./iterations/neb0_image01_iter51_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 13:13:24
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- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.589 0.619- 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 1.62 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.655 0.650- 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 0.647- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.566 0.514 0.693- 94 1.63 92 1.63 100 1.64 95 1.64
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.298 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 0.384 0.689 0.566- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 26 1.62 14 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.860 0.519- 14 1.63 12 1.64
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.917 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 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 0.098 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.152 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.845 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.978 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.68
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.669 0.580 0.645- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.679- 31 1.63 10 1.66
95 0.572 0.346 0.689- 30 1.62 31 1.64
96 0.539 0.260 0.579- 110 0.98 30 1.66
97 0.827 0.775 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.177 0.644 0.632- 114 0.97 10 1.63
100 0.609 0.553 0.759- 115 0.97 31 1.64
101 0.364 0.693 0.799- 116 0.97 117 0.99
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.616 0.223 0.557- 96 0.98
111 0.081 0.011 0.620- 45 0.98
112 0.767 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.132 0.609 0.667- 99 0.97
115 0.705 0.540 0.770- 100 0.97
116 0.451 0.645 0.801- 101 0.97
117 0.345 0.695 0.758- 101 0.99
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
0.302042610 0.087467530 0.608358210
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346276940 0.344087720 0.536052810
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331847180 0.588515960 0.618545480
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347903630 0.837660620 0.539374970
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814774330 0.121286990 0.616697010
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840254200 0.352875760 0.535862310
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818030280 0.654682380 0.649586400
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843272530 0.855388470 0.544406470
0.965414250 0.385757830 0.651261930
0.543471180 0.215639690 0.647361410
0.565652090 0.514359710 0.693093560
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297530890 0.185575620 0.551622110
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.361106750 0.434981890 0.594703470
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200286190 0.407211320 0.513054280
0.268303470 0.069554680 0.356021960
0.151600700 0.068335730 0.637597030
0.014977020 0.143995640 0.335854020
0.896974590 0.229359020 0.658694650
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.383781070 0.688547590 0.566493460
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377845030 0.945217870 0.590964200
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188809940 0.859939820 0.519285590
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917327800 0.533854560 0.679909670
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786202970 0.201078290 0.556169460
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926394500 0.427039690 0.585696480
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707447910 0.435064940 0.514225730
0.759774050 0.096805540 0.359557990
0.667739440 0.098235090 0.650095230
0.509230030 0.185260820 0.337651730
0.393249630 0.152132190 0.661212410
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.844653290 0.717492080 0.584724210
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887703040 0.978161190 0.593563400
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694581530 0.905296410 0.518993920
0.777189760 0.621330640 0.359507640
0.668866370 0.579627120 0.645250050
0.521155360 0.680751250 0.333947090
0.418194580 0.586850250 0.679493420
0.571980300 0.346110340 0.688534740
0.538761000 0.260127260 0.579177160
0.826915240 0.775493540 0.697937680
0.121486570 0.366830900 0.674221530
0.177260750 0.643541740 0.632419260
0.609214260 0.552694600 0.758979890
0.364092480 0.693492430 0.799440370
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
0.615966310 0.223326330 0.556829390
0.081183350 0.011304130 0.619698110
0.766889770 0.854616660 0.694399790
0.150940510 0.270961040 0.676606820
0.131898540 0.609010790 0.666574520
0.704853010 0.539537510 0.769544090
0.451171920 0.645328220 0.800929230
0.344725230 0.694893730 0.758111720
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
0.30204261 0.08746753 0.60835821
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34627694 0.34408772 0.53605281
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33184718 0.58851596 0.61854548
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34790363 0.83766062 0.53937497
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81477433 0.12128699 0.61669701
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84025420 0.35287576 0.53586231
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81803028 0.65468238 0.64958640
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84327253 0.85538847 0.54440647
0.96541425 0.38575783 0.65126193
0.54347118 0.21563969 0.64736141
0.56565209 0.51435971 0.69309356
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29753089 0.18557562 0.55162211
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36110675 0.43498189 0.59470347
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20028619 0.40721132 0.51305428
0.26830347 0.06955468 0.35602196
0.15160070 0.06833573 0.63759703
0.01497702 0.14399564 0.33585402
0.89697459 0.22935902 0.65869465
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38378107 0.68854759 0.56649346
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37784503 0.94521787 0.59096420
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18880994 0.85993982 0.51928559
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91732780 0.53385456 0.67990967
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78620297 0.20107829 0.55616946
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92639450 0.42703969 0.58569648
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70744791 0.43506494 0.51422573
0.75977405 0.09680554 0.35955799
0.66773944 0.09823509 0.65009523
0.50923003 0.18526082 0.33765173
0.39324963 0.15213219 0.66121241
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84465329 0.71749208 0.58472421
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88770304 0.97816119 0.59356340
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69458153 0.90529641 0.51899392
0.77718976 0.62133064 0.35950764
0.66886637 0.57962712 0.64525005
0.52115536 0.68075125 0.33394709
0.41819458 0.58685025 0.67949342
0.57198030 0.34611034 0.68853474
0.53876100 0.26012726 0.57917716
0.82691524 0.77549354 0.69793768
0.12148657 0.36683090 0.67422153
0.17726075 0.64354174 0.63241926
0.60921426 0.55269460 0.75897989
0.36409248 0.69349243 0.79944037
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
0.61596631 0.22332633 0.55682939
0.08118335 0.01130413 0.61969811
0.76688977 0.85461666 0.69439979
0.15094051 0.27096104 0.67660682
0.13189854 0.60901079 0.66657452
0.70485301 0.53953751 0.76954409
0.45117192 0.64532822 0.80092923
0.34472523 0.69489373 0.75811172
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94319985 0.85231160 14.25242147
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37423331 3.35290085 12.55847370
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23362511 5.73468784 14.49108557
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.39008430 8.16243313 12.63630420
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93942180 1.18185924 14.44778021
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18770581 3.43853433 12.55401072
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97114882 6.37943461 15.21830231
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21711738 8.33517898 12.75418057
9.40730538 3.75894774 15.25755609
5.29575709 2.10126214 15.16617596
5.51189497 5.01208561 16.23757413
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89923620 1.80830823 12.92322627
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51873973 4.23860273 13.93252259
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95165273 3.96799741 12.01967149
2.61443487 0.67776306 8.34076855
1.47724573 0.66588522 14.93741919
0.14594088 1.40313959 7.86828051
8.74040744 2.23494769 15.43168748
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.73968556 6.70942805 13.27162750
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68184288 9.21050539 13.84492017
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83982447 8.37952879 12.16565663
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93873563 5.20204967 15.92870618
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66101332 1.95937120 13.02976013
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02708445 4.16121139 13.72150971
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89359882 4.23941200 12.04711585
7.40348147 0.94330416 8.42360953
6.50666678 0.95723415 15.23022302
4.96210037 1.80524071 7.91039668
3.83195023 1.48242474 15.49067275
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.23057195 6.99147242 13.69873168
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65006249 9.53151565 13.90581339
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76822469 8.82149791 12.15882348
7.57318572 6.05444458 8.42242995
6.51764795 5.64807214 15.11671169
5.07830460 6.63345802 7.82360556
4.07502181 5.71845663 15.91895441
5.57355908 3.37260991 16.13077156
5.24985959 2.53476326 13.56877717
8.05772671 7.55665721 16.35106063
1.18380401 3.57451768 15.79544625
1.72728547 6.27087665 14.81611605
5.93637870 5.38563304 17.78113799
3.54783363 6.75761216 18.72903317
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
6.00217283 2.17616322 13.04522076
0.79107654 0.11015106 14.51808902
7.47281932 8.32765821 16.26817607
1.47081263 2.64033108 15.85132806
1.28526158 5.93439602 15.61629455
6.86831328 5.25742615 18.02863269
4.39636356 6.28828468 18.76391370
3.35911295 6.77126687 17.76079878
--------------------------------------------------------------------------------------------------------
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 426149. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12083. 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 1350
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) : 0.4231470E+04 (-0.2386330E+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 = 45898.45922194
-Hartree energ DENC = -76004.32294965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79329539
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00784542
eigenvalues EBANDS = -1935.51197951
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.46965915 eV
energy without entropy = 4231.47750457 energy(sigma->0) = 4231.47227429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662147E+04 (-0.4559114E+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 = 45898.45922194
-Hartree energ DENC = -76004.32294965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79329539
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02068674
eigenvalues EBANDS = -6597.68777391
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.67760309 eV
energy without entropy = -430.69828983 energy(sigma->0) = -430.68449867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5127875E+03 (-0.5105737E+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 = 45898.45922194
-Hartree energ DENC = -76004.32294965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79329539
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01200489
eigenvalues EBANDS = -7110.46658376
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.46509479 eV
energy without entropy = -943.47709968 energy(sigma->0) = -943.46909642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221246E+02 (-0.1216693E+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 = 45898.45922194
-Hartree energ DENC = -76004.32294965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79329539
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01194770
eigenvalues EBANDS = -7122.67898634
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.67755456 eV
energy without entropy = -955.68950227 energy(sigma->0) = -955.68153713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4012510E+00 (-0.4006994E+00)
number of electron 559.9999934 magnetization
augmentation part 51.8838720 magnetization
Broyden mixing:
rms(total) = 0.81236E+01 rms(broyden)= 0.81180E+01
rms(prec ) = 0.84353E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45898.45922194
-Hartree energ DENC = -76004.32294965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79329539
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01193436
eigenvalues EBANDS = -7123.08022401
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.07880556 eV
energy without entropy = -956.09073993 energy(sigma->0) = -956.08278368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080439E+03 (-0.4709837E+02)
number of electron 559.9999948 magnetization
augmentation part 42.2391331 magnetization
Broyden mixing:
rms(total) = 0.37626E+01 rms(broyden)= 0.37603E+01
rms(prec ) = 0.37953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45898.45922194
-Hartree energ DENC = -77309.05101875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.76288421
PAW double counting = 45909.82097493 -45513.18174802
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5770.57398684
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.03490573 eV
energy without entropy = -848.04650154 energy(sigma->0) = -848.03877100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4635912E+00 (-0.1437262E+01)
number of electron 559.9999949 magnetization
augmentation part 41.5614121 magnetization
Broyden mixing:
rms(total) = 0.14621E+01 rms(broyden)= 0.14619E+01
rms(prec ) = 0.14901E+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 = 45898.45922194
-Hartree energ DENC = -77516.89618955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.90640350
PAW double counting = 65559.70779825 -65162.73238733
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.74492814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.57131452 eV
energy without entropy = -847.58291035 energy(sigma->0) = -847.57517979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3357411E+00 (-0.9567784E-01)
number of electron 559.9999949 magnetization
augmentation part 41.7746573 magnetization
Broyden mixing:
rms(total) = 0.59234E+00 rms(broyden)= 0.59232E+00
rms(prec ) = 0.60960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5578
1.0864 1.0864 2.5006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45898.45922194
-Hartree energ DENC = -77613.95382913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.88941731
PAW double counting = 75618.57762417 -75221.65573141
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.28104309
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23557337 eV
energy without entropy = -847.24716922 energy(sigma->0) = -847.23943866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4473683E-01 (-0.4100158E-01)
number of electron 559.9999949 magnetization
augmentation part 41.6999563 magnetization
Broyden mixing:
rms(total) = 0.85685E-01 rms(broyden)= 0.85641E-01
rms(prec ) = 0.96186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
2.5217 1.0375 1.0375 1.4102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45898.45922194
-Hartree energ DENC = -77737.85114325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.79714265
PAW double counting = 83450.60385399 -83054.25536938
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.67330933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19083655 eV
energy without entropy = -847.20243239 energy(sigma->0) = -847.19470183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6617373E-02 (-0.7052105E-02)
number of electron 559.9999949 magnetization
augmentation part 41.6568115 magnetization
Broyden mixing:
rms(total) = 0.58878E-01 rms(broyden)= 0.58849E-01
rms(prec ) = 0.67074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3868
2.5553 1.6696 1.0269 1.0269 0.6552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45898.45922194
-Hartree energ DENC = -77761.03499306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35296362
PAW double counting = 83012.53388119 -82616.14924066
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5339.08805379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19745392 eV
energy without entropy = -847.20904976 energy(sigma->0) = -847.20131920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.9869693E-04 (-0.6494068E-03)
number of electron 559.9999949 magnetization
augmentation part 41.6703318 magnetization
Broyden mixing:
rms(total) = 0.33188E-01 rms(broyden)= 0.33185E-01
rms(prec ) = 0.42012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4771
2.5011 2.2605 1.0308 1.0308 1.0198 1.0198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45898.45922194
-Hartree energ DENC = -77771.73201584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45660012
PAW double counting = 82800.15107345 -82403.68464880
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.57635293
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19735522 eV
energy without entropy = -847.20895107 energy(sigma->0) = -847.20122050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1535589E-02 (-0.7019307E-03)
number of electron 559.9999949 magnetization
augmentation part 41.6708833 magnetization
Broyden mixing:
rms(total) = 0.11689E-01 rms(broyden)= 0.11677E-01
rms(prec ) = 0.20700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5053
2.9587 2.5200 1.1482 1.1482 0.9023 0.9298 0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45898.45922194
-Hartree energ DENC = -77788.62995624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59594588
PAW double counting = 82479.48329748 -82082.95045385
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.88571285
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19889081 eV
energy without entropy = -847.21048665 energy(sigma->0) = -847.20275609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3408579E-02 (-0.4312680E-03)
number of electron 559.9999949 magnetization
augmentation part 41.6760951 magnetization
Broyden mixing:
rms(total) = 0.13432E-01 rms(broyden)= 0.13426E-01
rms(prec ) = 0.17529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
3.1307 2.5401 1.1473 1.1473 1.1464 1.1464 0.8854 0.8854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45898.45922194
-Hartree energ DENC = -77801.07556438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66590499
PAW double counting = 82384.29051935 -81987.70970530
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5299.56144283
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20229939 eV
energy without entropy = -847.21389523 energy(sigma->0) = -847.20616467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.3952057E-02 (-0.2788112E-03)
number of electron 559.9999949 magnetization
augmentation part 41.6753787 magnetization
Broyden mixing:
rms(total) = 0.93764E-02 rms(broyden)= 0.93681E-02
rms(prec ) = 0.12240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6013
3.5032 2.4445 2.2230 1.1355 1.1355 0.8960 1.0328 1.0208 1.0208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45898.45922194
-Hartree energ DENC = -77808.23599406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69181969
PAW double counting = 82433.10079200 -82036.51991504
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5292.43094282
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20625145 eV
energy without entropy = -847.21784729 energy(sigma->0) = -847.21011673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4865594E-02 (-0.1220907E-03)
number of electron 559.9999949 magnetization
augmentation part 41.6733173 magnetization
Broyden mixing:
rms(total) = 0.36090E-02 rms(broyden)= 0.36028E-02
rms(prec ) = 0.53808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7130
4.8173 2.7745 2.4835 1.0779 1.0779 1.0854 1.0854 0.9244 0.9244 0.8795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45898.45922194
-Hartree energ DENC = -77816.81069643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72601274
PAW double counting = 82532.25616941 -82135.68313663
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.88745491
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21111704 eV
energy without entropy = -847.22271288 energy(sigma->0) = -847.21498232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2183278E-02 (-0.4029698E-04)
number of electron 559.9999949 magnetization
augmentation part 41.6720611 magnetization
Broyden mixing:
rms(total) = 0.36460E-02 rms(broyden)= 0.36447E-02
rms(prec ) = 0.43123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7147
5.3416 2.8280 2.4700 1.0209 1.0209 1.0256 1.0256 1.1955 1.1194 0.8526
0.9610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45898.45922194
-Hartree energ DENC = -77820.84605246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73050001
PAW double counting = 82547.07283998 -82150.50379500
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5279.85478162
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21330032 eV
energy without entropy = -847.22489616 energy(sigma->0) = -847.21716560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1058883E-02 (-0.1931802E-04)
number of electron 559.9999949 magnetization
augmentation part 41.6722368 magnetization
Broyden mixing:
rms(total) = 0.24889E-02 rms(broyden)= 0.24873E-02
rms(prec ) = 0.29545E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7299
5.6612 2.8282 2.4561 1.3374 1.3374 1.2953 1.0547 1.0547 0.8756 0.8756
0.9915 0.9915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45898.45922194
-Hartree energ DENC = -77821.95551407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72566545
PAW double counting = 82531.94290237 -82135.37456800
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.74083372
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21435920 eV
energy without entropy = -847.22595505 energy(sigma->0) = -847.21822448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.7234409E-03 (-0.2699712E-05)
number of electron 559.9999949 magnetization
augmentation part 41.6724770 magnetization
Broyden mixing:
rms(total) = 0.13362E-02 rms(broyden)= 0.13360E-02
rms(prec ) = 0.17022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8748
6.9123 3.2430 2.5516 2.4693 0.9692 0.9692 1.1770 1.1770 0.8686 1.0435
1.0435 0.9742 0.9742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45898.45922194
-Hartree energ DENC = -77822.62932685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72250289
PAW double counting = 82521.17532228 -82124.60776871
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.06380104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21508264 eV
energy without entropy = -847.22667849 energy(sigma->0) = -847.21894792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5462277E-03 (-0.4137000E-05)
number of electron 559.9999949 magnetization
augmentation part 41.6728393 magnetization
Broyden mixing:
rms(total) = 0.71248E-03 rms(broyden)= 0.71172E-03
rms(prec ) = 0.85580E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8605
7.1055 3.4197 2.6167 2.4791 1.2409 1.2409 0.9879 0.9879 1.0290 1.0290
0.8691 0.8691 1.0863 1.0863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45898.45922194
-Hartree energ DENC = -77823.33301707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71985140
PAW double counting = 82514.21345010 -82117.64664172
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.35726035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21562887 eV
energy without entropy = -847.22722471 energy(sigma->0) = -847.21949415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.9174862E-04 (-0.3108166E-05)
number of electron 559.9999949 magnetization
augmentation part 41.6725359 magnetization
Broyden mixing:
rms(total) = 0.67838E-03 rms(broyden)= 0.67727E-03
rms(prec ) = 0.75326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8194
7.3477 3.5445 2.8031 2.4761 1.2603 1.2603 0.9831 0.9831 1.1233 1.1233
0.9101 0.9101 0.9639 0.8011 0.8011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45898.45922194
-Hartree energ DENC = -77823.46427937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72278299
PAW double counting = 82515.81514579 -82119.24819023
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.22916857
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21572062 eV
energy without entropy = -847.22731646 energy(sigma->0) = -847.21958590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3339943E-04 (-0.3368228E-06)
number of electron 559.9999949 magnetization
augmentation part 41.6726897 magnetization
Broyden mixing:
rms(total) = 0.58735E-03 rms(broyden)= 0.58732E-03
rms(prec ) = 0.63564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8262
7.4145 3.7600 2.8177 2.4502 1.6603 1.2530 1.2530 1.0540 1.0540 0.8620
0.9005 0.9005 0.9745 0.9745 0.9451 0.9451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45898.45922194
-Hartree energ DENC = -77823.51122211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72244617
PAW double counting = 82515.20592123 -82118.63787937
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.18300871
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21575402 eV
energy without entropy = -847.22734986 energy(sigma->0) = -847.21961930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2000620E-04 (-0.2105679E-06)
number of electron 559.9999949 magnetization
augmentation part 41.6727277 magnetization
Broyden mixing:
rms(total) = 0.26994E-03 rms(broyden)= 0.26983E-03
rms(prec ) = 0.30463E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9027
7.8083 4.6729 2.9286 2.4985 2.2174 1.2443 1.2443 0.9883 0.9883 0.9685
0.9685 1.0176 1.0176 1.0451 1.0096 0.8637 0.8637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45898.45922194
-Hartree energ DENC = -77823.55392224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72303916
PAW double counting = 82517.41367955 -82120.84507967
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.14147959
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21577402 eV
energy without entropy = -847.22736987 energy(sigma->0) = -847.21963931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8142451E-05 (-0.1674189E-06)
number of electron 559.9999949 magnetization
augmentation part 41.6727277 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45898.45922194
-Hartree energ DENC = -77823.61513604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72364872
PAW double counting = 82517.87248949 -82121.30364285
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.08113027
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21578217 eV
energy without entropy = -847.22737801 energy(sigma->0) = -847.21964745
--------------------------------------------------------------------------------------------------------
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 -90.3122 2 -90.3001 3 -90.2499 4 -89.9470 5 -90.0655
6 -90.2172 7 -90.4290 8 -90.1761 9 -90.2390 10 -90.2308
11 -89.9177 12 -90.4447 13 -90.2039 14 -90.3798 15 -90.4615
16 -90.2813 17 -91.1980 18 -89.9634 19 -90.4047 20 -90.1887
21 -90.4789 22 -90.2441 23 -90.1696 24 -90.6596 25 -89.9407
26 -90.5922 27 -90.1820 28 -91.2000 29 -90.7885 30 -90.7120
31 -90.5122 32 -75.4316 33 -76.3252 34 -76.1496 35 -76.0050
36 -76.4470 37 -76.1251 38 -76.1405 39 -75.9566 40 -76.0567
41 -76.2438 42 -76.0643 43 -75.7020 44 -76.1978 45 -76.3188
46 -76.1984 47 -76.7600 48 -75.4611 49 -75.9675 50 -76.0994
51 -76.2037 52 -76.4111 53 -76.2014 54 -76.1575 55 -76.2248
56 -76.0433 57 -76.3610 58 -76.0432 59 -76.3624 60 -76.1165
61 -76.0682 62 -76.5107 63 -75.4637 64 -76.5226 65 -76.1318
66 -76.9485 67 -76.5027 68 -76.4356 69 -76.1142 70 -76.6081
71 -76.0667 72 -76.3774 73 -76.0519 74 -76.5557 75 -76.2758
76 -76.7989 77 -76.2925 78 -76.4068 79 -75.4908 80 -76.1144
81 -76.0849 82 -76.5169 83 -76.4832 84 -76.2488 85 -76.1580
86 -76.9605 87 -76.0414 88 -76.5384 89 -76.0335 90 -76.4970
91 -76.1786 92 -76.2928 93 -76.1886 94 -76.3467 95 -76.6179
96 -76.6100 97 -76.2992 98 -76.4048 99 -76.0730 100 -76.4345
101 -74.6955 102 -38.9193 103 -40.6557 104 -38.9547 105 -40.6035
106 -38.9370 107 -40.7082 108 -38.9660 109 -40.6852 110 -40.5013
111 -40.3251 112 -40.5669 113 -40.2945 114 -40.1823 115 -40.6688
116 -38.6741 117 -38.6002
E-fermi : -1.2040 XC(G=0): -6.1506 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.8715 2.00000
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254 -3.2160 2.00000
255 -3.1970 2.00000
256 -3.1721 2.00000
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259 -3.1001 2.00000
260 -3.0800 2.00000
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262 -3.0533 2.00000
263 -3.0307 2.00000
264 -3.0085 2.00000
265 -2.9984 2.00000
266 -2.9852 2.00000
267 -2.9673 2.00000
268 -2.9478 2.00000
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270 -2.8417 2.00000
271 -2.8067 2.00000
272 -2.7517 2.00000
273 -2.7201 2.00000
274 -2.6905 2.00000
275 -2.6549 2.00000
276 -2.5552 2.00000
277 -2.4969 2.00000
278 -2.4554 2.00000
279 -2.4191 2.00000
280 -1.3724 1.99992
281 2.5469 -0.00000
282 3.1397 -0.00000
283 3.6260 -0.00000
284 4.0180 -0.00000
285 4.3729 0.00000
286 4.4696 0.00000
287 4.4999 0.00000
288 4.5661 0.00000
289 4.6122 0.00000
290 4.8062 0.00000
291 4.8374 0.00000
292 5.1021 0.00000
293 5.1606 0.00000
294 5.1929 0.00000
295 5.2394 0.00000
296 5.2887 0.00000
297 5.3621 0.00000
298 5.3782 0.00000
299 5.4474 0.00000
300 5.4831 0.00000
301 5.5892 0.00000
302 5.6347 0.00000
303 5.7085 0.00000
304 5.7119 0.00000
305 5.8493 0.00000
306 5.9085 0.00000
307 5.9880 0.00000
308 6.0306 0.00000
309 6.0850 0.00000
310 6.1167 0.00000
311 6.1888 0.00000
312 6.2224 0.00000
313 6.2512 0.00000
314 6.2634 0.00000
315 6.3364 0.00000
316 6.3479 0.00000
317 6.3625 0.00000
318 6.4094 0.00000
319 6.4493 0.00000
320 6.5116 0.00000
321 6.5462 0.00000
322 6.5583 0.00000
323 6.5779 0.00000
324 6.5890 0.00000
325 6.6311 0.00000
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327 6.6628 0.00000
328 6.7416 0.00000
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333 6.8511 0.00000
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335 6.8805 0.00000
336 6.9258 0.00000
337 6.9888 0.00000
338 6.9954 0.00000
339 7.0354 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9580 2.00000
3 -21.8058 2.00000
4 -21.6985 2.00000
5 -21.6925 2.00000
6 -21.5979 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.413 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.073 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -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 57567.90691 57503.12654-69172.76281 -101.89814 439.96304 -167.24865
Hartree 67501.48342 67204.32133-56882.06998 -7.09583 465.45641 -109.63347
E(xc) -2610.89286 -2609.39569 -2610.99248 0.54113 -0.15263 -0.35018
Local ************************118151.80146 110.69794 -924.44670 247.32702
n-local -800.02248 -795.31492 -780.74557 -10.95364 -4.12049 -0.14633
augment 335.30398 332.15177 329.62477 1.13902 1.56977 1.88905
Kinetic 10530.72839 10479.05877 10439.27552 15.18439 23.65022 26.83481
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.7086807 -24.7750331 -42.2719019 7.6148621 1.9196211 -1.3277473
in kB -12.7545292 -17.8440104 -30.4459838 5.4845408 1.3825911 -0.9562989
external PRESSURE = -20.3481744 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.488E+01 0.111E+02 0.734E+02 -.441E+01 -.103E+02 -.733E+02 -.453E+00 -.751E+00 -.342E-01 -.208E-04 -.117E-03 -.241E-03
0.234E+01 0.783E+01 0.231E+03 -.250E+01 -.762E+01 -.231E+03 0.768E-01 -.258E+00 -.307E+00 -.200E-04 -.602E-04 0.168E-03
0.449E+02 0.564E+02 -.459E+03 -.449E+02 -.575E+02 0.458E+03 -.247E-01 0.104E+01 0.296E+00 0.112E-04 -.299E-03 0.425E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.851E-04 -.868E-05 0.151E-03
0.183E+02 0.622E-01 -.777E+02 -.154E+02 0.134E+01 0.782E+02 -.286E+01 -.868E+00 -.110E+01 -.938E-04 -.695E-04 -.454E-03
0.814E+01 0.283E+00 0.375E+03 -.797E+01 -.999E-01 -.375E+03 -.188E+00 -.170E+00 0.291E+00 -.700E-04 -.343E-04 0.364E-03
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0.282E+02 -.649E+02 -.450E+03 -.300E+02 0.640E+02 0.450E+03 0.182E+01 0.928E+00 0.598E+00 0.462E-04 0.376E-03 0.829E-03
0.329E+01 -.146E+02 0.509E+03 -.352E+01 0.172E+02 -.510E+03 0.230E+00 -.262E+01 0.162E+01 0.854E-04 0.234E-03 0.170E-04
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0.789E+02 0.866E+02 -.866E+03 -.818E+02 -.707E+02 0.897E+03 0.287E+01 -.159E+02 -.310E+02 0.277E-03 -.605E-03 0.865E-03
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0.902E+02 -.464E+02 0.892E+03 -.116E+03 0.420E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.245E-03 -.349E-03 0.904E-04
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0.681E+02 -.483E+02 0.908E+03 -.895E+02 0.416E+02 -.933E+03 0.214E+02 0.665E+01 0.249E+02 0.106E-04 -.309E-03 -.110E-03
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0.160E+00 0.701E+02 0.696E+03 0.269E+00 -.869E+02 -.700E+03 -.377E+00 0.168E+02 0.367E+01 0.775E-04 -.625E-04 0.521E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.820E-05 -.261E-04 -.206E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.911E-05 -.557E-04 -.348E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.214E-04 -.962E-05 0.986E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.125E-04 0.759E-04 -.124E-03
-.352E+02 0.369E+02 -.270E+02 0.411E+02 -.397E+02 0.226E+02 -.587E+01 0.277E+01 0.432E+01 -.179E-04 -.465E-04 0.242E-04
0.456E+02 0.544E+02 -.972E+02 -.514E+02 -.590E+02 0.939E+02 0.582E+01 0.463E+01 0.329E+01 -.101E-04 -.110E-03 0.764E-04
0.466E+02 -.767E+02 -.146E+03 -.515E+02 0.834E+02 0.146E+03 0.492E+01 -.669E+01 0.443E+00 -.855E-04 -.170E-04 0.139E-03
-.258E+02 0.752E+02 -.164E+03 0.284E+02 -.829E+02 0.164E+03 -.257E+01 0.773E+01 -.583E+00 0.459E-04 -.556E-04 0.273E-03
0.322E+02 -.698E+00 -.203E+03 -.360E+02 -.202E+01 0.210E+03 0.393E+01 0.272E+01 -.675E+01 0.192E-05 0.574E-04 0.362E-03
-.876E+02 0.101E+02 -.165E+03 0.954E+02 -.111E+02 0.167E+03 -.789E+01 0.981E+00 -.235E+01 -.370E-04 0.742E-04 0.126E-03
-.559E+02 0.240E+02 -.122E+03 0.635E+02 -.281E+02 0.123E+03 -.735E+01 0.403E+01 -.514E+00 -.162E-03 0.853E-04 0.120E-03
0.344E+02 -.242E+02 -.557E+02 -.359E+02 0.244E+02 0.486E+02 0.168E+01 -.203E+00 0.769E+01 -.614E-04 0.665E-04 0.277E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.188E+02 0.102E+03 -.995E-13 0.210E-12 0.213E-11 0.138E+03 0.188E+02 -.102E+03 -.600E-03 0.914E-03 0.255E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.017627 0.086650 0.062783
3.65212 1.18156 7.18930 -0.085179 -0.053594 -0.086135
2.94320 0.85231 14.25242 -0.011130 0.007757 -0.012773
0.98910 3.84707 3.50002 -0.006846 -0.017631 -0.037718
0.92085 3.69558 10.83033 -0.021279 0.536281 -0.556716
3.43530 3.58730 5.34971 -0.010867 0.012829 -0.088554
3.37423 3.35290 12.55847 -0.014254 0.017704 0.035203
1.26609 6.12413 8.94221 -0.112040 -0.226539 0.232260
3.70954 6.05660 7.17783 -0.032510 0.002436 0.033091
3.23363 5.73469 14.49109 -0.018238 -0.010434 -0.090529
1.11662 8.70475 3.42756 0.001044 -0.009550 -0.045643
0.87078 8.50959 10.85368 0.420041 -0.239656 -0.023773
3.51474 8.46827 5.34655 -0.020398 -0.031936 -0.097649
3.39008 8.16243 12.63630 -0.016413 -0.020106 0.024353
6.09869 1.66134 9.05363 0.035169 -0.040792 -0.234064
8.48284 0.93746 7.21389 0.067262 -0.037241 -0.120662
7.93942 1.18186 14.44778 0.011031 0.000217 -0.003607
5.82459 3.56938 3.47336 0.043885 -0.007583 -0.018561
5.85726 4.11193 10.79327 -0.254624 0.860901 -0.191498
8.26296 3.36034 5.36980 0.008975 0.068126 -0.092978
8.18771 3.43853 12.55401 -0.000369 -0.000484 -0.000172
6.17059 6.58832 9.01652 -0.059948 -0.082762 0.100879
8.54518 5.86533 7.14066 0.073506 0.015027 0.010521
7.97115 6.37943 15.21830 -0.005734 -0.029674 -0.038590
5.89578 8.44666 3.45139 0.049408 -0.009165 -0.001929
5.76001 8.98597 10.84576 0.402966 -0.649751 0.562905
8.36136 8.25931 5.29831 0.010821 0.003432 -0.112194
8.21712 8.33518 12.75418 0.002444 -0.006917 -0.016016
9.40731 3.75895 15.25756 0.016468 -0.015419 0.002550
5.29576 2.10126 15.16618 0.004921 0.024091 -0.023030
5.51189 5.01209 16.23757 0.200392 -0.005011 0.077032
0.70693 0.14143 2.41478 -0.016992 -0.015370 0.023349
0.80354 0.27316 10.26625 -0.104660 -0.018055 -0.012022
2.94701 2.33916 6.28181 0.005280 0.006297 0.038423
2.89924 1.80831 12.92323 -0.018976 -0.008654 -0.009887
1.51405 2.61122 2.51433 0.000452 0.037768 0.012581
1.53129 2.68814 9.71572 -0.028906 -0.173120 -0.064913
4.08418 4.76374 6.26957 0.021016 -0.068024 -0.004556
3.51874 4.23860 13.93252 -0.021228 0.014153 -0.028484
4.54227 3.00340 4.30632 0.031709 -0.020758 0.013462
4.37915 3.64663 11.25426 -0.475327 -0.666268 1.134464
2.17960 4.23687 4.54798 -0.037088 0.019638 0.022465
1.95165 3.96800 12.01967 -0.004929 0.000157 -0.019544
2.61443 0.67776 8.34077 0.025105 -0.005480 -0.010950
1.47725 0.66589 14.93742 -0.003867 -0.005846 -0.004638
0.14594 1.40314 7.86828 -0.034388 0.025533 -0.017940
8.74041 2.23495 15.43169 0.001888 0.005417 -0.000022
0.50429 5.06347 2.56386 -0.008786 -0.018000 0.024801
0.70026 5.12930 10.09721 -0.298893 0.176892 -0.494127
3.01379 7.22496 6.27768 -0.012693 0.050030 -0.006262
3.73969 6.70943 13.27163 -0.022459 0.015612 -0.007882
1.62502 7.42434 2.49227 0.003139 0.007133 0.025324
1.41301 7.57706 9.64875 -0.044935 0.132734 0.015245
4.11910 9.66193 6.27926 0.020868 -0.022555 0.027883
3.68184 9.21051 13.84492 -0.005356 0.008851 -0.006977
4.65353 7.88023 4.34164 0.014609 0.004365 0.033822
4.29534 8.47306 11.32413 0.153025 -0.074071 0.014139
2.28489 9.10392 4.49575 -0.011226 0.025628 0.036648
1.83982 8.37953 12.16566 0.007906 -0.023922 0.002851
2.70938 5.61923 8.39061 0.069573 0.018566 -0.070229
0.28934 6.25201 7.65414 -0.017436 0.064188 -0.081892
8.93874 5.20205 15.92871 -0.020322 0.012403 0.002790
5.44646 9.61874 2.44216 0.012262 -0.011196 0.015574
5.61774 0.77526 10.33697 0.066183 -0.057472 0.258312
7.97477 1.89250 6.00260 -0.025725 0.022724 0.043499
7.66101 1.95937 13.02976 0.004343 0.009534 0.004015
6.34807 2.30089 2.53032 -0.009593 0.026535 0.008222
6.42912 3.15709 9.60395 0.085240 -0.053319 0.204232
8.57548 4.32833 6.63677 -0.011025 -0.087402 -0.030797
9.02708 4.16121 13.72151 0.024470 0.002356 0.008168
9.51132 3.20221 4.34874 0.051546 -0.032734 0.005692
9.23204 3.17467 11.40587 1.102720 -0.330652 -1.741555
6.98899 3.94268 4.55149 -0.043914 0.012697 0.016564
6.89360 4.23941 12.04712 -0.000950 0.004884 0.000129
7.40348 0.94330 8.42361 -0.098620 0.025685 0.087388
6.50667 0.95723 15.23022 -0.003133 -0.011288 -0.012803
4.96210 1.80524 7.91040 0.078281 0.018199 0.097186
3.83195 1.48242 15.49067 0.012805 0.021472 -0.004754
5.40975 4.75821 2.47045 -0.008044 -0.002848 -0.006608
5.73783 5.63544 10.25661 -0.197208 0.060478 -0.330527
8.05979 6.77225 5.88408 -0.032684 0.040162 0.009363
8.23057 6.99147 13.69873 0.016211 -0.007127 0.024379
6.38818 7.16377 2.51243 0.008873 0.018252 0.015451
6.32809 8.08806 9.62085 -0.015398 0.129166 -0.044485
8.67768 9.19784 6.59030 0.012392 -0.020421 0.023994
8.65006 9.53152 13.90581 0.014276 0.003429 -0.005045
9.60864 8.12604 4.27782 0.059764 -0.026708 0.025031
9.13650 8.06737 11.37972 -0.654602 0.476235 1.596723
7.09137 8.85605 4.48321 -0.050321 0.036872 0.004629
6.76822 8.82150 12.15882 0.009823 -0.003274 0.006653
7.57319 6.05444 8.42243 -0.025677 -0.005287 0.000755
6.51765 5.64807 15.11671 -0.012802 -0.014830 -0.029479
5.07830 6.63346 7.82361 0.012782 0.022679 -0.041219
4.07502 5.71846 15.91895 -0.082426 0.036979 -0.011351
5.57356 3.37261 16.13077 0.007907 0.005122 -0.050170
5.24986 2.53476 13.56878 -0.002356 -0.045197 -0.006235
8.05773 7.55666 16.35106 -0.005783 -0.015364 0.005581
1.18380 3.57452 15.79545 0.004674 -0.005286 -0.005264
1.72729 6.27088 14.81612 0.003314 -0.005957 0.031781
5.93638 5.38563 17.78114 -0.095184 0.054495 -0.135600
3.54783 6.75761 18.72903 -0.460628 0.214540 -0.478116
1.01464 1.08523 2.51103 0.002846 -0.016243 -0.013828
1.95568 2.89529 1.69761 0.007124 -0.015362 -0.005726
0.94436 5.95778 2.56480 0.010554 0.012227 -0.012325
2.05618 7.67303 1.65822 -0.000154 -0.016333 0.000546
5.78160 0.81113 2.52924 0.002065 -0.015277 -0.028017
6.72430 2.56641 1.67514 0.000060 -0.012021 0.003414
5.78424 5.68039 2.53562 0.012809 0.019793 -0.011221
6.77779 7.41649 1.65929 0.003750 -0.018588 0.004212
6.00217 2.17616 13.04522 -0.004657 -0.004075 -0.017303
0.79108 0.11015 14.51809 -0.001727 0.000661 0.000937
7.47282 8.32766 16.26818 -0.005392 -0.006603 -0.003511
1.47081 2.64033 15.85133 0.002561 0.005328 0.000161
1.28526 5.93440 15.61629 0.062025 0.002860 0.038480
6.86831 5.25743 18.02863 -0.082085 0.032447 0.025916
4.39636 6.28828 18.76391 0.286010 -0.118490 0.028672
3.35911 6.77127 17.76080 0.090180 -0.002903 0.593572
-----------------------------------------------------------------------------------
total drift: 0.099953 0.035787 0.008118
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2157821669 eV
energy without entropy= -847.2273780106 energy(sigma->0) = -847.21964745
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.996 0.529 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.968 0.491 2.082
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.621 0.980 0.512 2.113
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 2.051
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 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.468 2.030
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 1.942
29 0.624 0.959 0.477 2.060
30 0.627 0.974 0.491 2.092
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 2.978 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 2.999 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.987 0.006 4.227
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 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 1.237 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 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.974 0.005 4.208
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 4.189
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 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.984 0.006 4.230
93 1.231 3.007 0.005 4.242
94 1.238 2.972 0.006 4.217
95 1.233 2.988 0.005 4.226
96 1.244 2.986 0.010 4.239
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.243 2.961 0.011 4.215
100 1.240 2.962 0.010 4.212
101 1.250 2.931 0.015 4.196
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 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.146 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.157 0.006 0.000 0.163
117 0.153 0.005 0.000 0.159
--------------------------------------------------
tot 108.13 239.31 16.12 363.55
total amount of memory used by VASP MPI-rank0 426149. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12083. 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): 1072.889
User time (sec): 895.721
System time (sec): 177.168
Elapsed time (sec): 1075.120
Maximum memory used (kb): 942356.
Average memory used (kb): N/A
Minor page faults: 307432
Major page faults: 0
Voluntary context switches: 22951