./iterations/neb0_image01_iter42_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 09:40:57
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.588 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- 51 1.62 55 1.63 57 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 1.67 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.216 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.566 0.515 0.693- 94 1.63 92 1.63 100 1.64 95 1.65
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.298 0.186 0.552- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.595- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.068 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.383 0.688 0.566- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.861 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 0.099 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.152 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.844 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.978 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.67
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.669 0.580 0.646- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.680- 31 1.63 10 1.66
95 0.571 0.346 0.689- 30 1.62 31 1.65
96 0.539 0.261 0.579- 110 0.98 30 1.65
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.177 0.643 0.632- 114 0.97 10 1.63
100 0.610 0.552 0.759- 115 0.97 31 1.64
101 0.364 0.694 0.799- 117 0.97 116 0.97
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.616 0.223 0.557- 96 0.98
111 0.081 0.011 0.620- 45 0.98
112 0.767 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.131 0.609 0.666- 99 0.97
115 0.706 0.539 0.770- 100 0.97
116 0.450 0.645 0.801- 101 0.97
117 0.344 0.696 0.758- 101 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.302123830 0.087443890 0.608397560
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346190800 0.344251410 0.536179540
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332026380 0.588248320 0.618522720
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347684020 0.837643350 0.539425390
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814673310 0.121245600 0.616727940
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840187740 0.352680510 0.535869080
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817896130 0.654770560 0.649578950
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843160730 0.855402090 0.544355140
0.965403510 0.385613480 0.651264990
0.543296320 0.215886030 0.647437720
0.565598760 0.514594560 0.693407670
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297734700 0.185585870 0.551667500
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.361082360 0.434897150 0.594755500
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200232640 0.407138610 0.513050130
0.268303470 0.069554680 0.356021960
0.151741710 0.068248250 0.637676820
0.014977020 0.143995640 0.335854020
0.897055280 0.229292650 0.658651780
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.383090220 0.688430650 0.566414920
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377883760 0.945168670 0.590970220
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188745250 0.860669490 0.519365800
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916975010 0.533832250 0.679916760
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786125220 0.200920240 0.556154000
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926166090 0.427017860 0.585741680
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707435320 0.435007390 0.514229630
0.759774050 0.096805540 0.359557990
0.667719330 0.098561310 0.650203530
0.509230030 0.185260820 0.337651730
0.393285810 0.152021680 0.661329760
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.844142260 0.717416670 0.584728530
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887511970 0.978052250 0.593603050
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694529640 0.905255530 0.518996570
0.777189760 0.621330640 0.359507640
0.668635120 0.580144880 0.645655070
0.521155360 0.680751250 0.333947090
0.418370580 0.586993330 0.679779640
0.571330280 0.346128510 0.688679220
0.538899900 0.260640510 0.579344540
0.826982020 0.775742490 0.697986070
0.121349090 0.366903930 0.674282370
0.177232710 0.642907230 0.632139180
0.609559030 0.551594430 0.759319510
0.363737660 0.693593150 0.798788890
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
0.615777670 0.223435210 0.556991270
0.081394340 0.011281040 0.619714790
0.766747560 0.854769980 0.694383080
0.150850800 0.271113330 0.676627590
0.130966680 0.609214730 0.666218830
0.705632260 0.539117220 0.769549320
0.450451280 0.645312090 0.800992670
0.343769670 0.695545670 0.758310340
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
0.30212383 0.08744389 0.60839756
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34619080 0.34425141 0.53617954
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33202638 0.58824832 0.61852272
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34768402 0.83764335 0.53942539
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81467331 0.12124560 0.61672794
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84018774 0.35268051 0.53586908
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81789613 0.65477056 0.64957895
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84316073 0.85540209 0.54435514
0.96540351 0.38561348 0.65126499
0.54329632 0.21588603 0.64743772
0.56559876 0.51459456 0.69340767
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29773470 0.18558587 0.55166750
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36108236 0.43489715 0.59475550
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20023264 0.40713861 0.51305013
0.26830347 0.06955468 0.35602196
0.15174171 0.06824825 0.63767682
0.01497702 0.14399564 0.33585402
0.89705528 0.22929265 0.65865178
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38309022 0.68843065 0.56641492
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37788376 0.94516867 0.59097022
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18874525 0.86066949 0.51936580
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91697501 0.53383225 0.67991676
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78612522 0.20092024 0.55615400
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92616609 0.42701786 0.58574168
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70743532 0.43500739 0.51422963
0.75977405 0.09680554 0.35955799
0.66771933 0.09856131 0.65020353
0.50923003 0.18526082 0.33765173
0.39328581 0.15202168 0.66132976
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84414226 0.71741667 0.58472853
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88751197 0.97805225 0.59360305
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69452964 0.90525553 0.51899657
0.77718976 0.62133064 0.35950764
0.66863512 0.58014488 0.64565507
0.52115536 0.68075125 0.33394709
0.41837058 0.58699333 0.67977964
0.57133028 0.34612851 0.68867922
0.53889990 0.26064051 0.57934454
0.82698202 0.77574249 0.69798607
0.12134909 0.36690393 0.67428237
0.17723271 0.64290723 0.63213918
0.60955903 0.55159443 0.75931951
0.36373766 0.69359315 0.79878889
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
0.61577767 0.22343521 0.55699127
0.08139434 0.01128104 0.61971479
0.76674756 0.85476998 0.69438308
0.15085080 0.27111333 0.67662759
0.13096668 0.60921473 0.66621883
0.70563226 0.53911722 0.76954932
0.45045128 0.64531209 0.80099267
0.34376967 0.69554567 0.75831034
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94399128 0.85208125 14.25334335
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37339394 3.35449590 12.56144269
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23537130 5.73207987 14.49055236
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38794435 8.16226485 12.63748542
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93843743 1.18145592 14.44850483
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18705820 3.43663175 12.55416933
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96984162 6.38029386 15.21812778
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21602796 8.33531169 12.75297803
9.40720073 3.75754115 15.25762778
5.29405320 2.10366256 15.16796372
5.51137531 5.01437406 16.24493300
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90122219 1.80840810 12.92428966
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51850206 4.23777700 13.93374153
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95113092 3.96728890 12.01957427
2.61443487 0.67776306 8.34076855
1.47861978 0.66503279 14.93928848
0.14594088 1.40313959 7.86828051
8.74119371 2.23430096 15.43068313
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.73295369 6.70828855 13.26978749
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68222028 9.21002597 13.84506120
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83919411 8.38663892 12.16753577
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93529793 5.20183227 15.92887228
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66025570 1.95783111 13.02939794
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02485875 4.16099867 13.72256864
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89347614 4.23885121 12.04720722
7.40348147 0.94330416 8.42360953
6.50647082 0.96041294 15.23276024
4.96210037 1.80524071 7.91039668
3.83230278 1.48134790 15.49342199
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.22559231 6.99073761 13.69883289
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64820064 9.53045410 13.90674230
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76771906 8.82109957 12.15888556
7.57318572 6.05444458 8.42242995
6.51539457 5.65311736 15.12620037
5.07830460 6.63345802 7.82360556
4.07673681 5.71985085 15.92565988
5.56722507 3.37278696 16.13415639
5.25121307 2.53976453 13.57269849
8.05837744 7.55908306 16.35219429
1.18246436 3.57522930 15.79687159
1.72701224 6.26469378 14.80955442
5.93973825 5.37491264 17.78909450
3.54437616 6.75859360 18.71377050
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
6.00033467 2.17722419 13.04901324
0.79313250 0.10992606 14.51847979
7.47143358 8.32915221 16.26778460
1.46993847 2.64181504 15.85181466
1.27618124 5.93638328 15.60796156
6.87590654 5.25333071 18.02875521
4.38934142 6.28812750 18.76539996
3.34980167 6.77761958 17.76545199
--------------------------------------------------------------------------------------------------------
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 426147. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12081. 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) : 0.4231765E+04 (-0.2386403E+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 = 45875.70131972
-Hartree energ DENC = -75980.47172144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82754443
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00809620
eigenvalues EBANDS = -1936.34381042
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.76515250 eV
energy without entropy = 4231.77324870 energy(sigma->0) = 4231.76785123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662500E+04 (-0.4559479E+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 = 45875.70131972
-Hartree energ DENC = -75980.47172144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82754443
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01906492
eigenvalues EBANDS = -6598.87117102
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.73504697 eV
energy without entropy = -430.75411190 energy(sigma->0) = -430.74140195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5127918E+03 (-0.5105830E+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 = 45875.70131972
-Hartree energ DENC = -75980.47172144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82754443
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01398668
eigenvalues EBANDS = -7111.65786068
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.52681488 eV
energy without entropy = -943.54080156 energy(sigma->0) = -943.53147711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220910E+02 (-0.1216360E+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 = 45875.70131972
-Hartree energ DENC = -75980.47172144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82754443
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01375847
eigenvalues EBANDS = -7123.86672849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.73591089 eV
energy without entropy = -955.74966937 energy(sigma->0) = -955.74049705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4015190E+00 (-0.4009788E+00)
number of electron 559.9999885 magnetization
augmentation part 51.8915415 magnetization
Broyden mixing:
rms(total) = 0.81254E+01 rms(broyden)= 0.81198E+01
rms(prec ) = 0.84371E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.70131972
-Hartree energ DENC = -75980.47172144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82754443
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01368805
eigenvalues EBANDS = -7124.26817711
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.13742993 eV
energy without entropy = -956.15111799 energy(sigma->0) = -956.14199262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081054E+03 (-0.4711362E+02)
number of electron 559.9999910 magnetization
augmentation part 42.2466853 magnetization
Broyden mixing:
rms(total) = 0.37637E+01 rms(broyden)= 0.37614E+01
rms(prec ) = 0.37964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.70131972
-Hartree energ DENC = -77285.81334137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.82111216
PAW double counting = 45914.63463070 -45518.00829391
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5771.09624358
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.03204947 eV
energy without entropy = -848.04364529 energy(sigma->0) = -848.03591474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4672161E+00 (-0.1440058E+01)
number of electron 559.9999911 magnetization
augmentation part 41.5674338 magnetization
Broyden mixing:
rms(total) = 0.14625E+01 rms(broyden)= 0.14623E+01
rms(prec ) = 0.14905E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
1.2791 1.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.70131972
-Hartree energ DENC = -77493.81689799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.98220079
PAW double counting = 65574.79107590 -65177.83519401
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5574.11610463
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.56483339 eV
energy without entropy = -847.57642922 energy(sigma->0) = -847.56869866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3357560E+00 (-0.9582279E-01)
number of electron 559.9999911 magnetization
augmentation part 41.7809820 magnetization
Broyden mixing:
rms(total) = 0.59262E+00 rms(broyden)= 0.59261E+00
rms(prec ) = 0.60989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
1.0864 1.0864 2.5000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.70131972
-Hartree energ DENC = -77590.71134453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.96311465
PAW double counting = 75632.70815909 -75235.80669995
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.81239319
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22907737 eV
energy without entropy = -847.24067321 energy(sigma->0) = -847.23294265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4484799E-01 (-0.4093005E-01)
number of electron 559.9999911 magnetization
augmentation part 41.7062728 magnetization
Broyden mixing:
rms(total) = 0.85586E-01 rms(broyden)= 0.85542E-01
rms(prec ) = 0.96100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
2.5218 1.0380 1.0380 1.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.70131972
-Hartree energ DENC = -77714.57527602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.87527112
PAW double counting = 83467.68660962 -83071.35991778
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5362.24100287
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18422938 eV
energy without entropy = -847.19582522 energy(sigma->0) = -847.18809466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6613270E-02 (-0.7140794E-02)
number of electron 559.9999911 magnetization
augmentation part 41.6628036 magnetization
Broyden mixing:
rms(total) = 0.58883E-01 rms(broyden)= 0.58854E-01
rms(prec ) = 0.67066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
2.5550 1.6675 1.0269 1.0269 0.6517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.70131972
-Hartree energ DENC = -77737.88522635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43585963
PAW double counting = 83029.77188678 -82633.40928449
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5339.53416477
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19084265 eV
energy without entropy = -847.20243849 energy(sigma->0) = -847.19470793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1287783E-03 (-0.6511869E-03)
number of electron 559.9999911 magnetization
augmentation part 41.6765250 magnetization
Broyden mixing:
rms(total) = 0.33413E-01 rms(broyden)= 0.33410E-01
rms(prec ) = 0.42220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
2.5044 2.2497 1.0327 1.0327 1.0183 1.0183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.70131972
-Hartree energ DENC = -77748.38261752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53582092
PAW double counting = 82819.79795664 -82423.35442710
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5329.21753336
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19071387 eV
energy without entropy = -847.20230971 energy(sigma->0) = -847.19457915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1493639E-02 (-0.7083294E-03)
number of electron 559.9999911 magnetization
augmentation part 41.6770152 magnetization
Broyden mixing:
rms(total) = 0.11762E-01 rms(broyden)= 0.11749E-01
rms(prec ) = 0.20776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
2.9456 2.5209 1.1464 1.1464 0.9022 0.9264 0.9264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.70131972
-Hartree energ DENC = -77765.28092536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67597593
PAW double counting = 82498.64099628 -82102.13145879
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5312.52688213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19220751 eV
energy without entropy = -847.20380335 energy(sigma->0) = -847.19607279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3371802E-02 (-0.4283115E-03)
number of electron 559.9999911 magnetization
augmentation part 41.6822931 magnetization
Broyden mixing:
rms(total) = 0.13459E-01 rms(broyden)= 0.13453E-01
rms(prec ) = 0.17601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
3.1220 2.5411 1.1450 1.1450 1.1430 1.1430 0.8869 0.8869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.70131972
-Hartree energ DENC = -77777.61697192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74428394
PAW double counting = 82401.28659632 -82004.72886074
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5300.31071347
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19557931 eV
energy without entropy = -847.20717515 energy(sigma->0) = -847.19944459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3936987E-02 (-0.2810862E-03)
number of electron 559.9999911 magnetization
augmentation part 41.6816117 magnetization
Broyden mixing:
rms(total) = 0.94251E-02 rms(broyden)= 0.94169E-02
rms(prec ) = 0.12315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5951
3.4947 2.4494 2.1957 1.1255 1.1255 0.9079 1.0279 1.0145 1.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.70131972
-Hartree energ DENC = -77784.81573766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77094891
PAW double counting = 82448.54851056 -82051.98996686
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5293.14335780
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19951630 eV
energy without entropy = -847.21111214 energy(sigma->0) = -847.20338158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4809422E-02 (-0.1174251E-03)
number of electron 559.9999911 magnetization
augmentation part 41.6797397 magnetization
Broyden mixing:
rms(total) = 0.34849E-02 rms(broyden)= 0.34788E-02
rms(prec ) = 0.53612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7088
4.7981 2.7693 2.4886 1.0796 1.0796 1.0821 1.0821 0.9140 0.9140 0.8808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.70131972
-Hartree energ DENC = -77793.29456997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80437701
PAW double counting = 82546.49702821 -82149.94561212
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5284.69563540
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20432572 eV
energy without entropy = -847.21592156 energy(sigma->0) = -847.20819100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2296202E-02 (-0.4292016E-04)
number of electron 559.9999911 magnetization
augmentation part 41.6783362 magnetization
Broyden mixing:
rms(total) = 0.36568E-02 rms(broyden)= 0.36553E-02
rms(prec ) = 0.43288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7110
5.3297 2.8213 2.4727 1.0164 1.0164 1.0209 1.0209 1.1699 1.1262 0.9669
0.8593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.70131972
-Hartree energ DENC = -77797.52599466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81023200
PAW double counting = 82564.50168063 -82167.95480105
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5280.46782540
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20662192 eV
energy without entropy = -847.21821776 energy(sigma->0) = -847.21048720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1067960E-02 (-0.1847488E-04)
number of electron 559.9999911 magnetization
augmentation part 41.6784211 magnetization
Broyden mixing:
rms(total) = 0.24254E-02 rms(broyden)= 0.24238E-02
rms(prec ) = 0.28994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7266
5.6458 2.8200 2.4599 1.3365 1.3365 1.2735 1.0543 1.0543 0.8738 0.8738
0.9956 0.9956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.70131972
-Hartree energ DENC = -77798.65421735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80558105
PAW double counting = 82548.87552131 -82152.32943716
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5279.33522428
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20768988 eV
energy without entropy = -847.21928572 energy(sigma->0) = -847.21155516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.7232386E-03 (-0.2810798E-05)
number of electron 559.9999911 magnetization
augmentation part 41.6787026 magnetization
Broyden mixing:
rms(total) = 0.13291E-02 rms(broyden)= 0.13288E-02
rms(prec ) = 0.16990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8694
6.8899 3.2204 2.5338 2.4710 0.9683 0.9683 1.1800 1.1800 0.8701 1.0359
1.0359 0.9740 0.9740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.70131972
-Hartree energ DENC = -77799.32525088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80196016
PAW double counting = 82538.26577200 -82141.72030992
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.66067104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20841312 eV
energy without entropy = -847.22000896 energy(sigma->0) = -847.21227840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5454236E-03 (-0.3778891E-05)
number of electron 559.9999911 magnetization
augmentation part 41.6790515 magnetization
Broyden mixing:
rms(total) = 0.72799E-03 rms(broyden)= 0.72736E-03
rms(prec ) = 0.87674E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8577
7.0705 3.4004 2.6161 2.4773 1.2404 1.2404 0.9912 0.9912 1.0282 1.0282
0.8755 0.8755 1.0864 1.0864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.70131972
-Hartree energ DENC = -77800.02354125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79926807
PAW double counting = 82531.40400362 -82134.85934553
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.95943001
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20895854 eV
energy without entropy = -847.22055439 energy(sigma->0) = -847.21282382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.9676471E-04 (-0.3122512E-05)
number of electron 559.9999911 magnetization
augmentation part 41.6787928 magnetization
Broyden mixing:
rms(total) = 0.65182E-03 rms(broyden)= 0.65066E-03
rms(prec ) = 0.72823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8212
7.3459 3.5448 2.8087 2.4770 1.2654 1.2654 0.9867 0.9867 1.1236 1.1236
0.9048 0.9048 0.9667 0.8067 0.8067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.70131972
-Hartree energ DENC = -77800.16385011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80216867
PAW double counting = 82532.72092273 -82136.17617129
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.82221186
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20905531 eV
energy without entropy = -847.22065115 energy(sigma->0) = -847.21292059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3534590E-04 (-0.3376156E-06)
number of electron 559.9999911 magnetization
augmentation part 41.6789258 magnetization
Broyden mixing:
rms(total) = 0.58022E-03 rms(broyden)= 0.58018E-03
rms(prec ) = 0.62745E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8307
7.4222 3.7760 2.8227 2.4557 1.6777 1.2543 1.2543 1.0579 1.0579 0.8581
0.8905 0.8905 0.9631 0.9631 0.9735 0.9735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.70131972
-Hartree energ DENC = -77800.21965697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80197910
PAW double counting = 82532.05960904 -82135.51379788
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.76731049
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20909065 eV
energy without entropy = -847.22068650 energy(sigma->0) = -847.21295593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1980494E-04 (-0.2067657E-06)
number of electron 559.9999911 magnetization
augmentation part 41.6789541 magnetization
Broyden mixing:
rms(total) = 0.26997E-03 rms(broyden)= 0.26986E-03
rms(prec ) = 0.30354E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9075
7.8619 4.6904 2.9357 2.4982 2.2264 0.9944 0.9944 1.2446 1.2446 1.0310
1.0310 1.0080 1.0080 0.8661 0.8661 0.9637 0.9637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.70131972
-Hartree energ DENC = -77800.26491589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80255505
PAW double counting = 82534.28539711 -82137.73900779
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.72322548
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20911046 eV
energy without entropy = -847.22070630 energy(sigma->0) = -847.21297574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.7504881E-05 (-0.1606358E-06)
number of electron 559.9999911 magnetization
augmentation part 41.6789541 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45875.70131972
-Hartree energ DENC = -77800.32215995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80314381
PAW double counting = 82534.82300085 -82138.27635886
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.66683037
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20911796 eV
energy without entropy = -847.22071381 energy(sigma->0) = -847.21298324
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -90.3120 2 -90.3003 3 -90.2521 4 -89.9482 5 -90.0682
6 -90.2181 7 -90.4380 8 -90.1804 9 -90.2403 10 -90.2465
11 -89.9190 12 -90.4514 13 -90.2050 14 -90.3833 15 -90.4604
16 -90.2818 17 -91.1947 18 -89.9645 19 -90.4001 20 -90.1898
21 -90.4788 22 -90.2442 23 -90.1712 24 -90.6504 25 -89.9419
26 -90.5898 27 -90.1831 28 -91.2043 29 -90.7881 30 -90.6940
31 -90.4925 32 -75.4328 33 -76.3242 34 -76.1503 35 -76.0108
36 -76.4482 37 -76.1251 38 -76.1415 39 -75.9910 40 -76.0577
41 -76.2345 42 -76.0654 43 -75.7111 44 -76.1979 45 -76.3212
46 -76.1986 47 -76.7616 48 -75.4624 49 -75.9713 50 -76.1007
51 -76.2187 52 -76.4125 53 -76.2105 54 -76.1582 55 -76.2263
56 -76.0445 57 -76.3507 58 -76.0444 59 -76.3682 60 -76.1188
61 -76.0710 62 -76.5020 63 -75.4649 64 -76.5208 65 -76.1325
66 -76.9477 67 -76.5037 68 -76.4335 69 -76.1154 70 -76.6057
71 -76.0678 72 -76.3781 73 -76.0530 74 -76.5521 75 -76.2758
76 -76.7881 77 -76.2921 78 -76.3998 79 -75.4920 80 -76.1136
81 -76.0863 82 -76.5185 83 -76.4845 84 -76.2485 85 -76.1590
86 -76.9561 87 -76.0426 88 -76.5480 89 -76.0346 90 -76.5023
91 -76.1796 92 -76.2901 93 -76.1893 94 -76.3315 95 -76.5921
96 -76.6139 97 -76.2798 98 -76.4113 99 -76.0696 100 -76.4214
101 -74.7044 102 -38.9205 103 -40.6570 104 -38.9560 105 -40.6050
106 -38.9382 107 -40.7092 108 -38.9672 109 -40.6865 110 -40.5157
111 -40.3293 112 -40.5427 113 -40.3076 114 -40.1815 115 -40.6445
116 -38.7124 117 -38.8270
E-fermi : -1.2272 XC(G=0): -6.1502 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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254 -3.2096 2.00000
255 -3.1977 2.00000
256 -3.1670 2.00000
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258 -3.1324 2.00000
259 -3.1008 2.00000
260 -3.0795 2.00000
261 -3.0782 2.00000
262 -3.0540 2.00000
263 -3.0321 2.00000
264 -3.0091 2.00000
265 -2.9972 2.00000
266 -2.9844 2.00000
267 -2.9685 2.00000
268 -2.9492 2.00000
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270 -2.8427 2.00000
271 -2.8090 2.00000
272 -2.7583 2.00000
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274 -2.6921 2.00000
275 -2.6572 2.00000
276 -2.5564 2.00000
277 -2.4981 2.00000
278 -2.4616 2.00000
279 -2.4203 2.00000
280 -1.3956 1.99994
281 2.5487 -0.00000
282 3.1388 -0.00000
283 3.6267 -0.00000
284 4.0208 -0.00000
285 4.3730 0.00000
286 4.4684 0.00000
287 4.4989 0.00000
288 4.5703 0.00000
289 4.6113 0.00000
290 4.8082 0.00000
291 4.8392 0.00000
292 5.1070 0.00000
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294 5.1931 0.00000
295 5.2383 0.00000
296 5.2899 0.00000
297 5.3617 0.00000
298 5.3799 0.00000
299 5.4505 0.00000
300 5.4867 0.00000
301 5.5902 0.00000
302 5.6351 0.00000
303 5.7134 0.00000
304 5.7145 0.00000
305 5.8503 0.00000
306 5.9084 0.00000
307 5.9842 0.00000
308 6.0322 0.00000
309 6.0843 0.00000
310 6.1183 0.00000
311 6.1900 0.00000
312 6.2219 0.00000
313 6.2522 0.00000
314 6.2625 0.00000
315 6.3365 0.00000
316 6.3497 0.00000
317 6.3637 0.00000
318 6.4099 0.00000
319 6.4507 0.00000
320 6.5139 0.00000
321 6.5471 0.00000
322 6.5615 0.00000
323 6.5786 0.00000
324 6.5906 0.00000
325 6.6303 0.00000
326 6.6522 0.00000
327 6.6625 0.00000
328 6.7439 0.00000
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330 6.8015 0.00000
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332 6.8411 0.00000
333 6.8499 0.00000
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335 6.8837 0.00000
336 6.9239 0.00000
337 6.9880 0.00000
338 6.9965 0.00000
339 7.0388 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9593 2.00000
3 -21.8042 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.413 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.073 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57538.69760 57476.73773-69139.92255 -101.46274 438.35190 -164.12780
Hartree 67473.38859 67178.67891-56851.62485 -7.09217 465.06479 -108.31709
E(xc) -2610.98310 -2609.48572 -2611.07888 0.54137 -0.15734 -0.34479
Local ************************118089.17756 110.27039 -922.57551 243.37909
n-local -800.18950 -795.48838 -781.06630 -10.90016 -4.15754 -0.15086
augment 335.34409 332.20306 329.64364 1.13154 1.58294 1.86497
Kinetic 10531.08197 10479.59917 10439.64896 15.11272 23.90494 26.46090
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5038961 -24.6386830 -41.6252108 7.6009535 2.0141813 -1.2355873
in kB -12.6070348 -17.7458054 -29.9802099 5.4745232 1.4506972 -0.8899214
external PRESSURE = -20.1110167 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
-----------------------------------------------------------------------------------------------
0.487E+01 0.111E+02 0.734E+02 -.440E+01 -.103E+02 -.733E+02 -.451E+00 -.749E+00 -.345E-01 -.221E-04 -.119E-03 -.221E-03
0.233E+01 0.783E+01 0.231E+03 -.249E+01 -.762E+01 -.231E+03 0.762E-01 -.258E+00 -.307E+00 -.173E-04 -.617E-04 0.182E-03
0.448E+02 0.563E+02 -.458E+03 -.448E+02 -.574E+02 0.458E+03 0.613E-02 0.104E+01 0.288E+00 -.663E-05 -.284E-03 0.433E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.862E-04 -.244E-04 0.119E-03
0.183E+02 0.222E-01 -.776E+02 -.155E+02 0.137E+01 0.782E+02 -.287E+01 -.864E+00 -.112E+01 -.106E-03 -.775E-04 -.445E-03
0.814E+01 0.281E+00 0.375E+03 -.797E+01 -.982E-01 -.375E+03 -.188E+00 -.170E+00 0.290E+00 -.669E-04 -.384E-04 0.353E-03
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0.902E+02 -.464E+02 0.891E+03 -.116E+03 0.420E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.234E-03 -.313E-03 0.861E-04
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.900E-05 -.209E-04 -.219E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.371E-05 -.665E-04 -.613E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.260E-04 -.179E-04 0.628E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.288E-05 0.664E-04 -.103E-03
-.352E+02 0.373E+02 -.269E+02 0.411E+02 -.401E+02 0.225E+02 -.587E+01 0.281E+01 0.434E+01 -.921E-05 -.539E-04 0.217E-04
0.457E+02 0.544E+02 -.970E+02 -.516E+02 -.590E+02 0.937E+02 0.582E+01 0.463E+01 0.331E+01 -.105E-04 -.107E-03 0.792E-04
0.467E+02 -.765E+02 -.146E+03 -.516E+02 0.831E+02 0.145E+03 0.493E+01 -.666E+01 0.454E+00 -.706E-04 -.285E-04 0.143E-03
-.259E+02 0.753E+02 -.164E+03 0.285E+02 -.830E+02 0.164E+03 -.258E+01 0.775E+01 -.578E+00 0.423E-04 -.601E-04 0.272E-03
0.327E+02 -.140E+01 -.202E+03 -.366E+02 -.126E+01 0.209E+03 0.401E+01 0.265E+01 -.674E+01 -.119E-04 0.495E-04 0.381E-03
-.877E+02 0.960E+01 -.164E+03 0.955E+02 -.105E+02 0.167E+03 -.788E+01 0.923E+00 -.227E+01 -.579E-04 0.781E-04 0.119E-03
-.560E+02 0.243E+02 -.124E+03 0.637E+02 -.285E+02 0.124E+03 -.738E+01 0.408E+01 -.688E+00 -.162E-03 0.872E-04 0.117E-03
0.355E+02 -.246E+02 -.537E+02 -.374E+02 0.249E+02 0.452E+02 0.189E+01 -.273E+00 0.821E+01 -.613E-04 0.690E-04 0.283E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.188E+02 0.102E+03 0.639E-12 -.579E-12 0.352E-11 0.140E+03 0.189E+02 -.102E+03 -.579E-03 0.724E-03 0.260E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.017477 0.086206 0.064308
3.65212 1.18156 7.18930 -0.084388 -0.053171 -0.084491
2.94399 0.85208 14.25334 0.006759 0.006984 0.010065
0.98910 3.84707 3.50002 -0.006827 -0.017741 -0.037379
0.92085 3.69558 10.83033 -0.034256 0.527709 -0.569717
3.43530 3.58730 5.34971 -0.010781 0.012304 -0.088029
3.37339 3.35450 12.56144 0.017319 -0.039044 -0.094666
1.26609 6.12413 8.94221 -0.111295 -0.234233 0.227453
3.70954 6.05660 7.17783 -0.030654 0.002565 0.032603
3.23537 5.73208 14.49055 -0.008658 0.056776 0.085624
1.11662 8.70475 3.42756 0.001062 -0.009276 -0.045312
0.87078 8.50959 10.85368 0.426880 -0.216174 -0.013935
3.51474 8.46827 5.34655 -0.019999 -0.031248 -0.097258
3.38794 8.16226 12.63749 0.026426 0.027144 -0.048219
6.09869 1.66134 9.05363 0.033899 -0.039102 -0.231093
8.48284 0.93746 7.21389 0.067105 -0.036551 -0.119485
7.93844 1.18146 14.44850 0.001621 -0.005219 -0.009629
5.82459 3.56938 3.47336 0.043959 -0.007764 -0.018222
5.85726 4.11193 10.79327 -0.260621 0.854789 -0.186516
8.26296 3.36034 5.36980 0.008853 0.067621 -0.092734
8.18706 3.43663 12.55417 0.006380 0.021565 -0.001336
6.17059 6.58832 9.01652 -0.061137 -0.082629 0.103115
8.54518 5.86533 7.14066 0.071266 0.014435 0.010181
7.96984 6.38029 15.21813 0.005447 0.012585 0.042916
5.89578 8.44666 3.45139 0.049459 -0.009022 -0.001573
5.76001 8.98597 10.84576 0.381308 -0.651074 0.560323
8.36136 8.25931 5.29831 0.010743 0.003879 -0.111994
8.21603 8.33531 12.75298 0.012761 -0.029401 0.038956
9.40720 3.75754 15.25763 -0.033002 0.051125 0.011970
5.29405 2.10366 15.16796 0.033844 -0.005761 0.020552
5.51138 5.01437 16.24493 0.209830 -0.113010 0.074996
0.70693 0.14143 2.41478 -0.016899 -0.015416 0.023459
0.80354 0.27316 10.26625 -0.108938 -0.017260 -0.019458
2.94701 2.33916 6.28181 0.005193 0.006701 0.038063
2.90122 1.80841 12.92429 -0.019368 0.000634 -0.000416
1.51405 2.61122 2.51433 0.000520 0.037766 0.012684
1.53129 2.68814 9.71572 -0.030001 -0.171275 -0.064380
4.08418 4.76374 6.26957 0.020785 -0.067698 -0.004307
3.51850 4.23778 13.93374 -0.002127 0.006301 0.005129
4.54227 3.00340 4.30632 0.031811 -0.020618 0.013428
4.37915 3.64663 11.25426 -0.506291 -0.668448 1.181260
2.17960 4.23687 4.54798 -0.037158 0.019810 0.022458
1.95113 3.96729 12.01957 0.014450 0.007995 0.010205
2.61443 0.67776 8.34077 0.024874 -0.005670 -0.011393
1.47862 0.66503 14.93929 -0.006974 -0.001596 -0.008369
0.14594 1.40314 7.86828 -0.034712 0.025716 -0.018744
8.74119 2.23430 15.43068 0.004033 -0.008584 0.009518
0.50429 5.06347 2.56386 -0.008686 -0.017854 0.024835
0.70026 5.12930 10.09721 -0.297135 0.178552 -0.492323
3.01379 7.22496 6.27768 -0.012996 0.049823 -0.005881
3.73295 6.70829 13.26979 0.028497 -0.008966 -0.003467
1.62502 7.42434 2.49227 0.003264 0.007018 0.025311
1.41301 7.57706 9.64875 -0.042052 0.136389 0.031498
4.11910 9.66193 6.27926 0.020757 -0.023085 0.027451
3.68222 9.21003 13.84506 0.001581 0.016703 0.011354
4.65353 7.88023 4.34164 0.014635 0.004294 0.033826
4.29534 8.47306 11.32413 0.117596 -0.091605 0.059682
2.28489 9.10392 4.49575 -0.011314 0.025537 0.036622
1.83919 8.38664 12.16754 -0.020623 -0.046528 -0.026027
2.70938 5.61923 8.39061 0.067702 0.019668 -0.068805
0.28934 6.25201 7.65414 -0.015556 0.065404 -0.079552
8.93530 5.20183 15.92887 0.022143 -0.022836 -0.010949
5.44646 9.61874 2.44216 0.012267 -0.011257 0.015641
5.61774 0.77526 10.33697 0.068739 -0.057609 0.257702
7.97477 1.89250 6.00260 -0.025629 0.023004 0.043236
7.66026 1.95783 13.02940 0.004887 0.002846 0.009280
6.34807 2.30089 2.53032 -0.009592 0.026544 0.008390
6.42912 3.15709 9.60395 0.086286 -0.054128 0.201417
8.57548 4.32833 6.63677 -0.010576 -0.086775 -0.030468
9.02486 4.16100 13.72257 0.021616 -0.008741 -0.015625
9.51132 3.20221 4.34874 0.051686 -0.032580 0.005718
9.23204 3.17467 11.40587 1.097763 -0.331027 -1.730623
6.98899 3.94268 4.55149 -0.043858 0.012842 0.016637
6.89348 4.23885 12.04721 0.006339 0.002196 0.001987
7.40348 0.94330 8.42361 -0.097547 0.025160 0.086630
6.50647 0.96041 15.23276 -0.009430 -0.017344 -0.023856
4.96210 1.80524 7.91040 0.077740 0.017878 0.096116
3.83230 1.48135 15.49342 -0.017375 0.004583 -0.043272
5.40975 4.75821 2.47045 -0.008061 -0.002676 -0.006560
5.73783 5.63544 10.25661 -0.195078 0.063051 -0.331388
8.05979 6.77225 5.88408 -0.032318 0.040052 0.009658
8.22559 6.99074 13.69883 0.033118 0.022023 -0.019201
6.38818 7.16377 2.51243 0.008868 0.018204 0.015496
6.32809 8.08806 9.62085 -0.012459 0.128783 -0.045510
8.67768 9.19784 6.59030 0.012572 -0.020915 0.023853
8.64820 9.53045 13.90674 0.016665 0.000627 -0.012596
9.60864 8.12604 4.27782 0.059872 -0.026749 0.025105
9.13650 8.06737 11.37972 -0.654523 0.468250 1.595908
7.09137 8.85605 4.48321 -0.050268 0.036818 0.004676
6.76772 8.82110 12.15889 -0.002197 0.004768 -0.005022
7.57319 6.05444 8.42243 -0.024308 -0.005221 0.000187
6.51539 5.65312 15.12620 -0.025020 -0.028593 -0.080167
5.07830 6.63346 7.82361 0.012239 0.022559 -0.041683
4.07674 5.71985 15.92566 -0.230064 0.058675 -0.181784
5.56723 3.37279 16.13416 0.032713 0.080729 -0.038506
5.25121 2.53976 13.57270 -0.031472 -0.034413 -0.028351
8.05838 7.55908 16.35219 -0.013177 -0.027630 -0.034059
1.18246 3.57523 15.79687 0.020401 0.013061 -0.003714
1.72701 6.26469 14.80955 -0.009871 0.012700 0.044824
5.93974 5.37491 17.78909 -0.034495 0.078849 -0.084920
3.54438 6.75859 18.71377 -0.401653 0.269206 0.420771
1.01464 1.08523 2.51103 0.002882 -0.016192 -0.013694
1.95568 2.89529 1.69761 0.007154 -0.015363 -0.005583
0.94436 5.95778 2.56480 0.010554 0.012202 -0.012152
2.05618 7.67303 1.65822 -0.000164 -0.016229 0.000805
5.78160 0.81113 2.52924 0.002144 -0.015166 -0.027890
6.72430 2.56641 1.67514 0.000148 -0.011999 0.003451
5.78424 5.68039 2.53562 0.012888 0.019791 -0.011055
6.77779 7.41649 1.65929 0.003882 -0.018538 0.004357
6.00033 2.17722 13.04901 0.021844 -0.016158 -0.041691
0.79313 0.10993 14.51848 -0.011655 -0.003195 -0.000110
7.47143 8.32915 16.26778 0.012105 -0.027257 -0.000712
1.46994 2.64182 15.85181 0.016532 -0.025160 0.006267
1.27618 5.93638 15.60796 0.079403 -0.008436 0.044519
6.87591 5.25333 18.02876 -0.140170 0.042758 0.013930
4.38934 6.28813 18.76540 0.314983 -0.142864 -0.050911
3.34980 6.77762 17.76545 0.004877 -0.032078 -0.219641
-----------------------------------------------------------------------------------
total drift: 0.094304 0.031969 -0.006702
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2091179625 eV
energy without entropy= -847.2207138062 energy(sigma->0) = -847.21298324
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.967 0.490 2.080
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.621 0.980 0.512 2.114
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.051
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 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.468 2.031
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.440 1.942
29 0.624 0.959 0.477 2.061
30 0.628 0.975 0.492 2.095
31 0.625 0.970 0.491 2.086
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 4.228
35 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
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 2.962 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 2.988 0.006 4.228
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.997 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.950 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 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 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.986 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.239 2.971 0.006 4.215
95 1.233 2.988 0.005 4.226
96 1.244 2.987 0.010 4.240
97 1.243 2.954 0.011 4.209
98 1.245 2.960 0.011 4.215
99 1.243 2.962 0.010 4.215
100 1.240 2.962 0.010 4.212
101 1.248 2.945 0.016 4.209
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 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.157 0.006 0.000 0.163
117 0.158 0.006 0.000 0.165
--------------------------------------------------
tot 108.13 239.32 16.12 363.58
total amount of memory used by VASP MPI-rank0 426147. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12081. 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): 995.525
User time (sec): 819.306
System time (sec): 176.219
Elapsed time (sec): 997.254
Maximum memory used (kb): 945164.
Average memory used (kb): N/A
Minor page faults: 300595
Major page faults: 0
Voluntary context switches: 22506