iterations/neb0_image01_iter15_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 00:18:04
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 0.303 0.088 0.609- 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 0.330 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 1.63
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 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 47 1.65 76 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 0.352 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 0.817 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 0.217 0.648- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.565 0.515 0.695- 92 1.63 100 1.64 95 1.64 94 1.66
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 0.360 0.436 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 0.898 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 0.380 0.688 0.565- 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- 14 1.62 26 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.188 0.862 0.519- 14 1.63 12 1.63
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 0.916 0.533 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 0.426 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.153 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 0.842 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.68
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.667 0.582 0.646- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.416 0.589 0.679- 31 1.66 10 1.66
95 0.570 0.347 0.689- 30 1.62 31 1.64
96 0.539 0.261 0.580- 110 0.98 30 1.66
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.173 0.641 0.631- 114 0.97 10 1.63
100 0.612 0.548 0.760- 115 0.98 31 1.64
101 0.357 0.698 0.799- 117 0.94 116 1.04
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 0.615 0.223 0.557- 96 0.98
111 0.082 0.011 0.620- 45 0.98
112 0.766 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.130 0.609 0.666- 99 0.97
115 0.709 0.539 0.772- 100 0.98
116 0.449 0.646 0.801- 101 1.04
117 0.339 0.698 0.759- 101 0.94
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
0.302542650 0.087702800 0.608615080
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.345974190 0.344320310 0.536027750
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.329733870 0.589026030 0.617888720
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347042620 0.838486860 0.539168050
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814711650 0.120980520 0.616762790
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.839970200 0.352328340 0.535837790
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817065610 0.654790220 0.649951290
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842802450 0.854841980 0.544429300
0.964902730 0.385546560 0.651301600
0.543481930 0.216708190 0.647846180
0.565392300 0.515170950 0.694568270
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297535080 0.185736240 0.551864000
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360089130 0.435539750 0.594594450
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200115780 0.407312120 0.512994310
0.268303470 0.069554680 0.356021960
0.152313130 0.067672620 0.637938030
0.014977020 0.143995640 0.335854020
0.897671610 0.228658080 0.658640350
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.379837290 0.687779410 0.565209690
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.378042740 0.945201550 0.591034820
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188070750 0.861947440 0.519409950
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916262560 0.533489170 0.679868540
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.785934270 0.200532110 0.556197090
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926008590 0.426455880 0.585712370
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707213260 0.434764440 0.514295430
0.759774050 0.096805540 0.359557990
0.667768170 0.099160160 0.650438900
0.509230030 0.185260820 0.337651730
0.393243880 0.152600320 0.661472010
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842492530 0.717038910 0.584801880
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887138300 0.977552560 0.593700290
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694311000 0.905181740 0.518989110
0.777189760 0.621330640 0.359507640
0.666883060 0.581630950 0.646364320
0.521155360 0.680751250 0.333947090
0.416264800 0.588887800 0.679007540
0.570291710 0.347098510 0.689179680
0.538825230 0.261486780 0.579679740
0.827084230 0.776327350 0.698067330
0.120983600 0.367305970 0.674477280
0.173352310 0.641229270 0.630566830
0.612361370 0.547632980 0.760309990
0.356672310 0.698191090 0.798606910
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
0.615240790 0.223235430 0.557287780
0.082112100 0.011032330 0.619767810
0.766069460 0.854600520 0.694120960
0.150701580 0.271470320 0.676733130
0.130366920 0.609327290 0.665568120
0.708611220 0.539211520 0.771628350
0.449098000 0.645763640 0.801281080
0.338897410 0.697832840 0.759110200
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
0.30254265 0.08770280 0.60861508
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34597419 0.34432031 0.53602775
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.32973387 0.58902603 0.61788872
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34704262 0.83848686 0.53916805
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81471165 0.12098052 0.61676279
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.83997020 0.35232834 0.53583779
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81706561 0.65479022 0.64995129
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84280245 0.85484198 0.54442930
0.96490273 0.38554656 0.65130160
0.54348193 0.21670819 0.64784618
0.56539230 0.51517095 0.69456827
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29753508 0.18573624 0.55186400
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36008913 0.43553975 0.59459445
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20011578 0.40731212 0.51299431
0.26830347 0.06955468 0.35602196
0.15231313 0.06767262 0.63793803
0.01497702 0.14399564 0.33585402
0.89767161 0.22865808 0.65864035
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.37983729 0.68777941 0.56520969
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37804274 0.94520155 0.59103482
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18807075 0.86194744 0.51940995
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91626256 0.53348917 0.67986854
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78593427 0.20053211 0.55619709
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92600859 0.42645588 0.58571237
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70721326 0.43476444 0.51429543
0.75977405 0.09680554 0.35955799
0.66776817 0.09916016 0.65043890
0.50923003 0.18526082 0.33765173
0.39324388 0.15260032 0.66147201
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84249253 0.71703891 0.58480188
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88713830 0.97755256 0.59370029
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69431100 0.90518174 0.51898911
0.77718976 0.62133064 0.35950764
0.66688306 0.58163095 0.64636432
0.52115536 0.68075125 0.33394709
0.41626480 0.58888780 0.67900754
0.57029171 0.34709851 0.68917968
0.53882523 0.26148678 0.57967974
0.82708423 0.77632735 0.69806733
0.12098360 0.36730597 0.67447728
0.17335231 0.64122927 0.63056683
0.61236137 0.54763298 0.76030999
0.35667231 0.69819109 0.79860691
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
0.61524079 0.22323543 0.55728778
0.08211210 0.01103233 0.61976781
0.76606946 0.85460052 0.69412096
0.15070158 0.27147032 0.67673313
0.13036692 0.60932729 0.66556812
0.70861122 0.53921152 0.77162835
0.44909800 0.64576364 0.80128108
0.33889741 0.69783284 0.75911020
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94807240 0.85460415 14.25843934
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37128322 3.35516728 12.55788660
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.21303234 5.73965812 14.47569921
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38169434 8.17048428 12.63145654
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93881103 1.17887290 14.44932128
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18493842 3.43320009 12.55343628
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96174876 6.38048544 15.22685084
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21253677 8.32985380 12.75471542
9.40232097 3.75688906 15.25848547
5.29586184 2.11167395 15.17753299
5.50936350 5.01999059 16.27212317
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89927703 1.80987336 12.92889320
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.50882371 4.24403870 13.92996850
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.94999220 3.96897964 12.01826654
2.61443487 0.67776306 8.34076855
1.48418788 0.65942366 14.94540803
0.14594088 1.40313959 7.86828051
8.74719942 2.22811750 15.43041535
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.70125610 6.70194266 13.24155175
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68376943 9.21034637 13.84657463
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83262157 8.39909168 12.16857010
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.92835559 5.19848919 15.92774260
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65839503 1.95404905 13.03040744
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02332402 4.15552256 13.72188198
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89131231 4.23648383 12.04874876
7.40348147 0.94330416 8.42360953
6.50694673 0.96624833 15.23827441
4.96210037 1.80524071 7.91039668
3.83189420 1.48698635 15.49675458
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.20951681 6.98705659 13.70055131
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64455948 9.52558496 13.90902041
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76558856 8.82038053 12.15871079
7.57318572 6.05444458 8.42242995
6.49832194 5.66759810 15.14281645
5.07830460 6.63345802 7.82360556
4.05621742 5.73831117 15.90757136
5.55710492 3.38223895 16.14588101
5.25048547 2.54801086 13.58055145
8.05937340 7.56478212 16.35409803
1.17890291 3.57914691 15.80143788
1.68920038 6.24834320 14.77271791
5.96704514 5.33631100 17.81229915
3.47552912 6.80339740 18.70950713
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
5.99510313 2.17527747 13.05595978
0.80012658 0.10750255 14.51972193
7.46482596 8.32750094 16.26164373
1.46848442 2.64529367 15.85428722
1.27033699 5.93748010 15.59271693
6.90493448 5.25424960 18.07746206
4.37615462 6.29252755 18.77215673
3.30232481 6.79990650 17.78419085
--------------------------------------------------------------------------------------------------------
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 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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 1345
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) : 0.4229231E+04 (-0.2386150E+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 = 45819.19459677
-Hartree energ DENC = -75927.27433337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.63167943
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01578193
eigenvalues EBANDS = -1935.36480034
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.23127697 eV
energy without entropy = 4229.24705889 energy(sigma->0) = 4229.23653761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4660124E+04 (-0.4556769E+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 = 45819.19459677
-Hartree energ DENC = -75927.27433337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.63167943
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01238111
eigenvalues EBANDS = -6595.51669145
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.89245110 eV
energy without entropy = -430.90483222 energy(sigma->0) = -430.89657814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5124514E+03 (-0.5102511E+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 = 45819.19459677
-Hartree energ DENC = -75927.27433337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.63167943
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01168498
eigenvalues EBANDS = -7107.96743411
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.34388990 eV
energy without entropy = -943.35557488 energy(sigma->0) = -943.34778490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220786E+02 (-0.1216238E+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 = 45819.19459677
-Hartree energ DENC = -75927.27433337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.63167943
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01166630
eigenvalues EBANDS = -7120.17527052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.55174499 eV
energy without entropy = -955.56341129 energy(sigma->0) = -955.55563375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4019273E+00 (-0.4013897E+00)
number of electron 559.9999753 magnetization
augmentation part 51.8826549 magnetization
Broyden mixing:
rms(total) = 0.81217E+01 rms(broyden)= 0.81161E+01
rms(prec ) = 0.84335E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.19459677
-Hartree energ DENC = -75927.27433337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.63167943
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01166323
eigenvalues EBANDS = -7120.57719474
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.95367228 eV
energy without entropy = -955.96533551 energy(sigma->0) = -955.95756002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080679E+03 (-0.4713719E+02)
number of electron 559.9999798 magnetization
augmentation part 42.2347105 magnetization
Broyden mixing:
rms(total) = 0.37609E+01 rms(broyden)= 0.37585E+01
rms(prec ) = 0.37936E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.19459677
-Hartree energ DENC = -77233.66744493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.60513014
PAW double counting = 45895.53607466 -45498.89355613
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5766.38936252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.88579520 eV
energy without entropy = -847.89739101 energy(sigma->0) = -847.88966047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) : 0.4614083E+00 (-0.1438642E+01)
number of electron 559.9999799 magnetization
augmentation part 41.5558926 magnetization
Broyden mixing:
rms(total) = 0.14623E+01 rms(broyden)= 0.14621E+01
rms(prec ) = 0.14904E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.2790 1.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.19459677
-Hartree energ DENC = -77442.04549039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.71701033
PAW double counting = 65512.59645112 -65115.61262651
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5569.00309501
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.42438688 eV
energy without entropy = -847.43598272 energy(sigma->0) = -847.42825216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3373840E+00 (-0.9673703E-01)
number of electron 559.9999798 magnetization
augmentation part 41.7720240 magnetization
Broyden mixing:
rms(total) = 0.59238E+00 rms(broyden)= 0.59237E+00
rms(prec ) = 0.60971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
1.0862 1.0862 2.4997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.19459677
-Hartree energ DENC = -77539.75232444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.68681271
PAW double counting = 75556.67245844 -75159.73228784
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5474.88502537
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.08700290 eV
energy without entropy = -847.09859874 energy(sigma->0) = -847.09086818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4617318E-01 (-0.4143202E-01)
number of electron 559.9999798 magnetization
augmentation part 41.6955709 magnetization
Broyden mixing:
rms(total) = 0.85713E-01 rms(broyden)= 0.85667E-01
rms(prec ) = 0.96337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4983
2.5227 1.0360 1.0360 1.3986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.19459677
-Hartree energ DENC = -77664.78213165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.60460845
PAW double counting = 83379.65511586 -82983.29341614
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5355.14836984
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04082972 eV
energy without entropy = -847.05242556 energy(sigma->0) = -847.04469500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6403594E-02 (-0.6985942E-02)
number of electron 559.9999799 magnetization
augmentation part 41.6539614 magnetization
Broyden mixing:
rms(total) = 0.59218E-01 rms(broyden)= 0.59189E-01
rms(prec ) = 0.67523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
2.5558 1.6619 1.0256 1.0256 0.6603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.19459677
-Hartree energ DENC = -77688.08822078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15241736
PAW double counting = 82955.16569409 -82558.76786503
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5332.43262255
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04723331 eV
energy without entropy = -847.05882915 energy(sigma->0) = -847.05109859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.2866061E-03 (-0.6499060E-03)
number of electron 559.9999798 magnetization
augmentation part 41.6669061 magnetization
Broyden mixing:
rms(total) = 0.33071E-01 rms(broyden)= 0.33068E-01
rms(prec ) = 0.42059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4773
2.5060 2.2673 1.0284 1.0284 1.0168 1.0168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.19459677
-Hartree energ DENC = -77699.20030294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26012977
PAW double counting = 82737.18621523 -82340.70718254
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5321.50916982
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04694671 eV
energy without entropy = -847.05854255 energy(sigma->0) = -847.05081199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1156149E-02 (-0.6875511E-03)
number of electron 559.9999798 magnetization
augmentation part 41.6676125 magnetization
Broyden mixing:
rms(total) = 0.11574E-01 rms(broyden)= 0.11562E-01
rms(prec ) = 0.20785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
2.9662 2.5188 1.1502 1.1502 0.9087 0.9301 0.9301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.19459677
-Hartree energ DENC = -77716.54667698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40086457
PAW double counting = 82415.44514122 -82018.89907907
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5304.37171619
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04810285 eV
energy without entropy = -847.05969869 energy(sigma->0) = -847.05196813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3214779E-02 (-0.4433299E-03)
number of electron 559.9999798 magnetization
augmentation part 41.6725648 magnetization
Broyden mixing:
rms(total) = 0.13364E-01 rms(broyden)= 0.13358E-01
rms(prec ) = 0.17521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5051
3.1266 2.5405 1.1511 1.1511 1.1499 1.1499 0.8859 0.8859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.19459677
-Hartree energ DENC = -77729.46156089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47312965
PAW double counting = 82321.17283483 -81924.57990135
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5291.57918348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05131763 eV
energy without entropy = -847.06291347 energy(sigma->0) = -847.05518291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3886845E-02 (-0.2778551E-03)
number of electron 559.9999798 magnetization
augmentation part 41.6716728 magnetization
Broyden mixing:
rms(total) = 0.92554E-02 rms(broyden)= 0.92471E-02
rms(prec ) = 0.12171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6119
3.5146 2.4280 2.2727 1.1591 1.1591 0.8946 1.0328 1.0229 1.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.19459677
-Hartree energ DENC = -77736.82328230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49937693
PAW double counting = 82371.43974047 -81974.84775011
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5284.24665307
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05520448 eV
energy without entropy = -847.06680032 energy(sigma->0) = -847.05906976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4952659E-02 (-0.1308802E-03)
number of electron 559.9999798 magnetization
augmentation part 41.6696186 magnetization
Broyden mixing:
rms(total) = 0.38894E-02 rms(broyden)= 0.38831E-02
rms(prec ) = 0.55240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7219
4.8795 2.7775 2.4850 1.0853 1.0853 1.0871 1.0871 0.9287 0.9287 0.8748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.19459677
-Hartree energ DENC = -77745.84824727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53517066
PAW double counting = 82470.83315674 -82074.24881225
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5275.25478861
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06015714 eV
energy without entropy = -847.07175298 energy(sigma->0) = -847.06402242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2081258E-02 (-0.3909436E-04)
number of electron 559.9999798 magnetization
augmentation part 41.6684718 magnetization
Broyden mixing:
rms(total) = 0.37388E-02 rms(broyden)= 0.37376E-02
rms(prec ) = 0.43887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7115
5.3375 2.8261 2.4693 1.0218 1.0218 1.0217 1.0217 1.1554 1.1554 0.9492
0.8463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.19459677
-Hartree energ DENC = -77749.76145228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53868705
PAW double counting = 82483.05649604 -82086.47572942
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5271.34360338
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06223840 eV
energy without entropy = -847.07383424 energy(sigma->0) = -847.06610368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.9899438E-03 (-0.2107170E-04)
number of electron 559.9999798 magnetization
augmentation part 41.6687517 magnetization
Broyden mixing:
rms(total) = 0.25844E-02 rms(broyden)= 0.25827E-02
rms(prec ) = 0.30558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7257
5.6518 2.8295 2.4592 1.3473 1.3473 1.2317 1.0576 1.0576 0.8756 0.8756
0.9875 0.9875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.19459677
-Hartree energ DENC = -77750.75044739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53338170
PAW double counting = 82468.13867392 -82071.55840105
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5270.34979913
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06322834 eV
energy without entropy = -847.07482418 energy(sigma->0) = -847.06709362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) :-0.7284765E-03 (-0.2819292E-05)
number of electron 559.9999798 magnetization
augmentation part 41.6689601 magnetization
Broyden mixing:
rms(total) = 0.13603E-02 rms(broyden)= 0.13600E-02
rms(prec ) = 0.17348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8738
6.9343 3.2540 2.5283 2.4815 0.9597 0.9597 1.1728 1.1728 1.0504 1.0504
0.9676 0.9676 0.8608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.19459677
-Hartree energ DENC = -77751.44439519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53072330
PAW double counting = 82458.04613606 -82061.46688960
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5269.65289498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06395682 eV
energy without entropy = -847.07555266 energy(sigma->0) = -847.06782210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.5669971E-03 (-0.4179279E-05)
number of electron 559.9999798 magnetization
augmentation part 41.6692719 magnetization
Broyden mixing:
rms(total) = 0.73941E-03 rms(broyden)= 0.73868E-03
rms(prec ) = 0.88179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8597
7.1124 3.3918 2.6020 2.4827 1.2630 1.2630 0.9814 0.9814 1.0272 1.0272
0.8701 0.8701 1.0813 1.0813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.19459677
-Hartree energ DENC = -77752.16914291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52801665
PAW double counting = 82450.69009430 -82054.11170238
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5268.92515306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06452381 eV
energy without entropy = -847.07611965 energy(sigma->0) = -847.06838909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.9302983E-04 (-0.3300976E-05)
number of electron 559.9999798 magnetization
augmentation part 41.6690237 magnetization
Broyden mixing:
rms(total) = 0.68940E-03 rms(broyden)= 0.68819E-03
rms(prec ) = 0.76552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8127
7.3478 3.5013 2.7893 2.4786 1.2512 1.2512 0.9790 0.9790 1.1175 1.1175
0.9097 0.9097 0.9409 0.8090 0.8090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.19459677
-Hartree energ DENC = -77752.28788162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53071229
PAW double counting = 82452.37288574 -82055.79405845
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5268.80963839
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06461684 eV
energy without entropy = -847.07621268 energy(sigma->0) = -847.06848212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3202555E-04 (-0.3314539E-06)
number of electron 559.9999798 magnetization
augmentation part 41.6691713 magnetization
Broyden mixing:
rms(total) = 0.58825E-03 rms(broyden)= 0.58821E-03
rms(prec ) = 0.63841E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8085
7.3838 3.6687 2.7941 2.4466 1.4245 1.3018 1.3018 1.0519 1.0519 0.8605
0.9035 0.9035 0.9906 0.9906 0.9307 0.9307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.19459677
-Hartree energ DENC = -77752.32758322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53030986
PAW double counting = 82451.57284220 -82054.99304981
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5268.77053149
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06464887 eV
energy without entropy = -847.07624471 energy(sigma->0) = -847.06851415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.2071798E-04 (-0.2033148E-06)
number of electron 559.9999798 magnetization
augmentation part 41.6692019 magnetization
Broyden mixing:
rms(total) = 0.27414E-03 rms(broyden)= 0.27402E-03
rms(prec ) = 0.31275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9012
7.8469 4.6697 2.9247 2.4989 2.1841 1.2567 1.2567 0.9844 0.9844 0.9679
0.9679 1.0102 1.0102 1.0183 1.0183 0.8607 0.8607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.19459677
-Hartree energ DENC = -77752.36246396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53086873
PAW double counting = 82453.62219851 -82057.04191292
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5268.73672355
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06466959 eV
energy without entropy = -847.07626543 energy(sigma->0) = -847.06853487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1112596E-04 (-0.1625373E-06)
number of electron 559.9999798 magnetization
augmentation part 41.6691758 magnetization
Broyden mixing:
rms(total) = 0.11945E-03 rms(broyden)= 0.11927E-03
rms(prec ) = 0.14207E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9066
7.9400 4.8267 2.8686 2.4814 2.4814 0.9801 0.9801 1.0407 1.0407 1.3421
1.3421 1.1997 1.0521 1.0521 1.0361 0.8668 0.8946 0.8946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.19459677
-Hartree energ DENC = -77752.42977755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53164265
PAW double counting = 82454.20217170 -82057.62155007
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5268.67053104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06468071 eV
energy without entropy = -847.07627655 energy(sigma->0) = -847.06854599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3109344E-05 (-0.7002455E-07)
number of electron 559.9999798 magnetization
augmentation part 41.6691758 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45819.19459677
-Hartree energ DENC = -77752.46071373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53194027
PAW double counting = 82454.74453417 -82058.16407641
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5268.63973172
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.06468382 eV
energy without entropy = -847.07627966 energy(sigma->0) = -847.06854910
--------------------------------------------------------------------------------------------------------
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 -90.2885 2 -90.2877 3 -90.2238 4 -89.9472 5 -90.0367
6 -90.2116 7 -90.3945 8 -90.1620 9 -90.2282 10 -90.1750
11 -89.9181 12 -90.4127 13 -90.1985 14 -90.3413 15 -90.4435
16 -90.2683 17 -91.1742 18 -89.9641 19 -90.3805 20 -90.1830
21 -90.4547 22 -90.2275 23 -90.1590 24 -90.6530 25 -89.9416
26 -90.5671 27 -90.1765 28 -91.1809 29 -90.7681 30 -90.6972
31 -90.5989 32 -75.4343 33 -76.2886 34 -76.1405 35 -75.9810
36 -76.4502 37 -76.1021 38 -76.1322 39 -75.8815 40 -76.0543
41 -76.2159 42 -76.0615 43 -75.6806 44 -76.1811 45 -76.2874
46 -76.1806 47 -76.7406 48 -75.4642 49 -75.9449 50 -76.0913
51 -76.1635 52 -76.4147 53 -76.1944 54 -76.1487 55 -76.2039
56 -76.0411 57 -76.3356 58 -76.0405 59 -76.3494 60 -76.1029
61 -76.0563 62 -76.5128 63 -75.4672 64 -76.5012 65 -76.1228
66 -76.9226 67 -76.5064 68 -76.4156 69 -76.1053 70 -76.5765
71 -76.0639 72 -76.3504 73 -76.0493 74 -76.5321 75 -76.2598
76 -76.7811 77 -76.2777 78 -76.3821 79 -75.4949 80 -76.0952
81 -76.0773 82 -76.4934 83 -76.4878 84 -76.2293 85 -76.1483
86 -76.9255 87 -76.0389 88 -76.5102 89 -76.0310 90 -76.4742
91 -76.1644 92 -76.2770 93 -76.1753 94 -76.2380 95 -76.6066
96 -76.5826 97 -76.2973 98 -76.3693 99 -76.0473 100 -76.5363
101 -74.7817 102 -38.9222 103 -40.6607 104 -38.9581 105 -40.6090
106 -38.9406 107 -40.7136 108 -38.9704 109 -40.6918 110 -40.4782
111 -40.3082 112 -40.5651 113 -40.2595 114 -40.1898 115 -40.7193
116 -38.1189 117 -39.2486
E-fermi : -1.2627 XC(G=0): -6.1531 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8580 2.00000
3 -21.8511 2.00000
4 -21.7100 2.00000
5 -21.6256 2.00000
6 -21.5947 2.00000
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206 -4.2773 2.00000
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250 -3.2760 2.00000
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256 -3.1534 2.00000
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258 -3.1246 2.00000
259 -3.0894 2.00000
260 -3.0675 2.00000
261 -3.0598 2.00000
262 -3.0441 2.00000
263 -3.0177 2.00000
264 -2.9986 2.00000
265 -2.9718 2.00000
266 -2.9693 2.00000
267 -2.9560 2.00000
268 -2.9317 2.00000
269 -2.8554 2.00000
270 -2.8300 2.00000
271 -2.7939 2.00000
272 -2.7287 2.00000
273 -2.6958 2.00000
274 -2.6754 2.00000
275 -2.6428 2.00000
276 -2.5571 2.00000
277 -2.4965 2.00000
278 -2.4374 2.00000
279 -2.4195 2.00000
280 -1.4310 1.99994
281 2.5510 -0.00000
282 3.1373 -0.00000
283 3.6129 -0.00000
284 3.9731 -0.00000
285 4.3792 0.00000
286 4.4603 0.00000
287 4.4901 0.00000
288 4.5701 0.00000
289 4.6040 0.00000
290 4.8010 0.00000
291 4.8453 0.00000
292 5.0487 0.00000
293 5.1667 0.00000
294 5.2004 0.00000
295 5.2449 0.00000
296 5.3010 0.00000
297 5.3684 0.00000
298 5.3782 0.00000
299 5.4391 0.00000
300 5.4810 0.00000
301 5.5856 0.00000
302 5.6460 0.00000
303 5.7100 0.00000
304 5.7256 0.00000
305 5.8570 0.00000
306 5.9069 0.00000
307 5.9886 0.00000
308 6.0159 0.00000
309 6.0735 0.00000
310 6.0998 0.00000
311 6.1973 0.00000
312 6.2288 0.00000
313 6.2502 0.00000
314 6.2687 0.00000
315 6.3459 0.00000
316 6.3546 0.00000
317 6.3791 0.00000
318 6.4200 0.00000
319 6.4518 0.00000
320 6.5179 0.00000
321 6.5366 0.00000
322 6.5608 0.00000
323 6.5733 0.00000
324 6.5968 0.00000
325 6.6456 0.00000
326 6.6557 0.00000
327 6.6684 0.00000
328 6.7648 0.00000
329 6.7694 0.00000
330 6.8101 0.00000
331 6.8305 0.00000
332 6.8437 0.00000
333 6.8707 0.00000
334 6.8848 0.00000
335 6.8923 0.00000
336 6.9188 0.00000
337 7.0052 0.00000
338 7.0138 0.00000
339 7.0862 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9285 2.00000
3 -21.7878 2.00000
4 -21.6797 2.00000
5 -21.6684 2.00000
6 -21.5726 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
19.208 26.803 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.803 37.408 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.001 -0.001 -0.000 4.283 -0.000 -0.000 7.987 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.987
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-0.001 -0.001 -0.000 7.987 -0.000 -0.001 14.906 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.906
total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.200 0.016 0.074 -0.082 -0.008 -0.033
-7.078 3.881 -0.118 -0.010 -0.041 0.047 0.005 0.019
0.200 -0.118 5.978 0.057 -0.119 -1.968 -0.014 0.046
0.016 -0.010 0.057 6.441 0.023 -0.014 -2.147 -0.010
0.074 -0.041 -0.119 0.023 5.975 0.046 -0.010 -1.964
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-0.033 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57478.52156 57440.19950-69099.71506 -84.28657 422.51954 -151.56346
Hartree 67434.35161 67152.36516-56834.17923 0.16919 450.49366 -101.87996
E(xc) -2610.69322 -2609.20679 -2610.76821 0.54166 -0.15525 -0.32728
Local ************************118035.88157 87.72456 -891.13302 225.27983
n-local -799.94251 -795.27227 -781.02542 -10.94192 -4.23825 0.07126
augment 335.43460 332.24402 329.44532 1.09537 1.54612 1.78028
Kinetic 10530.47295 10479.26342 10436.35493 15.26403 23.26021 25.01592
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.2349947 -25.5491141 -40.4089043 9.5663202 2.2930088 -1.6234178
in kB -15.2943274 -18.4015357 -29.1041754 6.8900621 1.6515204 -1.1692531
external PRESSURE = -20.9333462 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
-----------------------------------------------------------------------------------------------
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0.938E+02 -.977E+02 -.680E+03 -.115E+03 0.115E+03 0.719E+03 0.239E+02 -.179E+02 -.368E+02 -.540E-03 0.420E-03 0.541E-03
-.120E+02 -.497E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.138E-04 -.173E-04 -.390E-04
-.436E+02 -.177E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.181E-04 -.434E-04 -.465E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.531E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.264E-04 0.200E-04 -.249E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.171E-04 0.230E-04 -.897E-04
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.293E-05 -.194E-04 -.150E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.964E-05 -.521E-04 0.147E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.174E-04 0.982E-05 0.940E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.167E-04 0.336E-04 -.354E-04
-.348E+02 0.379E+02 -.273E+02 0.406E+02 -.408E+02 0.229E+02 -.582E+01 0.288E+01 0.433E+01 -.110E-04 -.307E-04 0.430E-04
0.461E+02 0.542E+02 -.965E+02 -.519E+02 -.588E+02 0.932E+02 0.583E+01 0.462E+01 0.336E+01 0.285E-04 -.326E-04 0.108E-03
0.476E+02 -.759E+02 -.145E+03 -.526E+02 0.826E+02 0.145E+03 0.500E+01 -.661E+01 0.528E+00 0.220E-04 -.796E-04 0.118E-03
-.261E+02 0.752E+02 -.164E+03 0.287E+02 -.829E+02 0.164E+03 -.259E+01 0.772E+01 -.558E+00 0.241E-04 -.212E-04 0.190E-03
0.304E+02 -.267E+01 -.204E+03 -.342E+02 0.106E+00 0.212E+03 0.378E+01 0.254E+01 -.699E+01 -.811E-05 0.380E-04 0.246E-03
-.867E+02 0.624E+01 -.164E+03 0.940E+02 -.679E+01 0.167E+03 -.773E+01 0.593E+00 -.245E+01 -.137E-04 0.557E-04 0.610E-04
-.498E+02 0.215E+02 -.122E+03 0.535E+02 -.235E+02 0.123E+03 -.572E+01 0.321E+01 -.616E+00 -.101E-03 0.583E-04 0.659E-04
0.337E+02 -.218E+02 -.493E+02 -.359E+02 0.218E+02 0.384E+02 0.189E+01 -.725E-01 0.909E+01 -.540E-04 0.591E-04 0.165E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.228E+02 0.999E+02 0.583E-12 0.625E-12 0.144E-11 0.138E+03 0.228E+02 -.999E+02 -.620E-03 0.240E-03 0.207E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.007804 0.077986 0.084072
3.65212 1.18156 7.18930 -0.085707 -0.053170 -0.073780
2.94807 0.85460 14.25844 -0.026982 -0.029558 -0.036066
0.98910 3.84707 3.50002 -0.006956 -0.018339 -0.026848
0.92085 3.69558 10.83033 -0.071123 0.527416 -0.592485
3.43530 3.58730 5.34971 -0.010808 0.011847 -0.077367
3.37128 3.35517 12.55789 0.011840 0.025460 0.090343
1.26609 6.12413 8.94221 -0.114756 -0.244298 0.241507
3.70954 6.05660 7.17783 -0.031050 0.002472 0.042915
3.21303 5.73966 14.47570 0.080093 -0.077814 0.037741
1.11662 8.70475 3.42756 0.000726 -0.008879 -0.034990
0.87078 8.50959 10.85368 0.332327 -0.167629 -0.061859
3.51474 8.46827 5.34655 -0.020018 -0.031032 -0.086752
3.38169 8.17048 12.63146 0.017818 -0.037801 0.055119
6.09869 1.66134 9.05363 0.035260 -0.039647 -0.223836
8.48284 0.93746 7.21389 0.071591 -0.034638 -0.107439
7.93881 1.17887 14.44932 0.000280 -0.011397 -0.013345
5.82459 3.56938 3.47336 0.044035 -0.008498 -0.006733
5.85726 4.11193 10.79327 -0.273491 0.851347 -0.182306
8.26296 3.36034 5.36980 0.009436 0.065971 -0.081582
8.18494 3.43320 12.55344 0.024104 -0.001219 -0.003204
6.17059 6.58832 9.01652 -0.060293 -0.080403 0.110776
8.54518 5.86533 7.14066 0.073151 0.015659 0.020463
7.96175 6.38049 15.22685 -0.004956 0.009834 -0.102059
5.89578 8.44666 3.45139 0.049429 -0.008255 0.009795
5.76001 8.98597 10.84576 0.373000 -0.649229 0.551582
8.36136 8.25931 5.29831 0.011326 0.003382 -0.100685
8.21254 8.32985 12.75472 0.017161 0.030424 -0.023085
9.40232 3.75689 15.25849 0.082286 -0.028323 -0.020661
5.29586 2.11167 15.17753 -0.056249 -0.007182 -0.067102
5.50936 5.01999 16.27212 -0.368956 0.163753 -0.464459
0.70693 0.14143 2.41478 -0.017045 -0.014366 0.019664
0.80354 0.27316 10.26625 -0.113558 0.002142 -0.056356
2.94701 2.33916 6.28181 0.005489 0.009580 0.032507
2.89928 1.80987 12.92889 0.004531 0.011930 -0.030769
1.51405 2.61122 2.51433 0.001057 0.036763 0.008893
1.53129 2.68814 9.71572 -0.026981 -0.174413 -0.071116
4.08418 4.76374 6.26957 0.020749 -0.070210 -0.009558
3.50882 4.24404 13.92997 0.029864 -0.110566 -0.067330
4.54227 3.00340 4.30632 0.034589 -0.020327 0.007780
4.37915 3.64663 11.25426 -0.498747 -0.681428 1.150978
2.17960 4.23687 4.54798 -0.039651 0.020171 0.016986
1.94999 3.96898 12.01827 0.003472 -0.010727 -0.012685
2.61443 0.67776 8.34077 0.031055 -0.005515 -0.018765
1.48419 0.65942 14.94541 -0.005938 0.020205 0.006400
0.14594 1.40314 7.86828 -0.039490 0.026780 -0.028459
8.74720 2.22812 15.43042 -0.017349 0.018261 0.013233
0.50429 5.06347 2.56386 -0.008906 -0.016453 0.020538
0.70026 5.12930 10.09721 -0.301312 0.187485 -0.508221
3.01379 7.22496 6.27768 -0.012888 0.052391 -0.011203
3.70126 6.70194 13.24155 0.084123 0.084369 0.045023
1.62502 7.42434 2.49227 0.003905 0.005473 0.021399
1.41301 7.57706 9.64875 -0.032248 0.136614 0.042608
4.11910 9.66193 6.27926 0.020932 -0.025859 0.022023
3.68377 9.21035 13.84657 0.004998 -0.014923 -0.025396
4.65353 7.88023 4.34164 0.017385 0.004273 0.028118
4.29534 8.47306 11.32413 0.132311 -0.044069 -0.011820
2.28489 9.10392 4.49575 -0.013672 0.025612 0.031167
1.83262 8.39909 12.16857 0.034422 -0.024807 0.003488
2.70938 5.61923 8.39061 0.071109 0.020703 -0.075071
0.28934 6.25201 7.65414 -0.017553 0.066817 -0.085040
8.92836 5.19849 15.92774 -0.055229 0.038248 0.036972
5.44646 9.61874 2.44216 0.012144 -0.010282 0.011250
5.61774 0.77526 10.33697 0.068016 -0.053062 0.252921
7.97477 1.89250 6.00260 -0.026543 0.025928 0.037368
7.65840 1.95405 13.03041 0.007488 0.021076 -0.009403
6.34807 2.30089 2.53032 -0.009201 0.025551 0.004360
6.42912 3.15709 9.60395 0.087028 -0.054087 0.198422
8.57548 4.32833 6.63677 -0.011132 -0.088920 -0.035727
9.02332 4.15552 13.72188 0.008405 0.010349 0.015442
9.51132 3.20221 4.34874 0.054425 -0.031704 0.000217
9.23204 3.17467 11.40587 1.070659 -0.337738 -1.726503
6.98899 3.94268 4.55149 -0.046864 0.013346 0.010743
6.89131 4.23648 12.04875 0.016667 0.005720 -0.005859
7.40348 0.94330 8.42361 -0.097122 0.025062 0.082184
6.50695 0.96625 15.23827 -0.022935 0.005316 -0.006433
4.96210 1.80524 7.91040 0.075908 0.017848 0.091758
3.83189 1.48699 15.49675 0.061441 0.013128 0.009244
5.40975 4.75821 2.47045 -0.008245 -0.000941 -0.011574
5.73783 5.63544 10.25661 -0.189696 0.059301 -0.331307
8.05979 6.77225 5.88408 -0.032827 0.042319 0.004342
8.20952 6.98706 13.70055 0.052391 -0.027142 0.059643
6.38818 7.16377 2.51243 0.009278 0.016427 0.010944
6.32809 8.08806 9.62085 -0.015927 0.125767 -0.050261
8.67768 9.19784 6.59030 0.011831 -0.024079 0.017713
8.64456 9.52558 13.90902 0.011218 0.002072 -0.008414
9.60864 8.12604 4.27782 0.062644 -0.026243 0.019623
9.13650 8.06737 11.37972 -0.713914 0.438784 1.645394
7.09137 8.85605 4.48321 -0.053245 0.036928 -0.001183
6.76559 8.82038 12.15871 0.024496 -0.003465 0.007589
7.57319 6.05444 8.42243 -0.022832 -0.005923 -0.004652
6.49832 5.66760 15.14282 0.064354 -0.018255 -0.000390
5.07830 6.63346 7.82361 0.010065 0.021944 -0.046168
4.05622 5.73831 15.90757 0.449151 -0.216511 0.317740
5.55710 3.38224 16.14588 0.019247 -0.028032 -0.057663
5.25049 2.54801 13.58055 0.024750 -0.056369 -0.006407
8.05937 7.56478 16.35410 0.000288 -0.056155 -0.011766
1.17890 3.57915 15.80144 -0.016471 -0.029019 -0.007092
1.68920 6.24834 14.77272 0.144733 0.055081 0.045403
5.96705 5.33631 17.81230 -0.101052 0.271030 0.146966
3.47553 6.80340 18.70951 2.303816 -1.098383 2.080504
1.01464 1.08523 2.51103 0.002910 -0.016519 -0.012762
1.95568 2.89529 1.69761 0.007209 -0.015417 -0.004040
0.94436 5.95778 2.56480 0.010508 0.011960 -0.010999
2.05618 7.67303 1.65822 -0.000240 -0.015784 0.002395
5.78160 0.81113 2.52924 0.002180 -0.015430 -0.026857
6.72430 2.56641 1.67514 0.000382 -0.012067 0.005166
5.78424 5.68039 2.53562 0.012924 0.019514 -0.009686
6.77779 7.41649 1.65929 0.004247 -0.018075 0.006461
5.99510 2.17528 13.05596 -0.004796 0.007226 -0.022291
0.80013 0.10750 14.51972 -0.029508 -0.016377 -0.009240
7.46483 8.32750 16.26164 0.002160 0.016336 0.011423
1.46848 2.64529 15.85429 0.003114 0.018198 0.003593
1.27034 5.93748 15.59272 -0.007553 -0.027871 0.128957
6.90493 5.25425 18.07746 -0.376761 0.045272 -0.194077
4.37615 6.29253 18.77216 -2.017146 1.178553 -0.187872
3.30232 6.79991 17.78419 -0.301811 -0.028581 -1.782793
-----------------------------------------------------------------------------------
total drift: 0.085953 0.029009 -0.000255
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0646838219 eV
energy without entropy= -847.0762796622 energy(sigma->0) = -847.06854910
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
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 0.967 0.490 2.080
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.117
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.942 0.467 2.028
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.939
29 0.624 0.959 0.477 2.060
30 0.627 0.973 0.490 2.089
31 0.620 0.956 0.479 2.055
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.237 2.977 0.006 4.219
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.243
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 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.989 0.006 4.229
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.952 0.006 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.201
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 2.973 0.005 4.207
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.983 0.006 4.230
93 1.231 3.007 0.005 4.242
94 1.237 2.960 0.006 4.203
95 1.232 2.990 0.005 4.227
96 1.244 2.984 0.010 4.239
97 1.244 2.954 0.011 4.209
98 1.245 2.958 0.011 4.214
99 1.244 2.960 0.011 4.215
100 1.236 2.966 0.010 4.212
101 1.251 2.921 0.015 4.187
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.146 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.152 0.006 0.000 0.158
115 0.148 0.006 0.000 0.154
116 0.139 0.004 0.000 0.143
117 0.167 0.007 0.001 0.174
--------------------------------------------------
tot 108.12 239.27 16.11 363.50
total amount of memory used by VASP MPI-rank0 426141. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12075. 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): 1102.446
User time (sec): 907.382
System time (sec): 195.064
Elapsed time (sec): 1104.777
Maximum memory used (kb): 943348.
Average memory used (kb): N/A
Minor page faults: 301338
Major page faults: 0
Voluntary context switches: 24355