./iterations/neb0_image01_iter53_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 13:56:51
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.589 0.618- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.838 0.539- 51 1.62 57 1.62 55 1.63 59 1.64
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.216 0.647- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.566 0.514 0.693- 92 1.63 94 1.64 100 1.64 95 1.64
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.297 0.186 0.552- 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 0.567- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 26 1.62 14 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.860 0.519- 14 1.64 12 1.64
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.917 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 17 1.64 21 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.926 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 1.67
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.669 0.579 0.645- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.679- 31 1.64 10 1.66
95 0.572 0.346 0.688- 30 1.62 31 1.64
96 0.539 0.260 0.579- 110 0.98 30 1.66
97 0.827 0.775 0.698- 112 0.97 24 1.64
98 0.122 0.367 0.674- 113 0.98 29 1.62
99 0.177 0.644 0.633- 114 0.97 10 1.63
100 0.609 0.553 0.759- 115 0.97 31 1.64
101 0.364 0.694 0.799- 116 0.97 117 0.97
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.616 0.223 0.557- 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 0.97
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
0.301990410 0.087481720 0.608329540
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346292990 0.344098690 0.536048660
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331779480 0.588588120 0.618492150
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347953720 0.837572860 0.539389270
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814828090 0.121287800 0.616675330
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840272260 0.352925190 0.535856280
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818080670 0.654634120 0.649552100
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843299260 0.855384720 0.544402850
0.965476310 0.385773990 0.651265680
0.543478360 0.215612140 0.647327100
0.565938120 0.514296170 0.693026770
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297455240 0.185538870 0.551612280
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.361094960 0.434953540 0.594660950
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200271930 0.407228640 0.513037550
0.268303470 0.069554680 0.356021960
0.151553360 0.068353340 0.637571100
0.014977020 0.143995640 0.335854020
0.896950410 0.229387740 0.658708080
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.383945600 0.688651420 0.566505200
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377828060 0.945255440 0.590962250
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188816740 0.859722620 0.519258910
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917363620 0.533912390 0.679907030
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786226570 0.201125160 0.556180910
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926480990 0.427055970 0.585692080
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707448060 0.435089170 0.514224150
0.759774050 0.096805540 0.359557990
0.667706260 0.098145810 0.650063160
0.509230030 0.185260820 0.337651730
0.393317620 0.152203150 0.661181680
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.844806020 0.717474110 0.584760180
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887772110 0.978207690 0.593552490
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694616580 0.905304680 0.518999720
0.777189760 0.621330640 0.359507640
0.668911450 0.579450790 0.645155680
0.521155360 0.680751250 0.333947090
0.418127330 0.586840910 0.679452610
0.572153410 0.346097150 0.688469300
0.538746450 0.259915740 0.579142290
0.826878520 0.775397720 0.697922040
0.121518910 0.366792600 0.674198700
0.177289400 0.643708740 0.632520980
0.609002020 0.553053090 0.758804620
0.363964270 0.693511780 0.799270530
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
0.615996130 0.223303670 0.556780870
0.081122510 0.011312340 0.619693550
0.766930780 0.854563110 0.694403820
0.150965110 0.270930750 0.676599250
0.132212200 0.608962890 0.666685290
0.704538080 0.539687080 0.769536290
0.451495530 0.645313940 0.800960100
0.345098240 0.694720620 0.758409280
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
0.30199041 0.08748172 0.60832954
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34629299 0.34409869 0.53604866
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33177948 0.58858812 0.61849215
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34795372 0.83757286 0.53938927
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81482809 0.12128780 0.61667533
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84027226 0.35292519 0.53585628
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81808067 0.65463412 0.64955210
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84329926 0.85538472 0.54440285
0.96547631 0.38577399 0.65126568
0.54347836 0.21561214 0.64732710
0.56593812 0.51429617 0.69302677
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29745524 0.18553887 0.55161228
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36109496 0.43495354 0.59466095
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20027193 0.40722864 0.51303755
0.26830347 0.06955468 0.35602196
0.15155336 0.06835334 0.63757110
0.01497702 0.14399564 0.33585402
0.89695041 0.22938774 0.65870808
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38394560 0.68865142 0.56650520
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37782806 0.94525544 0.59096225
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18881674 0.85972262 0.51925891
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91736362 0.53391239 0.67990703
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78622657 0.20112516 0.55618091
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92648099 0.42705597 0.58569208
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70744806 0.43508917 0.51422415
0.75977405 0.09680554 0.35955799
0.66770626 0.09814581 0.65006316
0.50923003 0.18526082 0.33765173
0.39331762 0.15220315 0.66118168
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84480602 0.71747411 0.58476018
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88777211 0.97820769 0.59355249
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69461658 0.90530468 0.51899972
0.77718976 0.62133064 0.35950764
0.66891145 0.57945079 0.64515568
0.52115536 0.68075125 0.33394709
0.41812733 0.58684091 0.67945261
0.57215341 0.34609715 0.68846930
0.53874645 0.25991574 0.57914229
0.82687852 0.77539772 0.69792204
0.12151891 0.36679260 0.67419870
0.17728940 0.64370874 0.63252098
0.60900202 0.55305309 0.75880462
0.36396427 0.69351178 0.79927053
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
0.61599613 0.22330367 0.55678087
0.08112251 0.01131234 0.61969355
0.76693078 0.85456311 0.69440382
0.15096511 0.27093075 0.67659925
0.13221220 0.60896289 0.66668529
0.70453808 0.53968708 0.76953629
0.45149553 0.64531394 0.80096010
0.34509824 0.69472062 0.75840928
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94269119 0.85244987 14.25174980
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37438971 3.35300775 12.55837647
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23296542 5.73539099 14.48983617
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.39057239 8.16157797 12.63663921
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93994565 1.18186714 14.44727230
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18788179 3.43901599 12.55386945
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97163983 6.37896435 15.21749874
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21737785 8.33514243 12.75409576
9.40791012 3.75910521 15.25764395
5.29582705 2.10099369 15.16537215
5.51468214 5.01146646 16.23600940
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89849904 1.80795012 12.92299598
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51862484 4.23832648 13.93152645
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95151377 3.96816618 12.01927955
2.61443487 0.67776306 8.34076855
1.47678444 0.66605682 14.93681171
0.14594088 1.40313959 7.86828051
8.74017182 2.23522754 15.43200211
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74128879 6.71043980 13.27190254
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68167752 9.21087149 13.84487449
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83989074 8.37741232 12.16503158
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93908467 5.20261318 15.92864433
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66124329 1.95982792 13.03002838
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02792724 4.16137003 13.72140663
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89360028 4.23964810 12.04707883
7.40348147 0.94330416 8.42360953
6.50634346 0.95636418 15.22947169
4.96210037 1.80524071 7.91039668
3.83261275 1.48311620 15.48995282
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.23206020 6.99129732 13.69957437
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65073553 9.53196876 13.90555780
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76856623 8.82157850 12.15895936
7.57318572 6.05444458 8.42242995
6.51808722 5.64635392 15.11450082
5.07830460 6.63345802 7.82360556
4.07436650 5.71836562 15.91799832
5.57524592 3.37248138 16.12923845
5.24971781 2.53270214 13.56796024
8.05736890 7.55572351 16.35069422
1.18411915 3.57414447 15.79491140
1.72756465 6.27250395 14.81849911
5.93431056 5.38912629 17.77703182
3.54658432 6.75780071 18.72505421
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
6.00246341 2.17594242 13.04408405
0.79048370 0.11023106 14.51798219
7.47321894 8.32713640 16.26827049
1.47105234 2.64003593 15.85115072
1.28831798 5.93392927 15.61888963
6.86524450 5.25888361 18.02844995
4.39951692 6.28814553 18.76463692
3.36274768 6.76958003 17.76776992
--------------------------------------------------------------------------------------------------------
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) : 0.4231718E+04 (-0.2386367E+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 = 45912.03209459
-Hartree energ DENC = -76017.39434240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81488350
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00767701
eigenvalues EBANDS = -1935.78683275
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.71804234 eV
energy without entropy = 4231.72571935 energy(sigma->0) = 4231.72060134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662393E+04 (-0.4559375E+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 = 45912.03209459
-Hartree energ DENC = -76017.39434240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81488350
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02076608
eigenvalues EBANDS = -6598.20820825
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.67489007 eV
energy without entropy = -430.69565615 energy(sigma->0) = -430.68181210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128173E+03 (-0.5106030E+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 = 45912.03209459
-Hartree energ DENC = -76017.39434240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81488350
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01240039
eigenvalues EBANDS = -7111.01717506
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.49222257 eV
energy without entropy = -943.50462296 energy(sigma->0) = -943.49635603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221161E+02 (-0.1216610E+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 = 45912.03209459
-Hartree energ DENC = -76017.39434240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81488350
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01230460
eigenvalues EBANDS = -7123.22868930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.70383260 eV
energy without entropy = -955.71613720 energy(sigma->0) = -955.70793413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4011842E+00 (-0.4006324E+00)
number of electron 559.9999936 magnetization
augmentation part 51.8860428 magnetization
Broyden mixing:
rms(total) = 0.81242E+01 rms(broyden)= 0.81186E+01
rms(prec ) = 0.84359E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.03209459
-Hartree energ DENC = -76017.39434240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.81488350
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01227939
eigenvalues EBANDS = -7123.62984831
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.10501682 eV
energy without entropy = -956.11729621 energy(sigma->0) = -956.10910995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080596E+03 (-0.4710031E+02)
number of electron 559.9999949 magnetization
augmentation part 42.2419498 magnetization
Broyden mixing:
rms(total) = 0.37631E+01 rms(broyden)= 0.37608E+01
rms(prec ) = 0.37958E+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 = 45912.03209459
-Hartree energ DENC = -77322.37783601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.79078555
PAW double counting = 45912.10704695 -45515.47142993
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5770.85488366
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.04545570 eV
energy without entropy = -848.05705151 energy(sigma->0) = -848.04932097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4662429E+00 (-0.1437386E+01)
number of electron 559.9999950 magnetization
augmentation part 41.5633560 magnetization
Broyden mixing:
rms(total) = 0.14618E+01 rms(broyden)= 0.14616E+01
rms(prec ) = 0.14898E+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 = 45912.03209459
-Hartree energ DENC = -77530.40267241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.94315894
PAW double counting = 65567.93330321 -65170.96428492
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.84957904
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.57921280 eV
energy without entropy = -847.59080864 energy(sigma->0) = -847.58307808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3364880E+00 (-0.9538246E-01)
number of electron 559.9999950 magnetization
augmentation part 41.7767599 magnetization
Broyden mixing:
rms(total) = 0.59270E+00 rms(broyden)= 0.59269E+00
rms(prec ) = 0.60997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
1.0865 1.0865 2.5029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.03209459
-Hartree energ DENC = -77627.46450971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.92513318
PAW double counting = 75621.55918620 -75224.64439745
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.37899850
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.24272485 eV
energy without entropy = -847.25432070 energy(sigma->0) = -847.24659013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4523341E-01 (-0.4108736E-01)
number of electron 559.9999950 magnetization
augmentation part 41.7020745 magnetization
Broyden mixing:
rms(total) = 0.85781E-01 rms(broyden)= 0.85737E-01
rms(prec ) = 0.96279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
2.5208 1.0380 1.0380 1.4154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.03209459
-Hartree energ DENC = -77751.58939319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.84207728
PAW double counting = 83469.21618918 -83072.87561923
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.55160691
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19749145 eV
energy without entropy = -847.20908729 energy(sigma->0) = -847.20135673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6576761E-02 (-0.7074498E-02)
number of electron 559.9999950 magnetization
augmentation part 41.6587360 magnetization
Broyden mixing:
rms(total) = 0.58776E-01 rms(broyden)= 0.58746E-01
rms(prec ) = 0.67003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3871
2.5544 1.6740 1.0277 1.0277 0.6517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.03209459
-Hartree energ DENC = -77774.73275236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39220861
PAW double counting = 83017.01973721 -82620.64215619
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5339.00196691
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20406821 eV
energy without entropy = -847.21566405 energy(sigma->0) = -847.20793349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1580221E-03 (-0.6488618E-03)
number of electron 559.9999950 magnetization
augmentation part 41.6723221 magnetization
Broyden mixing:
rms(total) = 0.33199E-01 rms(broyden)= 0.33196E-01
rms(prec ) = 0.42054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4766
2.5005 2.2571 1.0307 1.0307 1.0204 1.0204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.03209459
-Hartree energ DENC = -77785.40637917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49548167
PAW double counting = 82807.10632207 -82410.64712036
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.51307582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20391018 eV
energy without entropy = -847.21550603 energy(sigma->0) = -847.20777547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1496934E-02 (-0.7064853E-03)
number of electron 559.9999950 magnetization
augmentation part 41.6729700 magnetization
Broyden mixing:
rms(total) = 0.11737E-01 rms(broyden)= 0.11725E-01
rms(prec ) = 0.20773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5047
2.9569 2.5198 1.1473 1.1473 0.8997 0.9311 0.9311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.03209459
-Hartree energ DENC = -77802.29202385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63413784
PAW double counting = 82488.99871104 -82092.47329785
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.83379572
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20540712 eV
energy without entropy = -847.21700296 energy(sigma->0) = -847.20927240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3394781E-02 (-0.4309006E-03)
number of electron 559.9999950 magnetization
augmentation part 41.6781610 magnetization
Broyden mixing:
rms(total) = 0.13445E-01 rms(broyden)= 0.13440E-01
rms(prec ) = 0.17570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
3.1323 2.5406 1.1517 1.1517 1.1447 1.1447 0.8851 0.8851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.03209459
-Hartree energ DENC = -77814.76597686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70454324
PAW double counting = 82393.59973416 -81997.02625324
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5299.48171063
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20880190 eV
energy without entropy = -847.22039774 energy(sigma->0) = -847.21266718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3974621E-02 (-0.2821060E-03)
number of electron 559.9999950 magnetization
augmentation part 41.6774534 magnetization
Broyden mixing:
rms(total) = 0.94061E-02 rms(broyden)= 0.93978E-02
rms(prec ) = 0.12277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6037
3.5092 2.4319 2.2516 1.1364 1.1364 0.8970 1.0287 1.0211 1.0211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.03209459
-Hartree energ DENC = -77821.97487856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73064054
PAW double counting = 82441.85112508 -82045.27727110
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5292.30325390
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21277652 eV
energy without entropy = -847.22437236 energy(sigma->0) = -847.21664180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4918578E-02 (-0.1246441E-03)
number of electron 559.9999950 magnetization
augmentation part 41.6754181 magnetization
Broyden mixing:
rms(total) = 0.36657E-02 rms(broyden)= 0.36595E-02
rms(prec ) = 0.54120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7135
4.8206 2.7753 2.4843 1.0794 1.0794 1.0855 1.0855 0.9222 0.9222 0.8810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.03209459
-Hartree energ DENC = -77830.61547294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76465558
PAW double counting = 82542.62543396 -82146.05962745
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.69354568
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21769510 eV
energy without entropy = -847.22929094 energy(sigma->0) = -847.22156038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2167564E-02 (-0.4016319E-04)
number of electron 559.9999950 magnetization
augmentation part 41.6741362 magnetization
Broyden mixing:
rms(total) = 0.36635E-02 rms(broyden)= 0.36621E-02
rms(prec ) = 0.43302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7119
5.3344 2.8240 2.4717 1.0152 1.0152 1.0280 1.0280 1.1491 1.1491 0.8564
0.9598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.03209459
-Hartree energ DENC = -77834.61596554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76909457
PAW double counting = 82556.26738209 -82159.70547751
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5279.69575771
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21986266 eV
energy without entropy = -847.23145851 energy(sigma->0) = -847.22372794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1047326E-02 (-0.1917993E-04)
number of electron 559.9999950 magnetization
augmentation part 41.6743214 magnetization
Broyden mixing:
rms(total) = 0.24705E-02 rms(broyden)= 0.24689E-02
rms(prec ) = 0.29425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7298
5.6599 2.8281 2.4568 1.3508 1.3508 1.2659 1.0561 1.0561 0.8758 0.8758
0.9906 0.9906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.03209459
-Hartree energ DENC = -77835.71582476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76435886
PAW double counting = 82541.34330744 -82144.78196756
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.59164540
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22090999 eV
energy without entropy = -847.23250583 energy(sigma->0) = -847.22477527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2355
total energy-change (2. order) :-0.7317090E-03 (-0.2673482E-05)
number of electron 559.9999950 magnetization
augmentation part 41.6745516 magnetization
Broyden mixing:
rms(total) = 0.13490E-02 rms(broyden)= 0.13487E-02
rms(prec ) = 0.17178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8722
6.8934 3.2401 2.5374 2.4738 0.9660 0.9660 1.1804 1.1804 1.0422 1.0422
0.8684 0.9738 0.9738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.03209459
-Hartree energ DENC = -77836.39379606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76107664
PAW double counting = 82530.59726517 -82134.03673519
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.91031369
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22164170 eV
energy without entropy = -847.23323754 energy(sigma->0) = -847.22550698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5546477E-03 (-0.3988220E-05)
number of electron 559.9999950 magnetization
augmentation part 41.6748991 magnetization
Broyden mixing:
rms(total) = 0.73572E-03 rms(broyden)= 0.73505E-03
rms(prec ) = 0.88036E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8614
7.1004 3.4107 2.6109 2.4791 1.2545 1.2545 0.9877 0.9877 1.0317 1.0317
0.8703 0.8703 1.0852 1.0852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.03209459
-Hartree energ DENC = -77837.10245851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75838318
PAW double counting = 82523.46217905 -82126.90241265
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.19874884
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22219635 eV
energy without entropy = -847.23379219 energy(sigma->0) = -847.22606163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.9481977E-04 (-0.3329617E-05)
number of electron 559.9999950 magnetization
augmentation part 41.6746283 magnetization
Broyden mixing:
rms(total) = 0.69204E-03 rms(broyden)= 0.69085E-03
rms(prec ) = 0.76701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8178
7.3415 3.5365 2.7997 2.4766 1.2645 1.2645 0.9837 0.9837 1.1218 1.1218
0.9138 0.9138 0.9434 0.8010 0.8010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.03209459
-Hartree energ DENC = -77837.23814557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76129580
PAW double counting = 82525.00214591 -82128.44221213
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.06623661
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22229117 eV
energy without entropy = -847.23388701 energy(sigma->0) = -847.22615645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3262317E-04 (-0.3383500E-06)
number of electron 559.9999950 magnetization
augmentation part 41.6747753 magnetization
Broyden mixing:
rms(total) = 0.59811E-03 rms(broyden)= 0.59807E-03
rms(prec ) = 0.64653E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8215
7.3987 3.7382 2.8173 2.4505 1.5765 1.2845 1.2845 1.0553 1.0553 0.8600
0.9001 0.9001 0.9723 0.9723 0.9393 0.9393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.03209459
-Hartree energ DENC = -77837.28566853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76099496
PAW double counting = 82524.30505193 -82127.74408681
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.01947677
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22232379 eV
energy without entropy = -847.23391963 energy(sigma->0) = -847.22618907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1995321E-04 (-0.2081612E-06)
number of electron 559.9999950 magnetization
augmentation part 41.6748035 magnetization
Broyden mixing:
rms(total) = 0.27749E-03 rms(broyden)= 0.27737E-03
rms(prec ) = 0.31259E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9036
7.8414 4.6769 2.9306 2.4911 2.2179 1.2548 1.2548 0.9893 0.9893 1.0087
1.0087 1.0228 1.0228 0.8670 0.8670 0.9594 0.9594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.03209459
-Hartree energ DENC = -77837.32747826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76159912
PAW double counting = 82526.47463563 -82129.91313317
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.97882848
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22234374 eV
energy without entropy = -847.23393959 energy(sigma->0) = -847.22620902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8486524E-05 (-0.1632377E-06)
number of electron 559.9999950 magnetization
augmentation part 41.6748035 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45912.03209459
-Hartree energ DENC = -77837.39002135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76218493
PAW double counting = 82527.05694542 -82130.49515730
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.91716536
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22235223 eV
energy without entropy = -847.23394807 energy(sigma->0) = -847.22621751
--------------------------------------------------------------------------------------------------------
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 -90.3120 2 -90.3003 3 -90.2463 4 -89.9478 5 -90.0631
6 -90.2177 7 -90.4268 8 -90.1748 9 -90.2390 10 -90.2264
11 -89.9186 12 -90.4430 13 -90.2044 14 -90.3785 15 -90.4617
16 -90.2815 17 -91.1944 18 -89.9643 19 -90.4053 20 -90.1893
21 -90.4789 22 -90.2443 23 -90.1696 24 -90.6557 25 -89.9416
26 -90.5928 27 -90.1825 28 -91.2024 29 -90.7868 30 -90.7048
31 -90.5035 32 -75.4326 33 -76.3254 34 -76.1499 35 -76.0019
36 -76.4480 37 -76.1241 38 -76.1407 39 -75.9554 40 -76.0574
41 -76.2440 42 -76.0649 43 -75.7000 44 -76.1976 45 -76.3161
46 -76.1984 47 -76.7555 48 -75.4622 49 -75.9660 50 -76.0996
51 -76.2118 52 -76.4121 53 -76.1987 54 -76.1578 55 -76.2207
56 -76.0440 57 -76.3592 58 -76.0438 59 -76.3593 60 -76.1160
61 -76.0676 62 -76.5077 63 -75.4648 64 -76.5228 65 -76.1322
66 -76.9471 67 -76.5038 68 -76.4360 69 -76.1145 70 -76.6056
71 -76.0674 72 -76.3770 73 -76.0526 74 -76.5570 75 -76.2760
76 -76.7890 77 -76.2927 78 -76.4018 79 -75.4919 80 -76.1147
81 -76.0853 82 -76.5183 83 -76.4844 84 -76.2491 85 -76.1583
86 -76.9603 87 -76.0421 88 -76.5388 89 -76.0342 90 -76.4977
91 -76.1787 92 -76.2939 93 -76.1887 94 -76.3170 95 -76.6172
96 -76.6070 97 -76.2958 98 -76.4050 99 -76.0705 100 -76.4491
101 -74.6935 102 -38.9203 103 -40.6569 104 -38.9558 105 -40.6046
106 -38.9381 107 -40.7094 108 -38.9671 109 -40.6865 110 -40.5006
111 -40.3235 112 -40.5651 113 -40.2952 114 -40.1838 115 -40.6772
116 -38.6232 117 -38.7309
E-fermi : -1.2076 XC(G=0): -6.1502 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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259 -3.1001 2.00000
260 -3.0798 2.00000
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263 -3.0303 2.00000
264 -3.0069 2.00000
265 -2.9968 2.00000
266 -2.9847 2.00000
267 -2.9673 2.00000
268 -2.9478 2.00000
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270 -2.8419 2.00000
271 -2.8064 2.00000
272 -2.7501 2.00000
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275 -2.6547 2.00000
276 -2.5561 2.00000
277 -2.4978 2.00000
278 -2.4535 2.00000
279 -2.4200 2.00000
280 -1.3760 1.99992
281 2.5496 -0.00000
282 3.1389 -0.00000
283 3.6259 -0.00000
284 4.0204 -0.00000
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286 4.4682 0.00000
287 4.4986 0.00000
288 4.5688 0.00000
289 4.6128 0.00000
290 4.8090 0.00000
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292 5.1060 0.00000
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294 5.1926 0.00000
295 5.2390 0.00000
296 5.2891 0.00000
297 5.3638 0.00000
298 5.3790 0.00000
299 5.4512 0.00000
300 5.4849 0.00000
301 5.5902 0.00000
302 5.6380 0.00000
303 5.7115 0.00000
304 5.7144 0.00000
305 5.8503 0.00000
306 5.9082 0.00000
307 5.9908 0.00000
308 6.0320 0.00000
309 6.0871 0.00000
310 6.1188 0.00000
311 6.1895 0.00000
312 6.2220 0.00000
313 6.2520 0.00000
314 6.2655 0.00000
315 6.3364 0.00000
316 6.3479 0.00000
317 6.3636 0.00000
318 6.4094 0.00000
319 6.4506 0.00000
320 6.5122 0.00000
321 6.5473 0.00000
322 6.5584 0.00000
323 6.5800 0.00000
324 6.5913 0.00000
325 6.6317 0.00000
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333 6.8530 0.00000
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335 6.8802 0.00000
336 6.9252 0.00000
337 6.9903 0.00000
338 6.9958 0.00000
339 7.0372 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.807 -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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0.018 -0.012 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.073 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -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 57581.06850 57516.29699-69185.52197 -101.48169 440.12123 -167.95152
Hartree 67516.17640 67217.95623-56896.62194 -7.20503 465.91072 -110.02285
E(xc) -2610.93117 -2609.43643 -2611.03987 0.54023 -0.15268 -0.34672
Local ************************118179.78680 110.57135 -925.19909 248.56865
n-local -800.10187 -795.34770 -780.81678 -10.94325 -4.13684 -0.22214
augment 335.32740 332.15935 329.62059 1.13276 1.57616 1.88590
Kinetic 10531.01972 10479.15984 10439.49390 15.12574 23.71963 26.81510
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.9430722 -24.8060009 -41.5020591 7.7401031 1.8391473 -1.2735685
in kB -12.9233477 -17.8663147 -29.8915110 5.5747445 1.3246305 -0.9172770
external PRESSURE = -20.2270578 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.488E+01 0.112E+02 0.734E+02 -.441E+01 -.103E+02 -.733E+02 -.453E+00 -.753E+00 -.343E-01 -.234E-04 -.119E-03 -.246E-03
0.234E+01 0.783E+01 0.231E+03 -.250E+01 -.762E+01 -.231E+03 0.770E-01 -.258E+00 -.307E+00 -.160E-04 -.570E-04 0.172E-03
0.450E+02 0.564E+02 -.459E+03 -.449E+02 -.575E+02 0.458E+03 -.923E-02 0.104E+01 0.366E+00 0.200E-05 -.301E-03 0.419E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.998E-04 -.461E-04 0.171E-03
0.183E+02 0.100E+00 -.776E+02 -.155E+02 0.131E+01 0.782E+02 -.288E+01 -.874E+00 -.112E+01 -.985E-04 -.724E-04 -.467E-03
0.814E+01 0.284E+00 0.375E+03 -.797E+01 -.100E+00 -.375E+03 -.188E+00 -.170E+00 0.290E+00 -.727E-04 -.354E-04 0.376E-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 0.248E-03 -.332E-03 0.134E-03
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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 0.331E-04 -.262E-03 -.771E-04
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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 0.200E-04 0.238E-05 -.143E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.245E-05 -.653E-04 -.129E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.127E-04 0.100E-04 0.156E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.667E-05 0.699E-04 -.106E-03
-.353E+02 0.368E+02 -.269E+02 0.411E+02 -.396E+02 0.225E+02 -.588E+01 0.276E+01 0.432E+01 -.209E-04 -.472E-04 0.252E-04
0.456E+02 0.544E+02 -.973E+02 -.514E+02 -.590E+02 0.940E+02 0.582E+01 0.463E+01 0.329E+01 -.156E-04 -.115E-03 0.749E-04
0.465E+02 -.768E+02 -.146E+03 -.515E+02 0.834E+02 0.146E+03 0.492E+01 -.669E+01 0.440E+00 -.923E-04 -.902E-05 0.137E-03
-.258E+02 0.752E+02 -.164E+03 0.284E+02 -.829E+02 0.165E+03 -.257E+01 0.773E+01 -.586E+00 0.466E-04 -.622E-04 0.277E-03
0.321E+02 -.470E+00 -.203E+03 -.359E+02 -.227E+01 0.210E+03 0.392E+01 0.274E+01 -.677E+01 -.897E-06 0.543E-04 0.376E-03
-.874E+02 0.103E+02 -.165E+03 0.952E+02 -.112E+02 0.168E+03 -.787E+01 0.995E+00 -.238E+01 -.472E-04 0.771E-04 0.124E-03
-.556E+02 0.236E+02 -.123E+03 0.629E+02 -.276E+02 0.123E+03 -.724E+01 0.396E+01 -.547E+00 -.168E-03 0.893E-04 0.119E-03
0.344E+02 -.240E+02 -.543E+02 -.362E+02 0.242E+02 0.463E+02 0.173E+01 -.195E+00 0.803E+01 -.621E-04 0.687E-04 0.285E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.187E+02 0.102E+03 0.639E-13 0.355E-12 -.130E-11 0.138E+03 0.187E+02 -.102E+03 -.580E-03 0.836E-03 0.261E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.018277 0.087869 0.063230
3.65212 1.18156 7.18930 -0.085578 -0.053650 -0.085536
2.94269 0.85245 14.25175 0.001557 0.009090 0.012755
0.98910 3.84707 3.50002 -0.006878 -0.017586 -0.037090
0.92085 3.69558 10.83033 -0.025876 0.535576 -0.564258
3.43530 3.58730 5.34971 -0.010950 0.012952 -0.087863
3.37439 3.35301 12.55838 -0.031269 -0.005991 0.020943
1.26609 6.12413 8.94221 -0.112407 -0.224639 0.234307
3.70954 6.05660 7.17783 -0.033152 0.002463 0.033975
3.23297 5.73539 14.48984 0.012068 -0.039537 -0.042559
1.11662 8.70475 3.42756 0.000985 -0.009452 -0.045022
0.87078 8.50959 10.85368 0.422349 -0.245317 -0.028475
3.51474 8.46827 5.34655 -0.020548 -0.031990 -0.096921
3.39057 8.16158 12.63664 -0.029714 0.032153 0.004183
6.09869 1.66134 9.05363 0.035095 -0.041005 -0.234114
8.48284 0.93746 7.21389 0.067498 -0.037172 -0.120296
7.93995 1.18187 14.44727 -0.011436 0.006682 0.024712
5.82459 3.56938 3.47336 0.043823 -0.007581 -0.017817
5.85726 4.11193 10.79327 -0.255834 0.861204 -0.192994
8.26296 3.36034 5.36980 0.009024 0.068225 -0.092309
8.18788 3.43902 12.55387 0.001539 -0.003914 0.013534
6.17059 6.58832 9.01652 -0.060108 -0.082758 0.100560
8.54518 5.86533 7.14066 0.074400 0.015271 0.011153
7.97164 6.37896 15.21750 -0.016791 -0.033257 -0.020898
5.89578 8.44666 3.45139 0.049323 -0.009043 -0.001194
5.76001 8.98597 10.84576 0.403269 -0.650294 0.567024
8.36136 8.25931 5.29831 0.010861 0.003337 -0.111533
8.21738 8.33514 12.75410 0.006585 -0.012308 -0.002627
9.40791 3.75911 15.25764 -0.002494 -0.013506 -0.002575
5.29583 2.10099 15.16537 0.032958 0.017993 -0.025022
5.51468 5.01147 16.23601 0.045597 0.018560 0.008673
0.70693 0.14143 2.41478 -0.017037 -0.015235 0.023113
0.80354 0.27316 10.26625 -0.104469 -0.019007 -0.009683
2.94701 2.33916 6.28181 0.005291 0.006498 0.038060
2.89850 1.80795 12.92300 -0.015614 0.015902 -0.026476
1.51405 2.61122 2.51433 0.000433 0.037752 0.012337
1.53129 2.68814 9.71572 -0.029303 -0.174495 -0.066265
4.08418 4.76374 6.26957 0.021056 -0.068185 -0.004990
3.51862 4.23833 13.93153 -0.025305 0.047500 -0.010714
4.54227 3.00340 4.30632 0.031868 -0.020685 0.013046
4.37915 3.64663 11.25426 -0.471781 -0.665522 1.129933
2.17960 4.23687 4.54798 -0.037292 0.019706 0.022072
1.95151 3.96817 12.01928 0.008810 -0.001867 -0.009336
2.61443 0.67776 8.34077 0.025241 -0.005424 -0.011363
1.47678 0.66606 14.93681 0.001380 -0.002187 -0.000074
0.14594 1.40314 7.86828 -0.034767 0.025370 -0.018217
8.74017 2.23523 15.43200 0.002203 0.005892 -0.004620
0.50429 5.06347 2.56386 -0.008835 -0.017851 0.024521
0.70026 5.12930 10.09721 -0.300141 0.177748 -0.495985
3.01379 7.22496 6.27768 -0.012629 0.050319 -0.006740
3.74129 6.71044 13.27190 -0.025825 -0.021935 -0.000745
1.62502 7.42434 2.49227 0.003138 0.007080 0.025063
1.41301 7.57706 9.64875 -0.046552 0.131521 0.010103
4.11910 9.66193 6.27926 0.020887 -0.022588 0.027547
3.68168 9.21087 13.84487 -0.008291 -0.005541 -0.017971
4.65353 7.88023 4.34164 0.014784 0.004441 0.033383
4.29534 8.47306 11.32413 0.155576 -0.074035 0.016028
2.28489 9.10392 4.49575 -0.011422 0.025719 0.036257
1.83989 8.37741 12.16503 0.023294 -0.020858 0.017155
2.70938 5.61923 8.39061 0.070257 0.018412 -0.070981
0.28934 6.25201 7.65414 -0.018304 0.063951 -0.083020
8.93908 5.20261 15.92864 -0.013926 -0.009198 0.003246
5.44646 9.61874 2.44216 0.012223 -0.011070 0.015267
5.61774 0.77526 10.33697 0.066789 -0.057540 0.258536
7.97477 1.89250 6.00260 -0.025826 0.022891 0.043213
7.66124 1.95983 13.03003 0.005776 0.017320 -0.008012
6.34807 2.30089 2.53032 -0.009626 0.026514 0.007938
6.42912 3.15709 9.60395 0.085339 -0.053034 0.204702
8.57548 4.32833 6.63677 -0.011249 -0.087625 -0.031213
9.02793 4.16137 13.72141 0.020522 0.000331 0.004766
9.51132 3.20221 4.34874 0.051632 -0.032638 0.005338
9.23204 3.17467 11.40587 1.103948 -0.331007 -1.746394
6.98899 3.94268 4.55149 -0.044171 0.012778 0.016140
6.89360 4.23965 12.04708 -0.000325 0.004793 0.001588
7.40348 0.94330 8.42361 -0.098688 0.025766 0.087266
6.50634 0.95636 15.22947 0.017091 -0.006659 -0.018970
4.96210 1.80524 7.91040 0.078369 0.018304 0.097132
3.83261 1.48312 15.48995 -0.025625 0.006562 -0.009056
5.40975 4.75821 2.47045 -0.008085 -0.002673 -0.006992
5.73783 5.63544 10.25661 -0.197492 0.060729 -0.330637
8.05979 6.77225 5.88408 -0.032873 0.040407 0.008981
8.23206 6.99130 13.69957 0.015110 0.017622 -0.014540
6.38818 7.16377 2.51243 0.008843 0.018165 0.015118
6.32809 8.08806 9.62085 -0.014866 0.129433 -0.044039
8.67768 9.19784 6.59030 0.012254 -0.020440 0.023669
8.65074 9.53197 13.90556 0.016241 -0.010361 -0.012743
9.60864 8.12604 4.27782 0.059860 -0.026594 0.024664
9.13650 8.06737 11.37972 -0.655168 0.475844 1.594793
7.09137 8.85605 4.48321 -0.050566 0.036959 0.004228
6.76857 8.82158 12.15896 0.004443 -0.004673 0.003549
7.57319 6.05444 8.42243 -0.025984 -0.005223 0.000765
6.51809 5.64635 15.11450 0.028739 0.007553 -0.049044
5.07830 6.63346 7.82361 0.012942 0.022786 -0.041304
4.07437 5.71837 15.91800 -0.010600 0.001023 -0.012747
5.57525 3.37248 16.12924 0.012027 -0.002832 -0.042120
5.24972 2.53270 13.56796 -0.013097 -0.030491 -0.018043
8.05737 7.55572 16.35069 -0.006193 -0.018778 0.009890
1.18412 3.57414 15.79491 0.013276 -0.000167 -0.000569
1.72756 6.27250 14.81850 0.014231 -0.005493 -0.000767
5.93431 5.38913 17.77703 -0.039929 0.055487 -0.057601
3.54658 6.75780 18.72505 -0.164389 0.100412 0.057470
1.01464 1.08523 2.51103 0.002795 -0.016218 -0.013806
1.95568 2.89529 1.69761 0.007075 -0.015305 -0.005681
0.94436 5.95778 2.56480 0.010495 0.012263 -0.012280
2.05618 7.67303 1.65822 -0.000216 -0.016239 0.000603
5.78160 0.81113 2.52924 0.002012 -0.015254 -0.027980
6.72430 2.56641 1.67514 0.000043 -0.011971 0.003499
5.78424 5.68039 2.53562 0.012760 0.019834 -0.011143
6.77779 7.41649 1.65929 0.003744 -0.018483 0.004322
6.00246 2.17594 13.04408 -0.000613 -0.007265 -0.016494
0.79048 0.11023 14.51798 -0.003243 -0.001753 -0.000717
7.47322 8.32714 16.26827 -0.010612 -0.000940 -0.005268
1.47105 2.64004 15.85115 0.003324 0.002448 0.000132
1.28832 5.93393 15.61889 0.052444 -0.000590 0.052788
6.86524 5.25888 18.02845 -0.096560 0.036273 0.027282
4.39952 6.28815 18.76464 0.097034 -0.015030 0.021995
3.36275 6.76958 17.76777 -0.020287 0.008276 0.061897
-----------------------------------------------------------------------------------
total drift: 0.105035 0.028687 0.011612
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2223522279 eV
energy without entropy= -847.2339480725 energy(sigma->0) = -847.22621751
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.490 2.081
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.114
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.512 2.114
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.468 2.031
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.501 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 0.974 0.491 2.093
31 0.625 0.970 0.490 2.085
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 2.979 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 0.006 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 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.974 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 1.234 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 2.971 0.006 4.216
95 1.233 2.989 0.005 4.226
96 1.243 2.986 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.243 2.961 0.011 4.215
100 1.240 2.963 0.010 4.213
101 1.250 2.935 0.015 4.201
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 0.155 0.006 0.000 0.162
117 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 108.13 239.31 16.12 363.56
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): 1080.955
User time (sec): 895.332
System time (sec): 185.623
Elapsed time (sec): 1083.474
Maximum memory used (kb): 944484.
Average memory used (kb): N/A
Minor page faults: 284269
Major page faults: 0
Voluntary context switches: 23485