2.5454 -0.00000
282 3.1386 -0.00000
283 3.6224 -0.00000
284 4.0083 -0.00000
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286 4.4664 0.00000
287 4.4966 0.00000
288 4.5644 0.00000
289 4.6096 0.00000
290 4.8069 0.00000
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295 5.2410 0.00000
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297 5.3653 0.00000
298 5.3775 0.00000
299 5.4492 0.00000
300 5.4848 0.00000
301 5.5915 0.00000
302 5.6395 0.00000
303 5.7105 0.00000
304 5.7172 0.00000
305 5.8508 0.00000
306 5.9071 0.00000
307 5.9863 0.00000
308 6.0285 0.00000
309 6.0829 0.00000
310 6.1113 0.00000
311 6.1929 0.00000
312 6.2251 0.00000
313 6.2497 0.00000
314 6.2616 0.00000
315 6.3415 0.00000
316 6.3544 0.00000
317 6.3678 0.00000
318 6.4151 0.00000
319 6.4559 0.00000
320 6.5198 0.00000
321 6.5493 0.00000
322 6.5611 0.00000
323 6.5706 0.00000
324 6.5946 0.00000
325 6.6359 0.00000
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327 6.6654 0.00000
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332 6.8475 0.00000
333 6.8579 0.00000
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335 6.8835 0.00000
336 6.9224 0.00000
337 6.9965 0.00000
338 7.0040 0.00000
339 7.0475 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
19.209 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 0.666
------------------------ 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 57507.82125 57456.80700-69112.72033 -94.47384 437.21170 -164.23387
Hartree 67452.91679 67161.57354-56834.60797 -4.99517 462.97838 -106.96717
E(xc) -2610.87786 -2609.39952 -2611.00577 0.53282 -0.15133 -0.35691
Local ************************118045.99564 102.18868 -918.75934 241.50338
n-local -800.32231 -795.25540 -780.38781 -10.78373 -4.15292 -0.07479
augment 335.38209 332.19530 329.55818 1.09546 1.55518 1.89815
Kinetic 10531.10631 10479.34603 10438.49702 14.91435 23.44654 26.98337
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9190573 -24.8144793 -41.0738569 8.4785720 2.1282096 -1.2478426
in kB -13.6262928 -17.8724212 -29.5831019 6.1066206 1.5328252 -0.8987482
external PRESSURE = -20.3606053 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 -.440E+01 -.103E+02 -.732E+02 -.448E+00 -.745E+00 -.425E-01 -.196E-04 -.112E-03 -.270E-03
0.232E+01 0.782E+01 0.231E+03 -.248E+01 -.762E+01 -.231E+03 0.779E-01 -.258E+00 -.311E+00 -.178E-04 -.537E-04 0.171E-03
0.448E+02 0.563E+02 -.458E+03 -.448E+02 -.574E+02 0.458E+03 -.227E-01 0.104E+01 0.304E+00 0.112E-04 -.295E-03 0.410E-03
0.247E+01 -.906E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.900E-04 -.421E-04 0.185E-03
0.185E+02 0.759E-01 -.775E+02 -.156E+02 0.132E+01 0.781E+02 -.291E+01 -.871E+00 -.115E+01 -.940E-04 -.612E-04 -.495E-03
0.814E+01 0.280E+00 0.375E+03 -.796E+01 -.983E-01 -.375E+03 -.188E+00 -.170E+00 0.288E+00 -.740E-04 -.334E-04 0.393E-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 0.166E-04 0.684E-04 -.213E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.178E-04 -.109E-04 -.132E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.573E-05 -.664E-04 -.131E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.116E-04 0.423E-05 0.223E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.923E-05 0.737E-04 -.103E-03
-.350E+02 0.374E+02 -.269E+02 0.409E+02 -.402E+02 0.225E+02 -.585E+01 0.282E+01 0.435E+01 -.245E-04 -.394E-04 0.214E-04
0.458E+02 0.544E+02 -.969E+02 -.517E+02 -.590E+02 0.935E+02 0.582E+01 0.463E+01 0.332E+01 -.775E-05 -.112E-03 0.698E-04
0.468E+02 -.765E+02 -.146E+03 -.518E+02 0.832E+02 0.145E+03 0.495E+01 -.667E+01 0.456E+00 -.978E-04 -.111E-04 0.141E-03
-.259E+02 0.752E+02 -.164E+03 0.284E+02 -.829E+02 0.164E+03 -.258E+01 0.772E+01 -.571E+00 0.542E-04 -.559E-04 0.279E-03
0.329E+02 -.195E+01 -.203E+03 -.369E+02 -.696E+00 0.210E+03 0.405E+01 0.261E+01 -.680E+01 -.457E-07 0.534E-04 0.380E-03
-.881E+02 0.892E+01 -.164E+03 0.960E+02 -.974E+01 0.167E+03 -.796E+01 0.866E+00 -.229E+01 -.421E-04 0.764E-04 0.130E-03
-.530E+02 0.229E+02 -.123E+03 0.588E+02 -.261E+02 0.123E+03 -.661E+01 0.368E+01 -.585E+00 -.178E-03 0.917E-04 0.125E-03
0.342E+02 -.239E+02 -.539E+02 -.360E+02 0.240E+02 0.457E+02 0.175E+01 -.192E+00 0.814E+01 -.644E-04 0.679E-04 0.295E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.201E+02 0.103E+03 -.377E-12 0.448E-12 0.753E-12 0.139E+03 0.201E+02 -.103E+03 -.754E-03 0.115E-02 0.248E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.013622 0.081795 0.073412
3.65212 1.18156 7.18930 -0.085883 -0.053608 -0.080311
2.94503 0.85271 14.25475 -0.009003 -0.007756 -0.011750
0.98910 3.84707 3.50002 -0.006937 -0.017855 -0.033715
0.92085 3.69558 10.83033 -0.043976 0.525840 -0.577916
3.43530 3.58730 5.34971 -0.011037 0.012010 -0.084285
3.37309 3.35466 12.55927 -0.005211 -0.014007 0.029943
1.26609 6.12413 8.94221 -0.112286 -0.235837 0.232602
3.70954 6.05660 7.17783 -0.031365 0.002659 0.036012
3.23530 5.73348 14.49267 -0.027911 -0.042674 -0.068727
1.11662 8.70475 3.42756 0.000945 -0.009230 -0.041739
0.87078 8.50959 10.85368 0.398231 -0.194991 -0.036673
3.51474 8.46827 5.34655 -0.020159 -0.031014 -0.093515
3.38636 8.16336 12.63630 0.000134 0.044019 -0.003176
6.09869 1.66134 9.05363 0.034021 -0.041217 -0.229402
8.48284 0.93746 7.21389 0.069515 -0.035761 -0.115190
7.93774 1.18031 14.44832 0.004113 0.011669 0.017278
5.82459 3.56938 3.47336 0.043794 -0.007879 -0.014142
5.85726 4.11193 10.79327 -0.260163 0.855469 -0.185896
8.26296 3.36034 5.36980 0.009017 0.066914 -0.088876
8.18652 3.43559 12.55410 0.014708 0.001095 0.000367
6.17059 6.58832 9.01652 -0.061125 -0.080739 0.104476
8.54518 5.86533 7.14066 0.072377 0.014901 0.013298
7.96866 6.38185 15.21985 -0.017816 -0.026203 -0.022062
5.89578 8.44666 3.45139 0.049295 -0.008789 0.002400
5.76001 8.98597 10.84576 0.373555 -0.651903 0.561655
8.36136 8.25931 5.29831 0.010927 0.003889 -0.108033
8.21517 8.33327 12.75355 0.010626 0.025758 -0.011590
9.40593 3.75892 15.25864 0.024471 -0.038658 -0.025349
5.29355 2.10662 15.17155 0.009041 -0.035768 -0.053089
5.52200 5.01140 16.25628 -0.513127 0.181725 -0.324613
0.70693 0.14143 2.41478 -0.017093 -0.014978 0.022116
0.80354 0.27316 10.26625 -0.113215 -0.008531 -0.035853
2.94701 2.33916 6.28181 0.005295 0.007913 0.035989
2.90191 1.80831 12.92593 -0.014971 0.020968 -0.030055
1.51405 2.61122 2.51433 0.000612 0.037480 0.011319
1.53129 2.68814 9.71572 -0.029606 -0.172060 -0.068231
4.08418 4.76374 6.26957 0.020798 -0.068491 -0.006032
3.51681 4.23680 13.93381 0.000650 0.038775 -0.016149
4.54227 3.00340 4.30632 0.032750 -0.020488 0.011424
4.37915 3.64663 11.25426 -0.488861 -0.670511 1.154797
2.17960 4.23687 4.54798 -0.038112 0.019970 0.020562
1.95057 3.96712 12.01928 0.013024 0.004567 0.001966
2.61443 0.67776 8.34077 0.027535 -0.005346 -0.014704
1.47988 0.66379 14.94099 -0.004122 0.008899 -0.001768
0.14594 1.40314 7.86828 -0.037190 0.026307 -0.022957
8.74257 2.23289 15.43031 -0.007664 0.008868 0.008455
0.50429 5.06347 2.56386 -0.008893 -0.017409 0.023406
0.70026 5.12930 10.09721 -0.298865 0.181122 -0.496662
3.01379 7.22496 6.27768 -0.012997 0.050624 -0.007668
3.72474 6.70705 13.26455 0.054539 -0.007278 0.017198
1.62502 7.42434 2.49227 0.003354 0.006638 0.023987
1.41301 7.57706 9.64875 -0.039583 0.134325 0.033570
4.11910 9.66193 6.27926 0.020883 -0.024054 0.025465
3.68259 9.21072 13.84596 0.003077 -0.028126 -0.026243
4.65353 7.88023 4.34164 0.015536 0.004297 0.031844
4.29534 8.47306 11.32413 0.113819 -0.084621 0.049147
2.28489 9.10392 4.49575 -0.012248 0.025587 0.034711
1.83632 8.39198 12.16770 0.050907 -0.058656 0.011056
2.70938 5.61923 8.39061 0.069044 0.019712 -0.070960
0.28934 6.25201 7.65414 -0.016709 0.065657 -0.081656
8.93171 5.20137 15.92813 0.019338 0.004343 0.025731
5.44646 9.61874 2.44216 0.012166 -0.010823 0.014115
5.61774 0.77526 10.33697 0.069437 -0.055554 0.256057
7.97477 1.89250 6.00260 -0.026211 0.024108 0.041150
7.65955 1.95627 13.02986 0.008408 0.028696 -0.016258
6.34807 2.30089 2.53032 -0.009513 0.026229 0.006881
6.42912 3.15709 9.60395 0.086095 -0.052959 0.202371
8.57548 4.32833 6.63677 -0.010982 -0.087448 -0.032142
9.02367 4.16007 13.72285 0.016493 -0.001653 -0.006607
9.51132 3.20221 4.34874 0.052500 -0.032251 0.003818
9.23204 3.17467 11.40587 1.083992 -0.332801 -1.722041
6.98899 3.94268 4.55149 -0.045021 0.013046 0.014585
6.89325 4.23847 12.04757 0.002480 0.001750 -0.001675
7.40348 0.94330 8.42361 -0.097870 0.025403 0.085403
6.50493 0.96323 15.23434 0.030455 -0.025777 -0.013800
4.96210 1.80524 7.91040 0.077562 0.018305 0.095019
3.83306 1.48141 15.49397 -0.013472 0.018220 0.002267
5.40975 4.75821 2.47045 -0.008164 -0.002131 -0.008239
5.73783 5.63544 10.25661 -0.193895 0.060420 -0.329933
8.05979 6.77225 5.88408 -0.032700 0.040736 0.007964
8.22086 6.99043 13.69976 0.040656 -0.009906 -0.003414
6.38818 7.16377 2.51243 0.008957 0.017678 0.013912
6.32809 8.08806 9.62085 -0.012297 0.127574 -0.046815
8.67768 9.19784 6.59030 0.012072 -0.022122 0.021671
8.64731 9.52913 13.90703 0.008119 -0.004082 -0.004060
9.60864 8.12604 4.27782 0.060679 -0.026575 0.023229
9.13650 8.06737 11.37972 -0.680371 0.454137 1.614275
7.09137 8.85605 4.48321 -0.051425 0.036878 0.002641
6.76715 8.82099 12.15902 0.011510 -0.003253 0.001545
7.57319 6.05444 8.42243 -0.024287 -0.005526 -0.000862
6.51150 5.65723 15.13360 0.065035 -0.001608 -0.113792
5.07830 6.63346 7.82361 0.011814 0.022261 -0.042780
4.06850 5.72461 15.92373 0.354480 -0.152510 0.118420
5.56150 3.37748 16.13595 0.074555 -0.071392 -0.010815
5.25149 2.54265 13.57668 0.002722 -0.036989 -0.056687
8.05789 7.55987 16.35117 0.009356 -0.008560 0.019391
1.18201 3.57652 15.79800 -0.003218 -0.020321 -0.000846
1.72339 6.25821 14.80249 -0.034107 0.078430 -0.010112
5.94499 5.36455 17.79369 -0.101399 0.166130 0.108942
3.52384 6.77142 18.71644 0.762621 -0.394078 0.338607
1.01464 1.08523 2.51103 0.002795 -0.016310 -0.013334
1.95568 2.89529 1.69761 0.007071 -0.015330 -0.005019
0.94436 5.95778 2.56480 0.010461 0.012166 -0.011767
2.05618 7.67303 1.65822 -0.000268 -0.016103 0.001291
5.78160 0.81113 2.52924 0.002022 -0.015313 -0.027481
6.72430 2.56641 1.67514 0.000105 -0.011981 0.004175
5.78424 5.68039 2.53562 0.012773 0.019734 -0.010579
6.77779 7.41649 1.65929 0.003850 -0.018369 0.005103
5.99875 2.17762 13.05131 0.006192 -0.010855 -0.021568
0.79495 0.10945 14.51881 -0.015565 -0.006445 -0.003774
7.47048 8.32874 16.26687 -0.004210 0.003807 -0.000430
1.46979 2.64217 15.85246 -0.001482 0.016831 0.001028
1.27129 5.93811 15.60109 0.057751 -0.038114 0.116658
6.87969 5.25158 18.03268 -0.016578 0.039740 0.068574
4.39326 6.28354 18.76474 -0.826293 0.498907 -0.080824
3.34047 6.78217 17.76251 0.000720 -0.023408 -0.118636
-----------------------------------------------------------------------------------
total drift: 0.103676 0.028371 -0.006737
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1935467363 eV
energy without entropy= -847.2051425792 energy(sigma->0) = -847.19741202
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.969 0.492 2.083
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.621 0.980 0.511 2.112
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 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 0.470 2.034
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 2.083
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 2.961 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 2.988 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 2.952 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 2.975 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 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
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 4.233
93 1.231 3.007 0.005 4.242
94 1.238 2.965 0.006 4.209
95 1.232 2.992 0.005 4.230
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 2.964 0.011 4.217
100 1.240 2.967 0.010 4.217
101 1.250 2.924 0.015 4.189
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 0.151 0.006 0.000 0.158
116 0.149 0.005 0.000 0.154
117 0.157 0.006 0.000 0.164
--------------------------------------------------
tot 108.13 239.31 16.12 363.56
total amount of memory used by VASP MPI-rank0 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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): 1022.265
User time (sec): 840.826
System time (sec): 181.438
Elapsed time (sec): 1023.502
Maximum memory used (kb): 942288.
Average memory used (kb): N/A
Minor page faults: 301981
Major page faults: 0
Voluntary context switches: 22567