iterations/neb0_image01_iter50_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 12:52:26
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.588 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.838 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.216 0.647- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.566 0.514 0.693- 94 1.63 92 1.64 100 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 0.298 0.186 0.552- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.595- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.068 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.384 0.688 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 1.63 12 1.64
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.917 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.926 0.427 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.152 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.845 0.718 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.978 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.68
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.669 0.580 0.645- 24 1.63 31 1.64
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.680- 31 1.63 10 1.66
95 0.572 0.346 0.689- 30 1.62 31 1.64
96 0.539 0.260 0.579- 110 0.98 30 1.66
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.177 0.643 0.632- 114 0.97 10 1.63
100 0.609 0.553 0.759- 115 0.97 31 1.64
101 0.364 0.694 0.799- 116 0.97 117 0.99
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.616 0.223 0.557- 96 0.98
111 0.081 0.011 0.620- 45 0.98
112 0.767 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.132 0.609 0.667- 99 0.97
115 0.705 0.539 0.770- 100 0.97
116 0.451 0.645 0.801- 101 0.97
117 0.345 0.695 0.758- 101 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.302070840 0.087454170 0.608372270
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346271580 0.344081520 0.536056600
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331914630 0.588460100 0.618581890
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347883050 0.837701450 0.539367740
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814741340 0.121288130 0.616709310
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840245250 0.352852130 0.535866440
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817997790 0.654707480 0.649602600
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843262380 0.855390950 0.544410300
0.965377230 0.385755650 0.651260090
0.543471890 0.215665140 0.647380650
0.565681540 0.514336840 0.693169320
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297576440 0.185596900 0.551625500
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.361124130 0.434991120 0.594731840
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200300080 0.407198550 0.513065540
0.268303470 0.069554680 0.356021960
0.151619640 0.068328530 0.637610090
0.014977020 0.143995640 0.335854020
0.896984010 0.229346950 0.658686720
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.383716070 0.688496720 0.566502260
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377852520 0.945198710 0.590965690
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188812820 0.860055970 0.519301660
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917313010 0.533821000 0.679911180
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786191290 0.201053140 0.556162640
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926348850 0.427035170 0.585700700
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707452820 0.435052260 0.514226050
0.759774050 0.096805540 0.359557990
0.667756160 0.098280100 0.650110640
0.509230030 0.185260820 0.337651730
0.393206440 0.152079950 0.661227860
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.844585310 0.717512030 0.584701060
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887668190 0.978137340 0.593567790
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694563060 0.905292370 0.518990350
0.777189760 0.621330640 0.359507640
0.668837670 0.579710990 0.645302260
0.521155360 0.680751250 0.333947090
0.418134530 0.586882710 0.679508330
0.571875600 0.346137980 0.688562080
0.538764190 0.260239920 0.579195540
0.826935610 0.775542100 0.697944620
0.121473100 0.366853120 0.674232880
0.177300390 0.643447880 0.632385880
0.609280130 0.552523570 0.759040890
0.363894940 0.693613010 0.799473470
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
0.615956700 0.223340190 0.556852800
0.081212130 0.011301850 0.619700610
0.766872810 0.854647880 0.694400170
0.150929860 0.270972000 0.676610930
0.131723290 0.609043510 0.666511760
0.704952620 0.539453010 0.769515240
0.451279380 0.645178160 0.800915660
0.344583860 0.694971670 0.757999200
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
0.30207084 0.08745417 0.60837227
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34627158 0.34408152 0.53605660
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33191463 0.58846010 0.61858189
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34788305 0.83770145 0.53936774
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81474134 0.12128813 0.61670931
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84024525 0.35285213 0.53586644
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81799779 0.65470748 0.64960260
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84326238 0.85539095 0.54441030
0.96537723 0.38575565 0.65126009
0.54347189 0.21566514 0.64738065
0.56568154 0.51433684 0.69316932
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29757644 0.18559690 0.55162550
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36112413 0.43499112 0.59473184
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20030008 0.40719855 0.51306554
0.26830347 0.06955468 0.35602196
0.15161964 0.06832853 0.63761009
0.01497702 0.14399564 0.33585402
0.89698401 0.22934695 0.65868672
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38371607 0.68849672 0.56650226
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37785252 0.94519871 0.59096569
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18881282 0.86005597 0.51930166
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91731301 0.53382100 0.67991118
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78619129 0.20105314 0.55616264
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92634885 0.42703517 0.58570070
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70745282 0.43505226 0.51422605
0.75977405 0.09680554 0.35955799
0.66775616 0.09828010 0.65011064
0.50923003 0.18526082 0.33765173
0.39320644 0.15207995 0.66122786
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84458531 0.71751203 0.58470106
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88766819 0.97813734 0.59356779
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69456306 0.90529237 0.51899035
0.77718976 0.62133064 0.35950764
0.66883767 0.57971099 0.64530226
0.52115536 0.68075125 0.33394709
0.41813453 0.58688271 0.67950833
0.57187560 0.34613798 0.68856208
0.53876419 0.26023992 0.57919554
0.82693561 0.77554210 0.69794462
0.12147310 0.36685312 0.67423288
0.17730039 0.64344788 0.63238588
0.60928013 0.55252357 0.75904089
0.36389494 0.69361301 0.79947347
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
0.61595670 0.22334019 0.55685280
0.08121213 0.01130185 0.61970061
0.76687281 0.85464788 0.69440017
0.15092986 0.27097200 0.67661093
0.13172329 0.60904351 0.66651176
0.70495262 0.53945301 0.76951524
0.45127938 0.64517816 0.80091566
0.34458386 0.69497167 0.75799920
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94347493 0.85218142 14.25275086
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37418108 3.35284044 12.55856249
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23428237 5.73414352 14.49193857
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38988376 8.16283099 12.63613482
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93910033 1.18187035 14.44806837
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18761859 3.43830407 12.55410748
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97083223 6.37967919 15.21868184
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21701847 8.33520314 12.75427030
9.40694465 3.75892650 15.25751299
5.29576401 2.10151014 15.16662671
5.51218194 5.01186276 16.23934901
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89968006 1.80851558 12.92330569
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51890908 4.23869267 13.93318723
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95178808 3.96787297 12.01993529
2.61443487 0.67776306 8.34076855
1.47743029 0.66581506 14.93772515
0.14594088 1.40313959 7.86828051
8.74049923 2.23483007 15.43150170
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.73905218 6.70893236 13.27183367
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68191587 9.21031869 13.84495508
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83985254 8.38066059 12.16603311
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93859151 5.20172265 15.92874155
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66089951 1.95912613 13.02960036
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02663963 4.16116735 13.72160858
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89364666 4.23928844 12.04712335
7.40348147 0.94330416 8.42360953
6.50682971 0.95767274 15.23058404
4.96210037 1.80524071 7.91039668
3.83152938 1.48191570 15.49103471
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.22990953 6.99166682 13.69818933
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64972290 9.53128324 13.90591624
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76804472 8.82145855 12.15873984
7.57318572 6.05444458 8.42242995
6.51736828 5.64888939 15.11793485
5.07830460 6.63345802 7.82360556
4.07443666 5.71877293 15.91930371
5.57253885 3.37287924 16.13141207
5.24989067 2.53586106 13.56920777
8.05792520 7.55713040 16.35122322
1.18367276 3.57473419 15.79571216
1.72767174 6.26996205 14.81533403
5.93702056 5.38396647 17.78256708
3.54590874 6.75878713 18.72980862
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
6.00207919 2.17629828 13.04576921
0.79135698 0.11012884 14.51814759
7.47265406 8.32796243 16.26818497
1.47070885 2.64043788 15.85142435
1.28355389 5.93471486 15.61482423
6.86928391 5.25660275 18.02795680
4.39741069 6.28682245 18.76359579
3.35773540 6.77202634 17.75816270
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
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) : 0.4231313E+04 (-0.2386304E+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 = 45891.57627199
-Hartree energ DENC = -75997.80462735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77910617
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00782758
eigenvalues EBANDS = -1935.28959677
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.31324286 eV
energy without entropy = 4231.32107044 energy(sigma->0) = 4231.31585205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4661984E+04 (-0.4558948E+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 = 45891.57627199
-Hartree energ DENC = -75997.80462735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77910617
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02048382
eigenvalues EBANDS = -6597.30172490
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.67057386 eV
energy without entropy = -430.69105768 energy(sigma->0) = -430.67740180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5127751E+03 (-0.5105613E+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 = 45891.57627199
-Hartree energ DENC = -75997.80462735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77910617
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01180263
eigenvalues EBANDS = -7110.06811361
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.44564377 eV
energy without entropy = -943.45744640 energy(sigma->0) = -943.44957798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221361E+02 (-0.1216806E+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 = 45891.57627199
-Hartree energ DENC = -75997.80462735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77910617
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01176793
eigenvalues EBANDS = -7122.28168652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.65925137 eV
energy without entropy = -955.67101930 energy(sigma->0) = -955.66317402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4013154E+00 (-0.4007640E+00)
number of electron 559.9999933 magnetization
augmentation part 51.8819155 magnetization
Broyden mixing:
rms(total) = 0.81232E+01 rms(broyden)= 0.81176E+01
rms(prec ) = 0.84349E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45891.57627199
-Hartree energ DENC = -75997.80462735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.77910617
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01176098
eigenvalues EBANDS = -7122.68299495
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.06056676 eV
energy without entropy = -956.07232774 energy(sigma->0) = -956.06448709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080300E+03 (-0.4709514E+02)
number of electron 559.9999947 magnetization
augmentation part 42.2369458 magnetization
Broyden mixing:
rms(total) = 0.37625E+01 rms(broyden)= 0.37602E+01
rms(prec ) = 0.37951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45891.57627199
-Hartree energ DENC = -77302.43981505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.74250238
PAW double counting = 45908.74643685 -45512.10436607
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5770.28040590
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.03060899 eV
energy without entropy = -848.04220480 energy(sigma->0) = -848.03447426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4607290E+00 (-0.1438905E+01)
number of electron 559.9999948 magnetization
augmentation part 41.5598241 magnetization
Broyden mixing:
rms(total) = 0.14622E+01 rms(broyden)= 0.14619E+01
rms(prec ) = 0.14902E+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 = 45891.57627199
-Hartree energ DENC = -77510.25198670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.88140576
PAW double counting = 65557.60718525 -65160.62694849
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.48457462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.56987999 eV
energy without entropy = -847.58147583 energy(sigma->0) = -847.57374527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3360569E+00 (-0.9623418E-01)
number of electron 559.9999948 magnetization
augmentation part 41.7731621 magnetization
Broyden mixing:
rms(total) = 0.59244E+00 rms(broyden)= 0.59242E+00
rms(prec ) = 0.60970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5567
1.0861 1.0861 2.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45891.57627199
-Hartree energ DENC = -77607.26682008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.85981519
PAW double counting = 75611.82274739 -75214.89646610
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.05813829
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23382307 eV
energy without entropy = -847.24541891 energy(sigma->0) = -847.23768835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4506004E-01 (-0.4107380E-01)
number of electron 559.9999948 magnetization
augmentation part 41.6982430 magnetization
Broyden mixing:
rms(total) = 0.85629E-01 rms(broyden)= 0.85584E-01
rms(prec ) = 0.96176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
2.5230 1.0364 1.0364 1.4006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45891.57627199
-Hartree energ DENC = -77731.03984142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.76068548
PAW double counting = 83434.72138548 -83038.36786204
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.56816936
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18876304 eV
energy without entropy = -847.20035888 energy(sigma->0) = -847.19262832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6657099E-02 (-0.7063859E-02)
number of electron 559.9999948 magnetization
augmentation part 41.6554144 magnetization
Broyden mixing:
rms(total) = 0.59284E-01 rms(broyden)= 0.59255E-01
rms(prec ) = 0.67467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3835
2.5560 1.6527 1.0245 1.0245 0.6599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45891.57627199
-Hartree energ DENC = -77754.27047203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32349087
PAW double counting = 83017.28336399 -82620.89412504
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.94271675
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19542014 eV
energy without entropy = -847.20701598 energy(sigma->0) = -847.19928542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.8425921E-04 (-0.6464203E-03)
number of electron 559.9999948 magnetization
augmentation part 41.6687715 magnetization
Broyden mixing:
rms(total) = 0.33421E-01 rms(broyden)= 0.33418E-01
rms(prec ) = 0.42247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4775
2.5023 2.2628 1.0303 1.0303 1.0195 1.0195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45891.57627199
-Hartree energ DENC = -77764.93113095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42627637
PAW double counting = 82803.35331624 -82406.88226150
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.46657486
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19533588 eV
energy without entropy = -847.20693172 energy(sigma->0) = -847.19920116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1532358E-02 (-0.7027581E-03)
number of electron 559.9999948 magnetization
augmentation part 41.6692471 magnetization
Broyden mixing:
rms(total) = 0.11672E-01 rms(broyden)= 0.11660E-01
rms(prec ) = 0.20699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
2.9594 2.5201 1.1489 1.1489 0.9083 0.9268 0.9268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45891.57627199
-Hartree energ DENC = -77782.01362591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56818472
PAW double counting = 82475.68791437 -82079.14888419
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.59549605
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19686824 eV
energy without entropy = -847.20846408 energy(sigma->0) = -847.20073352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3410628E-02 (-0.4381951E-03)
number of electron 559.9999948 magnetization
augmentation part 41.6744212 magnetization
Broyden mixing:
rms(total) = 0.13467E-01 rms(broyden)= 0.13461E-01
rms(prec ) = 0.17552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
3.1323 2.5403 1.1401 1.1401 1.1488 1.1488 0.8852 0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45891.57627199
-Hartree energ DENC = -77794.47518634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63812620
PAW double counting = 82380.45337119 -81983.86648741
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5299.25514132
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20027886 eV
energy without entropy = -847.21187471 energy(sigma->0) = -847.20414414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.3925808E-02 (-0.2774459E-03)
number of electron 559.9999948 magnetization
augmentation part 41.6736346 magnetization
Broyden mixing:
rms(total) = 0.94202E-02 rms(broyden)= 0.94121E-02
rms(prec ) = 0.12281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6009
3.4878 2.4404 2.2281 1.1413 1.1413 0.9013 1.0310 1.0185 1.0185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45891.57627199
-Hartree energ DENC = -77801.59739055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66416389
PAW double counting = 82428.46956560 -82031.88306232
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5292.16252011
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20420467 eV
energy without entropy = -847.21580051 energy(sigma->0) = -847.20806995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4906053E-02 (-0.1244808E-03)
number of electron 559.9999948 magnetization
augmentation part 41.6715691 magnetization
Broyden mixing:
rms(total) = 0.36887E-02 rms(broyden)= 0.36825E-02
rms(prec ) = 0.54301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7155
4.8380 2.7737 2.4849 1.0795 1.0795 1.0852 1.0852 0.9251 0.9251 0.8782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45891.57627199
-Hartree energ DENC = -77810.22809686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69857235
PAW double counting = 82529.42116499 -82132.84277588
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.56301414
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20911072 eV
energy without entropy = -847.22070657 energy(sigma->0) = -847.21297601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2169226E-02 (-0.3990887E-04)
number of electron 559.9999948 magnetization
augmentation part 41.6703188 magnetization
Broyden mixing:
rms(total) = 0.37124E-02 rms(broyden)= 0.37111E-02
rms(prec ) = 0.43684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7144
5.3372 2.8260 2.4707 1.0230 1.0230 1.2024 1.0236 1.0236 1.1178 0.9581
0.8536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45891.57627199
-Hartree energ DENC = -77814.26662875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70319151
PAW double counting = 82543.45888052 -82146.88442618
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5279.52733587
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21127995 eV
energy without entropy = -847.22287579 energy(sigma->0) = -847.21514523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1041759E-02 (-0.2065097E-04)
number of electron 559.9999948 magnetization
augmentation part 41.6705112 magnetization
Broyden mixing:
rms(total) = 0.25623E-02 rms(broyden)= 0.25606E-02
rms(prec ) = 0.30249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7251
5.6478 2.8256 2.4584 1.3350 1.3350 1.2568 1.0550 1.0550 0.8739 0.8739
0.9921 0.9921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45891.57627199
-Hartree energ DENC = -77815.33025037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69816922
PAW double counting = 82528.04473542 -82131.47094242
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.45907237
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21232171 eV
energy without entropy = -847.22391755 energy(sigma->0) = -847.21618699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.7148953E-03 (-0.2781697E-05)
number of electron 559.9999948 magnetization
augmentation part 41.6707637 magnetization
Broyden mixing:
rms(total) = 0.13612E-02 rms(broyden)= 0.13610E-02
rms(prec ) = 0.17310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8737
6.9104 3.2427 2.5449 2.4764 0.9669 0.9669 1.1721 1.1721 0.8681 1.0452
1.0452 0.9738 0.9738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45891.57627199
-Hartree energ DENC = -77816.00243426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69508851
PAW double counting = 82517.46861791 -82120.89563251
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.78371508
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21303661 eV
energy without entropy = -847.22463245 energy(sigma->0) = -847.21690189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.5629121E-03 (-0.4267005E-05)
number of electron 559.9999948 magnetization
augmentation part 41.6710985 magnetization
Broyden mixing:
rms(total) = 0.72720E-03 rms(broyden)= 0.72642E-03
rms(prec ) = 0.86962E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8568
7.0947 3.4095 2.6039 2.4842 1.2389 1.2389 0.9854 0.9854 1.0255 1.0255
0.8676 0.8676 1.0839 1.0839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45891.57627199
-Hartree energ DENC = -77816.72499288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69242530
PAW double counting = 82510.14252983 -82113.57036407
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.05823652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21359952 eV
energy without entropy = -847.22519536 energy(sigma->0) = -847.21746480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.8996405E-04 (-0.3108087E-05)
number of electron 559.9999948 magnetization
augmentation part 41.6708190 magnetization
Broyden mixing:
rms(total) = 0.66986E-03 rms(broyden)= 0.66873E-03
rms(prec ) = 0.74708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8136
7.3241 3.5272 2.7942 2.4786 1.2542 1.2542 0.9813 0.9813 1.1227 1.1227
0.9214 0.9214 0.9404 0.7898 0.7898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45891.57627199
-Hartree energ DENC = -77816.85043762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69516566
PAW double counting = 82511.88919444 -82115.31677056
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.93588023
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21368948 eV
energy without entropy = -847.22528533 energy(sigma->0) = -847.21755476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3471244E-04 (-0.3335105E-06)
number of electron 559.9999948 magnetization
augmentation part 41.6709669 magnetization
Broyden mixing:
rms(total) = 0.57965E-03 rms(broyden)= 0.57961E-03
rms(prec ) = 0.62940E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8194
7.3986 3.7348 2.8030 2.4490 1.6211 1.2392 1.2392 1.0511 1.0511 0.8656
0.9008 0.9008 0.9475 0.9475 0.9805 0.9805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45891.57627199
-Hartree energ DENC = -77816.89663250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69486591
PAW double counting = 82511.22816673 -82114.65467282
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.89049033
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21372419 eV
energy without entropy = -847.22532004 energy(sigma->0) = -847.21758948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2097142E-04 (-0.2109122E-06)
number of electron 559.9999948 magnetization
augmentation part 41.6710107 magnetization
Broyden mixing:
rms(total) = 0.26599E-03 rms(broyden)= 0.26588E-03
rms(prec ) = 0.30245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9004
7.8078 4.6707 2.9238 2.5005 2.2033 0.9853 0.9853 1.2358 1.2358 0.9734
0.9734 1.0190 1.0190 1.0265 1.0265 0.8599 0.8599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45891.57627199
-Hartree energ DENC = -77816.94053369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69541594
PAW double counting = 82513.48029536 -82116.90624148
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.84772012
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21374517 eV
energy without entropy = -847.22534101 energy(sigma->0) = -847.21761045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8942559E-05 (-0.1678930E-06)
number of electron 559.9999948 magnetization
augmentation part 41.6710107 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45891.57627199
-Hartree energ DENC = -77817.00596357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69615120
PAW double counting = 82513.95668004 -82117.38237383
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.78328677
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21375411 eV
energy without entropy = -847.22534995 energy(sigma->0) = -847.21761939
--------------------------------------------------------------------------------------------------------
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 -90.3113 2 -90.2994 3 -90.2496 4 -89.9466 5 -90.0655
6 -90.2167 7 -90.4273 8 -90.1758 9 -90.2384 10 -90.2217
11 -89.9173 12 -90.4443 13 -90.2034 14 -90.3776 15 -90.4604
16 -90.2805 17 -91.2000 18 -89.9630 19 -90.4034 20 -90.1882
21 -90.4786 22 -90.2430 23 -90.1690 24 -90.6645 25 -89.9403
26 -90.5905 27 -90.1814 28 -91.1977 29 -90.7892 30 -90.7181
31 -90.5201 32 -75.4312 33 -76.3239 34 -76.1490 35 -76.0042
36 -76.4467 37 -76.1245 38 -76.1399 39 -75.9521 40 -76.0562
41 -76.2419 42 -76.0638 43 -75.7009 44 -76.1970 45 -76.3182
46 -76.1976 47 -76.7628 48 -75.4608 49 -75.9673 50 -76.0988
51 -76.1935 52 -76.4107 53 -76.2017 54 -76.1569 55 -76.2242
56 -76.0428 57 -76.3601 58 -76.0427 59 -76.3617 60 -76.1159
61 -76.0677 62 -76.5141 63 -75.4633 64 -76.5213 65 -76.1311
66 -76.9489 67 -76.5023 68 -76.4344 69 -76.1136 70 -76.6095
71 -76.0662 72 -76.3767 73 -76.0514 74 -76.5545 75 -76.2749
76 -76.8052 77 -76.2916 78 -76.4083 79 -75.4904 80 -76.1132
81 -76.0843 82 -76.5170 83 -76.4829 84 -76.2475 85 -76.1573
86 -76.9601 87 -76.0409 88 -76.5369 89 -76.0330 90 -76.4952
91 -76.1777 92 -76.2973 93 -76.1878 94 -76.3471 95 -76.6247
96 -76.6111 97 -76.3035 98 -76.4025 99 -76.0663 100 -76.4463
101 -74.6927 102 -38.9190 103 -40.6554 104 -38.9544 105 -40.6031
106 -38.9367 107 -40.7079 108 -38.9656 109 -40.6849 110 -40.4998
111 -40.3245 112 -40.5699 113 -40.2913 114 -40.1777 115 -40.6832
116 -38.6257 117 -38.5616
E-fermi : -1.1972 XC(G=0): -6.1508 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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254 -3.2156 2.00000
255 -3.1965 2.00000
256 -3.1720 2.00000
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258 -3.1315 2.00000
259 -3.0996 2.00000
260 -3.0803 2.00000
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262 -3.0528 2.00000
263 -3.0299 2.00000
264 -3.0084 2.00000
265 -2.9981 2.00000
266 -2.9840 2.00000
267 -2.9666 2.00000
268 -2.9470 2.00000
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270 -2.8409 2.00000
271 -2.8059 2.00000
272 -2.7498 2.00000
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274 -2.6899 2.00000
275 -2.6543 2.00000
276 -2.5548 2.00000
277 -2.4965 2.00000
278 -2.4544 2.00000
279 -2.4187 2.00000
280 -1.3655 1.99992
281 2.5454 -0.00000
282 3.1399 -0.00000
283 3.6255 -0.00000
284 4.0162 -0.00000
285 4.3721 0.00000
286 4.4698 0.00000
287 4.5000 0.00000
288 4.5640 0.00000
289 4.6117 0.00000
290 4.8058 0.00000
291 4.8362 0.00000
292 5.0993 0.00000
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294 5.1933 0.00000
295 5.2399 0.00000
296 5.2890 0.00000
297 5.3620 0.00000
298 5.3776 0.00000
299 5.4466 0.00000
300 5.4823 0.00000
301 5.5892 0.00000
302 5.6337 0.00000
303 5.7069 0.00000
304 5.7108 0.00000
305 5.8489 0.00000
306 5.9085 0.00000
307 5.9875 0.00000
308 6.0300 0.00000
309 6.0842 0.00000
310 6.1152 0.00000
311 6.1890 0.00000
312 6.2228 0.00000
313 6.2504 0.00000
314 6.2622 0.00000
315 6.3371 0.00000
316 6.3484 0.00000
317 6.3622 0.00000
318 6.4099 0.00000
319 6.4496 0.00000
320 6.5118 0.00000
321 6.5462 0.00000
322 6.5580 0.00000
323 6.5771 0.00000
324 6.5885 0.00000
325 6.6311 0.00000
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327 6.6632 0.00000
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332 6.8401 0.00000
333 6.8510 0.00000
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335 6.8802 0.00000
336 6.9258 0.00000
337 6.9895 0.00000
338 6.9958 0.00000
339 7.0348 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
13.355 -7.077 0.200 0.018 0.073 -0.082 -0.008 -0.032
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0.073 -0.041 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57560.35949 57496.78259-69165.75441 -101.39896 440.35879 -167.01764
Hartree 67494.65223 67198.07755-56875.60531 -7.02384 465.32044 -109.31019
E(xc) -2610.86190 -2609.36699 -2610.96323 0.53957 -0.15276 -0.35369
Local ************************118138.23591 110.23169 -924.57176 246.64565
n-local -799.97709 -795.25737 -780.64013 -10.94411 -4.09153 -0.11152
augment 335.29764 332.14361 329.61375 1.13532 1.56318 1.89511
Kinetic 10530.58428 10478.94914 10439.09084 15.18227 23.56593 26.93137
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.8625945 -24.8084603 -42.4253942 7.7219329 1.9922693 -1.3209076
in kB -12.8653843 -17.8680861 -30.5565353 5.5616576 1.4349153 -0.9513727
external PRESSURE = -20.4300019 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.488E+01 0.111E+02 0.734E+02 -.441E+01 -.103E+02 -.733E+02 -.453E+00 -.751E+00 -.346E-01 -.188E-04 -.114E-03 -.251E-03
0.234E+01 0.783E+01 0.231E+03 -.250E+01 -.762E+01 -.231E+03 0.767E-01 -.258E+00 -.307E+00 -.212E-04 -.578E-04 0.167E-03
0.449E+02 0.564E+02 -.458E+03 -.449E+02 -.575E+02 0.458E+03 -.396E-01 0.104E+01 0.258E+00 0.147E-04 -.300E-03 0.402E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.919E-04 -.228E-04 0.166E-03
0.182E+02 0.317E-01 -.777E+02 -.154E+02 0.137E+01 0.783E+02 -.285E+01 -.864E+00 -.109E+01 -.936E-04 -.693E-04 -.480E-03
0.814E+01 0.283E+00 0.375E+03 -.797E+01 -.994E-01 -.375E+03 -.188E+00 -.170E+00 0.290E+00 -.721E-04 -.334E-04 0.375E-03
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.134E-04 -.175E-04 -.159E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.549E-05 -.614E-04 -.199E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.154E-04 0.917E-06 0.163E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.944E-05 0.743E-04 -.112E-03
-.352E+02 0.370E+02 -.270E+02 0.410E+02 -.398E+02 0.227E+02 -.586E+01 0.277E+01 0.431E+01 -.267E-04 -.402E-04 0.268E-04
0.456E+02 0.544E+02 -.972E+02 -.514E+02 -.590E+02 0.939E+02 0.582E+01 0.463E+01 0.329E+01 -.127E-04 -.114E-03 0.696E-04
0.466E+02 -.766E+02 -.146E+03 -.515E+02 0.833E+02 0.146E+03 0.492E+01 -.668E+01 0.444E+00 -.972E-04 -.857E-05 0.139E-03
-.258E+02 0.752E+02 -.164E+03 0.284E+02 -.829E+02 0.164E+03 -.257E+01 0.773E+01 -.582E+00 0.514E-04 -.603E-04 0.274E-03
0.323E+02 -.812E+00 -.203E+03 -.362E+02 -.190E+01 0.210E+03 0.395E+01 0.271E+01 -.675E+01 0.118E-05 0.539E-04 0.371E-03
-.877E+02 0.101E+02 -.165E+03 0.955E+02 -.110E+02 0.167E+03 -.790E+01 0.976E+00 -.233E+01 -.355E-04 0.747E-04 0.130E-03
-.554E+02 0.238E+02 -.122E+03 0.628E+02 -.278E+02 0.123E+03 -.724E+01 0.398E+01 -.498E+00 -.169E-03 0.883E-04 0.124E-03
0.342E+02 -.242E+02 -.562E+02 -.357E+02 0.243E+02 0.493E+02 0.165E+01 -.197E+00 0.760E+01 -.624E-04 0.661E-04 0.285E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.189E+02 0.102E+03 0.298E-12 0.469E-12 -.313E-12 0.138E+03 0.189E+02 -.102E+03 -.697E-03 0.948E-03 0.251E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.017281 0.086119 0.063150
3.65212 1.18156 7.18930 -0.085042 -0.053472 -0.085867
2.94347 0.85218 14.25275 -0.020632 0.007683 -0.028458
0.98910 3.84707 3.50002 -0.006898 -0.017581 -0.037528
0.92085 3.69558 10.83033 -0.016169 0.537161 -0.550147
3.43530 3.58730 5.34971 -0.010897 0.012842 -0.088345
3.37418 3.35284 12.55856 -0.004943 0.033369 0.046594
1.26609 6.12413 8.94221 -0.111821 -0.227293 0.231734
3.70954 6.05660 7.17783 -0.032228 0.002535 0.033204
3.23428 5.73414 14.49194 -0.030784 0.006589 -0.116254
1.11662 8.70475 3.42756 0.001001 -0.009503 -0.045466
0.87078 8.50959 10.85368 0.420651 -0.236826 -0.018901
3.51474 8.46827 5.34655 -0.020401 -0.031821 -0.097463
3.38988 8.16283 12.63613 -0.006564 -0.054644 0.040103
6.09869 1.66134 9.05363 0.035011 -0.040622 -0.233527
8.48284 0.93746 7.21389 0.067135 -0.037133 -0.120316
7.93910 1.18187 14.44807 0.022611 -0.003637 -0.019939
5.82459 3.56938 3.47336 0.043827 -0.007524 -0.018329
5.85726 4.11193 10.79327 -0.255042 0.860798 -0.190454
8.26296 3.36034 5.36980 0.008910 0.068094 -0.092773
8.18762 3.43830 12.55411 0.000326 -0.001362 -0.008899
6.17059 6.58832 9.01652 -0.060021 -0.082486 0.101586
8.54518 5.86533 7.14066 0.073030 0.015070 0.010709
7.97083 6.37968 15.21868 0.007267 -0.026201 -0.048832
5.89578 8.44666 3.45139 0.049356 -0.009104 -0.001716
5.76001 8.98597 10.84576 0.402041 -0.649685 0.561102
8.36136 8.25931 5.29831 0.010758 0.003517 -0.111984
8.21702 8.33520 12.75427 -0.000993 -0.000103 -0.028460
9.40694 3.75893 15.25751 0.034437 -0.020845 0.004999
5.29576 2.10151 15.16663 -0.018081 0.019362 -0.028426
5.51218 5.01186 16.23935 0.165766 0.016815 0.038246
0.70693 0.14143 2.41478 -0.017054 -0.015281 0.023219
0.80354 0.27316 10.26625 -0.104916 -0.017316 -0.013602
2.94701 2.33916 6.28181 0.005195 0.006432 0.038245
2.89968 1.80852 12.92331 -0.020969 -0.023918 0.000305
1.51405 2.61122 2.51433 0.000422 0.037804 0.012448
1.53129 2.68814 9.71572 -0.028899 -0.172398 -0.064569
4.08418 4.76374 6.26957 0.020919 -0.068013 -0.004700
3.51891 4.23869 13.93319 -0.019046 -0.012183 -0.046420
4.54227 3.00340 4.30632 0.031722 -0.020699 0.013286
4.37915 3.64663 11.25426 -0.475985 -0.666567 1.136215
2.17960 4.23687 4.54798 -0.037202 0.019716 0.022306
1.95179 3.96787 12.01994 -0.016198 0.001733 -0.028201
2.61443 0.67776 8.34077 0.025098 -0.005416 -0.011105
1.47743 0.66582 14.93773 -0.005222 -0.006577 -0.007371
0.14594 1.40314 7.86828 -0.034445 0.025688 -0.018161
8.74050 2.23483 15.43150 0.000694 0.005770 0.003310
0.50429 5.06347 2.56386 -0.008844 -0.017911 0.024675
0.70026 5.12930 10.09721 -0.298351 0.176484 -0.493244
3.01379 7.22496 6.27768 -0.012808 0.050114 -0.006378
3.73905 6.70893 13.27183 -0.021188 0.040636 -0.019795
1.62502 7.42434 2.49227 0.003107 0.007174 0.025197
1.41301 7.57706 9.64875 -0.044214 0.133292 0.017589
4.11910 9.66193 6.27926 0.020790 -0.022601 0.027692
3.68192 9.21032 13.84496 -0.003155 0.016319 -0.002327
4.65353 7.88023 4.34164 0.014612 0.004408 0.033660
4.29534 8.47306 11.32413 0.152593 -0.073749 0.012053
2.28489 9.10392 4.49575 -0.011339 0.025686 0.036488
1.83985 8.38066 12.16603 -0.002656 -0.025568 -0.007313
2.70938 5.61923 8.39061 0.069254 0.018726 -0.070185
0.28934 6.25201 7.65414 -0.017208 0.064372 -0.081642
8.93859 5.20172 15.92874 -0.028759 0.027856 0.004068
5.44646 9.61874 2.44216 0.012208 -0.011104 0.015437
5.61774 0.77526 10.33697 0.065943 -0.057105 0.257850
7.97477 1.89250 6.00260 -0.025772 0.022868 0.043294
7.66090 1.95913 13.02960 0.003279 0.005650 0.011189
6.34807 2.30089 2.53032 -0.009630 0.026569 0.008079
6.42912 3.15709 9.60395 0.085321 -0.053426 0.203796
8.57548 4.32833 6.63677 -0.011010 -0.087343 -0.030922
9.02664 4.16117 13.72161 0.025030 0.003891 0.008538
9.51132 3.20221 4.34874 0.051567 -0.032655 0.005525
9.23204 3.17467 11.40587 1.101429 -0.330173 -1.738018
6.98899 3.94268 4.55149 -0.044024 0.012772 0.016391
6.89365 4.23929 12.04712 -0.002380 0.005708 -0.000793
7.40348 0.94330 8.42361 -0.098512 0.025705 0.087121
6.50683 0.95767 15.23058 -0.015637 -0.011734 -0.007439
4.96210 1.80524 7.91040 0.078056 0.018213 0.096875
3.83153 1.48192 15.49103 0.041587 0.035003 -0.000254
5.40975 4.75821 2.47045 -0.008095 -0.002754 -0.006750
5.73783 5.63544 10.25661 -0.196868 0.060435 -0.330656
8.05979 6.77225 5.88408 -0.032686 0.040249 0.009211
8.22991 6.99167 13.69819 0.014382 -0.026398 0.052324
6.38818 7.16377 2.51243 0.008840 0.018278 0.015307
6.32809 8.08806 9.62085 -0.015624 0.128936 -0.045124
8.67768 9.19784 6.59030 0.012369 -0.020470 0.023801
8.64972 9.53128 13.90592 0.012624 0.012670 0.000436
9.60864 8.12604 4.27782 0.059782 -0.026650 0.024874
9.13650 8.06737 11.37972 -0.654344 0.476663 1.597941
7.09137 8.85605 4.48321 -0.050432 0.036931 0.004457
6.76804 8.82146 12.15874 0.013989 -0.002776 0.009263
7.57319 6.05444 8.42243 -0.025425 -0.005299 0.000412
6.51737 5.64889 15.11793 -0.025874 -0.024400 -0.019824
5.07830 6.63346 7.82361 0.012499 0.022669 -0.041520
4.07444 5.71877 15.91930 -0.034976 0.022715 0.024378
5.57254 3.37288 16.13141 0.012187 -0.004566 -0.048694
5.24989 2.53586 13.56921 0.008160 -0.054367 -0.000683
8.05793 7.55713 16.35122 -0.007329 -0.014074 0.003850
1.18367 3.57473 15.79571 -0.002648 -0.010925 -0.008338
1.72767 6.26996 14.81533 -0.009138 -0.000232 0.036155
5.93702 5.38397 17.78257 -0.108775 0.062073 -0.130841
3.54591 6.75879 18.72981 -0.324784 0.127381 -0.604379
1.01464 1.08523 2.51103 0.002799 -0.016195 -0.013839
1.95568 2.89529 1.69761 0.007081 -0.015299 -0.005728
0.94436 5.95778 2.56480 0.010506 0.012280 -0.012340
2.05618 7.67303 1.65822 -0.000198 -0.016273 0.000532
5.78160 0.81113 2.52924 0.002013 -0.015236 -0.028024
6.72430 2.56641 1.67514 0.000013 -0.011958 0.003425
5.78424 5.68039 2.53562 0.012757 0.019843 -0.011233
6.77779 7.41649 1.65929 0.003702 -0.018525 0.004214
6.00208 2.17630 13.04577 -0.009996 -0.001050 -0.015364
0.79136 0.11013 14.51815 -0.001294 0.001238 0.001269
7.47265 8.32796 16.26818 -0.002472 -0.009748 -0.002956
1.47071 2.64044 15.85142 0.001036 0.009666 -0.000371
1.28355 5.93471 15.61482 0.066271 0.001309 0.038775
6.86928 5.25660 18.02796 -0.065092 0.032147 0.035686
4.39741 6.28682 18.76360 0.127099 -0.030079 0.022479
3.35774 6.77203 17.75816 0.115651 -0.005174 0.726123
-----------------------------------------------------------------------------------
total drift: 0.105566 0.029238 0.012300
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2137541085 eV
energy without entropy= -847.2253499521 energy(sigma->0) = -847.21761939
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.149
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.969 0.491 2.084
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.621 0.980 0.511 2.113
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.468 2.029
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.942
29 0.624 0.959 0.477 2.060
30 0.627 0.973 0.490 2.091
31 0.624 0.969 0.489 2.082
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 2.999 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.987 0.006 4.227
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.245
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 1.237 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.984 0.006 4.230
93 1.231 3.007 0.005 4.242
94 1.238 2.972 0.006 4.217
95 1.233 2.989 0.005 4.226
96 1.244 2.985 0.010 4.239
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.214
99 1.243 2.961 0.011 4.215
100 1.240 2.962 0.010 4.212
101 1.250 2.926 0.015 4.192
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 0.158
116 0.156 0.006 0.000 0.162
117 0.152 0.005 0.000 0.158
--------------------------------------------------
tot 108.13 239.30 16.12 363.54
total amount of memory used by VASP MPI-rank0 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1078.752
User time (sec): 890.085
System time (sec): 188.667
Elapsed time (sec): 1080.827
Maximum memory used (kb): 941444.
Average memory used (kb): N/A
Minor page faults: 299010
Major page faults: 0
Voluntary context switches: 23144