./iterations/neb0_image01_iter26_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 04:09:07
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 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 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 0.331 0.588 0.618- 39 1.62 99 1.63 51 1.64 94 1.67
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.838 0.539- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 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 0.352 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.216 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.566 0.515 0.694- 94 1.63 92 1.63 95 1.64 100 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 0.360 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 0.381 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 1.62
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.188 0.862 0.519- 14 1.63 12 1.63
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.916 0.534 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 0.843 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.68
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.694 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.668 0.581 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 1.67
95 0.570 0.347 0.689- 30 1.62 31 1.64
96 0.539 0.261 0.580- 110 0.98 30 1.65
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 0.175 0.642 0.631- 114 0.97 10 1.63
100 0.611 0.549 0.760- 115 0.98 31 1.64
101 0.360 0.696 0.799- 117 0.94 116 0.98
102 0.104 0.111 0.107- 32 1.00
103 0.201 0.297 0.072- 36 0.97
104 0.097 0.611 0.109- 48 1.00
105 0.211 0.787 0.071- 52 0.97
106 0.593 0.083 0.108- 63 1.00
107 0.690 0.263 0.072- 67 0.97
108 0.594 0.583 0.108- 79 1.00
109 0.696 0.761 0.071- 83 0.97
110 0.615 0.223 0.557- 96 0.98
111 0.082 0.011 0.620- 45 0.98
112 0.766 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.130 0.609 0.666- 99 0.97
115 0.708 0.539 0.770- 100 0.98
116 0.448 0.646 0.800- 101 0.98
117 0.343 0.696 0.759- 101 0.94
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.129125880 0.127357420 0.385736240
0.374795030 0.121255970 0.306871980
0.302364430 0.087547920 0.608514160
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346056380 0.344336740 0.536095470
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331439210 0.588386400 0.618331930
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347179410 0.838310000 0.539250520
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814595540 0.121027390 0.616750630
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840055690 0.352420130 0.535839880
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817233760 0.654883440 0.649769950
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.842922020 0.855035930 0.544394150
0.965224220 0.385638860 0.651262530
0.543286400 0.216494030 0.647731310
0.565636300 0.515124850 0.694093830
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297807440 0.185748150 0.551766960
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.360375980 0.435131880 0.594665720
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200125800 0.407178510 0.513038070
0.268303470 0.069554680 0.356021960
0.152028180 0.067956470 0.637887750
0.014977020 0.143995640 0.335854020
0.897423170 0.228919280 0.658642440
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.380870570 0.688061230 0.565714680
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377972080 0.945119700 0.590998770
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188285750 0.861713410 0.519439530
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916440950 0.533798780 0.679951580
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.785954750 0.200692660 0.556153680
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.925942210 0.426683900 0.585743890
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707312450 0.434897530 0.514276490
0.759774050 0.096805540 0.359557990
0.667640250 0.098964680 0.650367150
0.509230030 0.185260820 0.337651730
0.393312550 0.152214100 0.661443470
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.842950390 0.717219830 0.584838930
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887285330 0.977636630 0.593636510
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694391170 0.905228440 0.519017340
0.777189760 0.621330640 0.359507640
0.667692360 0.581201680 0.646097980
0.521155360 0.680751250 0.333947090
0.418416040 0.587405670 0.679760300
0.570118270 0.346888140 0.688905390
0.538965740 0.261287920 0.579657660
0.827077790 0.776109210 0.697999930
0.121122410 0.367116100 0.674395650
0.175463290 0.641641540 0.631173090
0.610868860 0.549092000 0.760239490
0.360037510 0.695979800 0.798783520
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
0.615380270 0.223460460 0.557226450
0.081838230 0.011146240 0.619734120
0.766384720 0.854709630 0.694251560
0.150744760 0.271350320 0.676679940
0.130069250 0.609455970 0.665667570
0.707860550 0.538737430 0.770394070
0.447856450 0.646094960 0.800184930
0.343277130 0.695853950 0.759225470
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
0.30236443 0.08754792 0.60851416
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34605638 0.34433674 0.53609547
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33143921 0.58838640 0.61833193
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34717941 0.83831000 0.53925052
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81459554 0.12102739 0.61675063
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84005569 0.35242013 0.53583988
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81723376 0.65488344 0.64976995
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84292202 0.85503593 0.54439415
0.96522422 0.38563886 0.65126253
0.54328640 0.21649403 0.64773131
0.56563630 0.51512485 0.69409383
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29780744 0.18574815 0.55176696
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36037598 0.43513188 0.59466572
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20012580 0.40717851 0.51303807
0.26830347 0.06955468 0.35602196
0.15202818 0.06795647 0.63788775
0.01497702 0.14399564 0.33585402
0.89742317 0.22891928 0.65864244
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38087057 0.68806123 0.56571468
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37797208 0.94511970 0.59099877
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18828575 0.86171341 0.51943953
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91644095 0.53379878 0.67995158
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78595475 0.20069266 0.55615368
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92594221 0.42668390 0.58574389
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70731245 0.43489753 0.51427649
0.75977405 0.09680554 0.35955799
0.66764025 0.09896468 0.65036715
0.50923003 0.18526082 0.33765173
0.39331255 0.15221410 0.66144347
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84295039 0.71721983 0.58483893
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88728533 0.97763663 0.59363651
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69439117 0.90522844 0.51901734
0.77718976 0.62133064 0.35950764
0.66769236 0.58120168 0.64609798
0.52115536 0.68075125 0.33394709
0.41841604 0.58740567 0.67976030
0.57011827 0.34688814 0.68890539
0.53896574 0.26128792 0.57965766
0.82707779 0.77610921 0.69799993
0.12112241 0.36711610 0.67439565
0.17546329 0.64164154 0.63117309
0.61086886 0.54909200 0.76023949
0.36003751 0.69597980 0.79878352
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
0.61538027 0.22346046 0.55722645
0.08183823 0.01114624 0.61973412
0.76638472 0.85470963 0.69425156
0.15074476 0.27135032 0.67667994
0.13006925 0.60945597 0.66566757
0.70786055 0.53873743 0.77039407
0.44785645 0.64609496 0.80018493
0.34327713 0.69585395 0.75922547
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94633576 0.85309495 14.25607502
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37208410 3.35532738 12.55947312
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.22964972 5.73342537 14.48608259
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38302727 8.16876090 12.63338862
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93767961 1.17932962 14.44903640
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18577146 3.43409452 12.55348524
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96338727 6.38139380 15.22260246
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21370190 8.33174371 12.75389194
9.40545367 3.75778846 15.25757015
5.29395653 2.10958711 15.17484186
5.51174111 5.01954138 16.26100814
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90193099 1.80998941 12.92661977
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51161887 4.24006428 13.93163820
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95008984 3.96767770 12.01929173
2.61443487 0.67776306 8.34076855
1.48141123 0.66218959 14.94423008
0.14594088 1.40313959 7.86828051
8.74477854 2.23066272 15.43046432
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.71132471 6.70468880 13.25338249
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68308090 9.20954880 13.84573006
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83471660 8.39681122 12.16926309
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93009388 5.20150613 15.92968803
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.65859459 1.95561350 13.02939045
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02267720 4.15774446 13.72262042
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89227885 4.23778070 12.04830504
7.40348147 0.94330416 8.42360953
6.50570024 0.96434351 15.23659347
4.96210037 1.80524071 7.91039668
3.83256335 1.48322290 15.49608595
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.21397834 6.98881953 13.70141930
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64599219 9.52640417 13.90752619
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76636977 8.82083559 12.15937216
7.57318572 6.05444458 8.42242995
6.50620802 5.66341515 15.13657672
5.07830460 6.63345802 7.82360556
4.07717979 5.72386882 15.92520679
5.55541486 3.38018904 16.13945503
5.25185464 2.54607310 13.58003417
8.05931065 7.56265650 16.35251900
1.18025552 3.57729676 15.79952548
1.70977045 6.25236049 14.78692118
5.95250165 5.35052816 17.81064750
3.50832071 6.78184988 18.71364470
1.01463687 1.08523349 2.51103380
1.95567547 2.89529433 1.69761093
0.94436278 5.95777508 2.56479939
2.05617790 7.67303333 1.65822080
5.78160430 0.81113337 2.52924437
6.72430354 2.56640706 1.67514073
5.78423829 5.68039249 2.53561693
6.77778728 7.41648702 1.65928746
5.99646227 2.17747023 13.05452296
0.79745790 0.10861253 14.51893265
7.46789795 8.32856414 16.26470339
1.46890518 2.64412435 15.85304110
1.26743639 5.93873400 15.59504682
6.89761971 5.24962991 18.04854575
4.36405656 6.29575604 18.74647648
3.34500220 6.78062356 17.78689136
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1353 (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) : 0.4231194E+04 (-0.2386384E+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 = 45830.60612912
-Hartree energ DENC = -75935.46357369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79475138
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01205676
eigenvalues EBANDS = -1936.79157954
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.19358691 eV
energy without entropy = 4231.20564367 energy(sigma->0) = 4231.19760583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662086E+04 (-0.4558929E+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 = 45830.60612912
-Hartree energ DENC = -75935.46357369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79475138
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01381463
eigenvalues EBANDS = -6598.90320196
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.89216412 eV
energy without entropy = -430.90597875 energy(sigma->0) = -430.89676900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5126118E+03 (-0.5104140E+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 = 45830.60612912
-Hartree energ DENC = -75935.46357369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79475138
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01922961
eigenvalues EBANDS = -7111.52039088
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.50393807 eV
energy without entropy = -943.52316768 energy(sigma->0) = -943.51034794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220329E+02 (-0.1215788E+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 = 45830.60612912
-Hartree energ DENC = -75935.46357369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79475138
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01863286
eigenvalues EBANDS = -7123.72308432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.70722825 eV
energy without entropy = -955.72586111 energy(sigma->0) = -955.71343921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4018672E+00 (-0.4013383E+00)
number of electron 559.9999757 magnetization
augmentation part 51.8923981 magnetization
Broyden mixing:
rms(total) = 0.81251E+01 rms(broyden)= 0.81194E+01
rms(prec ) = 0.84368E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.60612912
-Hartree energ DENC = -75935.46357369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.79475138
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01842042
eigenvalues EBANDS = -7124.12473903
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.10909540 eV
energy without entropy = -956.12751582 energy(sigma->0) = -956.11523554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1081220E+03 (-0.4712533E+02)
number of electron 559.9999806 magnetization
augmentation part 42.2466670 magnetization
Broyden mixing:
rms(total) = 0.37642E+01 rms(broyden)= 0.37619E+01
rms(prec ) = 0.37970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.60612912
-Hartree energ DENC = -77242.12076167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.79691388
PAW double counting = 45910.44588064 -45513.81737912
entropy T*S EENTRO = 0.01159667
eigenvalues EBANDS = -5769.62663733
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.98708682 eV
energy without entropy = -847.99868348 energy(sigma->0) = -847.99095237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4717097E+00 (-0.1442359E+01)
number of electron 559.9999809 magnetization
augmentation part 41.5669102 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= 1.2787
1.2787 1.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.60612912
-Hartree energ DENC = -77450.14668942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.95817323
PAW double counting = 65564.37165926 -65167.41069205
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5572.62272411
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.51537716 eV
energy without entropy = -847.52697299 energy(sigma->0) = -847.51924244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3356909E+00 (-0.9625863E-01)
number of electron 559.9999807 magnetization
augmentation part 41.7808722 magnetization
Broyden mixing:
rms(total) = 0.59333E+00 rms(broyden)= 0.59331E+00
rms(prec ) = 0.61059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5588
1.0867 1.0867 2.5030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.60612912
-Hartree energ DENC = -77546.95726325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.93548645
PAW double counting = 75611.47481319 -75214.56660140
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5479.40101720
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.17968628 eV
energy without entropy = -847.19128211 energy(sigma->0) = -847.18355156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4542996E-01 (-0.4105851E-01)
number of electron 559.9999807 magnetization
augmentation part 41.7057801 magnetization
Broyden mixing:
rms(total) = 0.85725E-01 rms(broyden)= 0.85681E-01
rms(prec ) = 0.96161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5027
2.5195 1.0381 1.0381 1.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.60612912
-Hartree energ DENC = -77671.12764339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86378842
PAW double counting = 83462.80528886 -83066.47190389
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5360.53868227
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.13425632 eV
energy without entropy = -847.14585216 energy(sigma->0) = -847.13812160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.6619672E-02 (-0.7066462E-02)
number of electron 559.9999808 magnetization
augmentation part 41.6623292 magnetization
Broyden mixing:
rms(total) = 0.58856E-01 rms(broyden)= 0.58827E-01
rms(prec ) = 0.67023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
2.5534 1.6777 1.0280 1.0280 0.6508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.60612912
-Hartree energ DENC = -77694.12070610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40894767
PAW double counting = 83005.63241681 -82609.26172704
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5338.13470328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14087599 eV
energy without entropy = -847.15247183 energy(sigma->0) = -847.14474127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.9524719E-04 (-0.6469878E-03)
number of electron 559.9999808 magnetization
augmentation part 41.6759447 magnetization
Broyden mixing:
rms(total) = 0.33188E-01 rms(broyden)= 0.33185E-01
rms(prec ) = 0.41981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4764
2.4983 2.2605 1.0313 1.0313 1.0185 1.0185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.60612912
-Hartree energ DENC = -77704.80171527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51376258
PAW double counting = 82794.38193101 -82397.92927421
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5327.64038079
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14078074 eV
energy without entropy = -847.15237658 energy(sigma->0) = -847.14464602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1508098E-02 (-0.6989529E-03)
number of electron 559.9999808 magnetization
augmentation part 41.6766387 magnetization
Broyden mixing:
rms(total) = 0.11688E-01 rms(broyden)= 0.11676E-01
rms(prec ) = 0.20686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
2.9524 2.5195 1.1469 1.1469 0.8986 0.9305 0.9305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.60612912
-Hartree energ DENC = -77721.60839573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65217384
PAW double counting = 82476.42675322 -82079.90776872
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.03994740
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14228884 eV
energy without entropy = -847.15388468 energy(sigma->0) = -847.14615412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3365326E-02 (-0.4249759E-03)
number of electron 559.9999808 magnetization
augmentation part 41.6818267 magnetization
Broyden mixing:
rms(total) = 0.13372E-01 rms(broyden)= 0.13366E-01
rms(prec ) = 0.17502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5034
3.1212 2.5404 1.1582 1.1582 1.1407 1.1407 0.8839 0.8839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.60612912
-Hartree energ DENC = -77733.98185848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72241025
PAW double counting = 82381.59208484 -81985.02519141
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5298.78799532
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14565417 eV
energy without entropy = -847.15725001 energy(sigma->0) = -847.14951945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.3953463E-02 (-0.2809208E-03)
number of electron 559.9999808 magnetization
augmentation part 41.6809840 magnetization
Broyden mixing:
rms(total) = 0.93248E-02 rms(broyden)= 0.93164E-02
rms(prec ) = 0.12212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6074
3.5345 2.4054 2.2945 1.1357 1.1357 0.9040 1.0222 1.0175 1.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.60612912
-Hartree energ DENC = -77741.17019787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74893849
PAW double counting = 82430.06927979 -82033.50199784
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5291.63052615
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14960763 eV
energy without entropy = -847.16120347 energy(sigma->0) = -847.15347291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4930948E-02 (-0.1252591E-03)
number of electron 559.9999808 magnetization
augmentation part 41.6792686 magnetization
Broyden mixing:
rms(total) = 0.36873E-02 rms(broyden)= 0.36812E-02
rms(prec ) = 0.54021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7116
4.8044 2.7737 2.4857 1.0770 1.0770 1.0871 1.0871 0.9201 0.9201 0.8835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.60612912
-Hartree energ DENC = -77749.88955245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78223463
PAW double counting = 82530.10780054 -82133.54743867
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5282.94247859
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15453858 eV
energy without entropy = -847.16613442 energy(sigma->0) = -847.15840386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2145104E-02 (-0.4039859E-04)
number of electron 559.9999808 magnetization
augmentation part 41.6778615 magnetization
Broyden mixing:
rms(total) = 0.36078E-02 rms(broyden)= 0.36065E-02
rms(prec ) = 0.42806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7057
5.3079 2.8203 2.4710 1.0071 1.0071 1.0251 1.0251 1.1401 1.1401 0.8577
0.9609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.60612912
-Hartree energ DENC = -77753.79348413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78683293
PAW double counting = 82543.37044393 -82146.81444730
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5279.04092506
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15668368 eV
energy without entropy = -847.16827952 energy(sigma->0) = -847.16054896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1026330E-02 (-0.1795586E-04)
number of electron 559.9999808 magnetization
augmentation part 41.6780169 magnetization
Broyden mixing:
rms(total) = 0.24218E-02 rms(broyden)= 0.24203E-02
rms(prec ) = 0.29013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7318
5.6454 2.8268 2.4576 1.3746 1.3746 1.2578 1.0554 1.0554 0.8808 0.8808
0.9861 0.9861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.60612912
-Hartree energ DENC = -77754.89039334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78231280
PAW double counting = 82528.64996576 -82132.09457984
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.93991135
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15771001 eV
energy without entropy = -847.16930585 energy(sigma->0) = -847.16157529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.7419717E-03 (-0.2638017E-05)
number of electron 559.9999808 magnetization
augmentation part 41.6782373 magnetization
Broyden mixing:
rms(total) = 0.13289E-02 rms(broyden)= 0.13286E-02
rms(prec ) = 0.16970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8699
6.8889 3.2373 2.5218 2.4726 0.9628 0.9628 1.1858 1.1858 1.0442 1.0442
0.8683 0.9667 0.9667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.60612912
-Hartree energ DENC = -77755.58691936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77899524
PAW double counting = 82518.04755091 -82121.49313191
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.23984281
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15845198 eV
energy without entropy = -847.17004783 energy(sigma->0) = -847.16231727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.5356675E-03 (-0.3711183E-05)
number of electron 559.9999808 magnetization
augmentation part 41.6785812 magnetization
Broyden mixing:
rms(total) = 0.73354E-03 rms(broyden)= 0.73291E-03
rms(prec ) = 0.88072E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8629
7.0967 3.3988 2.6211 2.4756 1.2700 1.2700 0.9861 0.9861 1.0300 1.0300
0.8737 0.8737 1.0840 1.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.60612912
-Hartree energ DENC = -77756.29100526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77636728
PAW double counting = 82511.15869781 -82114.60508215
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.53286129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15898765 eV
energy without entropy = -847.17058349 energy(sigma->0) = -847.16285293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.9912588E-04 (-0.3405245E-05)
number of electron 559.9999808 magnetization
augmentation part 41.6783277 magnetization
Broyden mixing:
rms(total) = 0.70465E-03 rms(broyden)= 0.70346E-03
rms(prec ) = 0.77795E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8228
7.3662 3.5257 2.8086 2.4741 1.2750 1.2750 0.9824 0.9824 1.1226 1.1226
0.9573 0.8443 0.8443 0.8806 0.8806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.60612912
-Hartree energ DENC = -77756.43061477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77930670
PAW double counting = 82512.37084272 -82115.81698901
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.39652837
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15908678 eV
energy without entropy = -847.17068262 energy(sigma->0) = -847.16295206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3113991E-04 (-0.3672051E-06)
number of electron 559.9999808 magnetization
augmentation part 41.6784803 magnetization
Broyden mixing:
rms(total) = 0.60798E-03 rms(broyden)= 0.60794E-03
rms(prec ) = 0.65523E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8197
7.3991 3.7168 2.8299 2.4523 1.4748 1.3322 1.3322 1.0563 1.0563 0.8540
0.8973 0.8973 0.9740 0.9740 0.9343 0.9343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.60612912
-Hartree energ DENC = -77756.48063542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77894025
PAW double counting = 82511.73007973 -82115.17520160
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.34719683
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15911792 eV
energy without entropy = -847.17071376 energy(sigma->0) = -847.16298320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1866771E-04 (-0.2045447E-06)
number of electron 559.9999808 magnetization
augmentation part 41.6785001 magnetization
Broyden mixing:
rms(total) = 0.29484E-03 rms(broyden)= 0.29473E-03
rms(prec ) = 0.32916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9020
7.8588 4.6452 2.9283 2.4867 2.1662 1.2803 1.2803 1.0025 1.0025 1.0214
1.0214 0.8721 0.8721 0.9911 0.9911 0.9569 0.9569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.60612912
-Hartree energ DENC = -77756.51746053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77954784
PAW double counting = 82513.68181072 -82117.12643265
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.31149791
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15913659 eV
energy without entropy = -847.17073243 energy(sigma->0) = -847.16300187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8591152E-05 (-0.1634904E-06)
number of electron 559.9999808 magnetization
augmentation part 41.6785001 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45830.60612912
-Hartree energ DENC = -77756.57865902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78008243
PAW double counting = 82514.31365307 -82117.75798180
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5276.25113581
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15914518 eV
energy without entropy = -847.17074102 energy(sigma->0) = -847.16301046
--------------------------------------------------------------------------------------------------------
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 -90.3054 2 -90.2981 3 -90.2492 4 -89.9481 5 -90.0594
6 -90.2171 7 -90.4253 8 -90.1785 9 -90.2387 10 -90.2523
11 -89.9189 12 -90.4406 13 -90.2041 14 -90.3679 15 -90.4578
16 -90.2789 17 -91.1901 18 -89.9644 19 -90.3978 20 -90.1886
21 -90.4712 22 -90.2421 23 -90.1695 24 -90.6451 25 -89.9419
26 -90.5868 27 -90.1820 28 -91.1987 29 -90.7832 30 -90.6866
31 -90.5227 32 -75.4331 33 -76.3114 34 -76.1486 35 -76.0061
36 -76.4486 37 -76.1198 38 -76.1402 39 -75.9588 40 -76.0571
41 -76.2356 42 -76.0648 43 -75.7034 44 -76.1945 45 -76.3085
46 -76.1941 47 -76.7441 48 -75.4628 49 -75.9654 50 -76.0994
51 -76.1881 52 -76.4130 53 -76.2132 54 -76.1566 55 -76.2265
56 -76.0440 57 -76.3535 58 -76.0438 59 -76.3724 60 -76.1166
61 -76.0693 62 -76.5040 63 -75.4653 64 -76.5176 65 -76.1306
66 -76.9361 67 -76.5041 68 -76.4313 69 -76.1138 70 -76.5981
71 -76.0671 72 -76.3719 73 -76.0523 74 -76.5470 75 -76.2728
76 -76.7819 77 -76.2898 78 -76.3889 79 -75.4925 80 -76.1113
81 -76.0849 82 -76.5149 83 -76.4851 84 -76.2464 85 -76.1570
86 -76.9433 87 -76.0421 88 -76.5370 89 -76.0340 90 -76.4942
91 -76.1774 92 -76.3036 93 -76.1875 94 -76.3261 95 -76.5911
96 -76.5975 97 -76.2882 98 -76.3969 99 -76.0595 100 -76.4535
101 -74.7803 102 -38.9209 103 -40.6577 104 -38.9565 105 -40.6059
106 -38.9386 107 -40.7098 108 -38.9677 109 -40.6874 110 -40.5058
111 -40.3180 112 -40.5553 113 -40.2939 114 -40.1790 115 -40.6132
116 -38.5877 117 -39.2606
E-fermi : -1.2918 XC(G=0): -6.1510 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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263 -3.0291 2.00000
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266 -2.9823 2.00000
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276 -2.5566 2.00000
277 -2.4979 2.00000
278 -2.4574 2.00000
279 -2.4202 2.00000
280 -1.4602 1.99997
281 2.5469 -0.00000
282 3.1384 -0.00000
283 3.6219 -0.00000
284 3.9993 -0.00000
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286 4.4670 0.00000
287 4.4974 0.00000
288 4.5685 0.00000
289 4.6068 0.00000
290 4.8067 0.00000
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295 5.2393 0.00000
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297 5.3650 0.00000
298 5.3781 0.00000
299 5.4468 0.00000
300 5.4842 0.00000
301 5.5895 0.00000
302 5.6370 0.00000
303 5.7132 0.00000
304 5.7196 0.00000
305 5.8544 0.00000
306 5.9075 0.00000
307 5.9832 0.00000
308 6.0261 0.00000
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310 6.1113 0.00000
311 6.1919 0.00000
312 6.2244 0.00000
313 6.2516 0.00000
314 6.2605 0.00000
315 6.3392 0.00000
316 6.3537 0.00000
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318 6.4150 0.00000
319 6.4524 0.00000
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336 6.9219 0.00000
337 6.9901 0.00000
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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 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.806 37.412 -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
13.356 -7.078 0.200 0.017 0.074 -0.082 -0.008 -0.032
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0.074 -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 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57487.06703 57435.43814-69092.08760 -93.66747 433.24283 -162.00128
Hartree 67429.33873 67141.40509-56814.04410 -3.47101 458.99713 -105.86575
E(xc) -2610.97187 -2609.46958 -2611.03892 0.54574 -0.14767 -0.35919
Local ************************118006.38516 99.38349 -910.28311 238.19551
n-local -800.15930 -795.59579 -781.40024 -10.87248 -4.22431 0.00838
augment 335.40339 332.26285 329.52542 1.11993 1.52941 1.88578
Kinetic 10531.51139 10480.27542 10438.40340 15.11515 22.91376 27.04843
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4369721 -24.7995646 -40.6596872 8.1533500 2.0280405 -1.0881161
in kB -13.2790749 -17.8616790 -29.2847996 5.8723822 1.4606792 -0.7837065
external PRESSURE = -20.1418512 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 0.733E+02 -.441E+01 -.103E+02 -.732E+02 -.447E+00 -.742E+00 -.436E-01 -.154E-04 -.113E-03 -.270E-03
0.231E+01 0.782E+01 0.231E+03 -.247E+01 -.761E+01 -.231E+03 0.775E-01 -.258E+00 -.310E+00 -.187E-04 -.574E-04 0.169E-03
0.443E+02 0.564E+02 -.458E+03 -.443E+02 -.574E+02 0.458E+03 0.632E-02 0.101E+01 0.212E+00 -.339E-05 -.320E-03 0.409E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.112E-03 -.743E-04 0.204E-03
0.186E+02 0.251E+00 -.774E+02 -.158E+02 0.115E+01 0.780E+02 -.292E+01 -.877E+00 -.117E+01 -.115E-03 -.886E-04 -.506E-03
0.814E+01 0.283E+00 0.375E+03 -.796E+01 -.101E+00 -.375E+03 -.188E+00 -.170E+00 0.289E+00 -.809E-04 -.319E-04 0.391E-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 0.288E-04 0.234E-04 -.610E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.148E-05 -.730E-04 0.602E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.431E-05 0.287E-04 0.251E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.267E-05 0.656E-04 -.879E-04
-.350E+02 0.377E+02 -.270E+02 0.408E+02 -.406E+02 0.226E+02 -.585E+01 0.286E+01 0.436E+01 -.311E-04 -.404E-04 0.278E-04
0.458E+02 0.543E+02 -.966E+02 -.517E+02 -.589E+02 0.933E+02 0.581E+01 0.462E+01 0.334E+01 -.128E-04 -.116E-03 0.730E-04
0.472E+02 -.762E+02 -.146E+03 -.522E+02 0.829E+02 0.145E+03 0.497E+01 -.663E+01 0.486E+00 -.101E-03 -.651E-05 0.137E-03
-.260E+02 0.752E+02 -.164E+03 0.286E+02 -.830E+02 0.164E+03 -.259E+01 0.774E+01 -.566E+00 0.520E-04 -.695E-04 0.279E-03
0.318E+02 -.260E+01 -.203E+03 -.357E+02 0.393E-01 0.210E+03 0.395E+01 0.254E+01 -.684E+01 0.967E-06 0.582E-04 0.384E-03
-.872E+02 0.782E+01 -.163E+03 0.945E+02 -.849E+01 0.165E+03 -.774E+01 0.738E+00 -.221E+01 -.776E-04 0.841E-04 0.119E-03
-.545E+02 0.241E+02 -.122E+03 0.612E+02 -.278E+02 0.122E+03 -.693E+01 0.390E+01 -.462E+00 -.156E-03 0.825E-04 0.108E-03
0.336E+02 -.226E+02 -.491E+02 -.359E+02 0.228E+02 0.382E+02 0.177E+01 -.760E-01 0.913E+01 -.556E-04 0.640E-04 0.270E-03
-----------------------------------------------------------------------------------------------
-.142E+03 -.207E+02 0.101E+03 -.597E-12 -.355E-14 0.269E-11 0.142E+03 0.207E+02 -.101E+03 -.657E-03 0.909E-03 0.259E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.011258 0.081021 0.072204
3.65212 1.18156 7.18930 -0.085307 -0.053194 -0.082444
2.94634 0.85309 14.25608 -0.012634 0.003620 0.010461
0.98910 3.84707 3.50002 -0.006955 -0.017899 -0.035497
0.92085 3.69558 10.83033 -0.054804 0.526323 -0.583458
3.43530 3.58730 5.34971 -0.010891 0.011938 -0.086299
3.37208 3.35533 12.55947 0.015589 -0.012874 -0.021754
1.26609 6.12413 8.94221 -0.113077 -0.244139 0.229873
3.70954 6.05660 7.17783 -0.030675 0.002332 0.033793
3.22965 5.73343 14.48608 -0.015667 0.078486 0.111289
1.11662 8.70475 3.42756 0.000894 -0.009080 -0.043527
0.87078 8.50959 10.85368 0.367490 -0.178328 -0.040392
3.51474 8.46827 5.34655 -0.019928 -0.030862 -0.095686
3.38303 8.16876 12.63339 0.046370 -0.081341 0.034633
6.09869 1.66134 9.05363 0.034945 -0.040356 -0.230369
8.48284 0.93746 7.21389 0.069439 -0.035663 -0.116491
7.93768 1.17933 14.44904 0.012095 0.007194 -0.011709
5.82459 3.56938 3.47336 0.044017 -0.007866 -0.016386
5.85726 4.11193 10.79327 -0.259624 0.854520 -0.181847
8.26296 3.36034 5.36980 0.008917 0.066936 -0.090768
8.18577 3.43409 12.55349 0.007618 0.014754 0.008457
6.17059 6.58832 9.01652 -0.060624 -0.082871 0.103802
8.54518 5.86533 7.14066 0.071093 0.014398 0.011569
7.96339 6.38139 15.22260 0.078911 0.009481 0.004052
5.89578 8.44666 3.45139 0.049538 -0.008841 0.000271
5.76001 8.98597 10.84576 0.381805 -0.648598 0.559655
8.36136 8.25931 5.29831 0.010840 0.004198 -0.109939
8.21370 8.33174 12.75389 0.014372 -0.000219 0.007960
9.40545 3.75779 15.25757 -0.019664 0.020911 0.030181
5.29396 2.10959 15.17484 0.000456 -0.038694 -0.025888
5.51174 5.01954 16.26101 0.153947 -0.131378 0.000475
0.70693 0.14143 2.41478 -0.016882 -0.015227 0.022847
0.80354 0.27316 10.26625 -0.112515 -0.006600 -0.042294
2.94701 2.33916 6.28181 0.005347 0.007362 0.036997
2.90193 1.80999 12.92662 -0.014878 -0.031239 0.004717
1.51405 2.61122 2.51433 0.000605 0.037631 0.012016
1.53129 2.68814 9.71572 -0.028346 -0.171481 -0.066722
4.08418 4.76374 6.26957 0.020803 -0.067867 -0.004981
3.51162 4.24006 13.93164 0.051601 -0.044620 0.010477
4.54227 3.00340 4.30632 0.032229 -0.020513 0.012507
4.37915 3.64663 11.25426 -0.505036 -0.674105 1.172849
2.17960 4.23687 4.54798 -0.037574 0.019968 0.021524
1.95009 3.96768 12.01929 0.006968 0.000957 -0.006641
2.61443 0.67776 8.34077 0.027619 -0.005772 -0.013624
1.48141 0.66219 14.94423 0.009071 0.003176 -0.031936
0.14594 1.40314 7.86828 -0.036537 0.026580 -0.022598
8.74478 2.23066 15.43046 -0.011575 0.008647 -0.004577
0.50429 5.06347 2.56386 -0.008669 -0.017538 0.024068
0.70026 5.12930 10.09721 -0.298480 0.183208 -0.498880
3.01379 7.22496 6.27768 -0.013061 0.050155 -0.006561
3.71132 6.70469 13.25338 0.094173 0.023814 0.071417
1.62502 7.42434 2.49227 0.003373 0.006744 0.024590
1.41301 7.57706 9.64875 -0.034172 0.139880 0.047478
4.11910 9.66193 6.27926 0.020874 -0.023700 0.026445
3.68308 9.20955 13.84573 0.003178 0.029798 0.010152
4.65353 7.88023 4.34164 0.014994 0.004259 0.032918
4.29534 8.47306 11.32413 0.119078 -0.064387 0.017138
2.28489 9.10392 4.49575 -0.011692 0.025503 0.035718
1.83472 8.39681 12.16926 -0.010500 -0.036767 -0.031616
2.70938 5.61923 8.39061 0.068128 0.020657 -0.069797
0.28934 6.25201 7.65414 -0.014901 0.066961 -0.079635
8.93009 5.20151 15.92969 0.005082 -0.035648 -0.023557
5.44646 9.61874 2.44216 0.012215 -0.011101 0.014933
5.61774 0.77526 10.33697 0.067967 -0.056578 0.256576
7.97477 1.89250 6.00260 -0.026061 0.023731 0.041926
7.65859 1.95561 13.02939 0.011070 -0.008460 0.015842
6.34807 2.30089 2.53032 -0.009573 0.026394 0.007763
6.42912 3.15709 9.60395 0.086027 -0.052939 0.201838
8.57548 4.32833 6.63677 -0.010598 -0.086723 -0.031165
9.02268 4.15774 13.72262 0.019546 0.012576 -0.009916
9.51132 3.20221 4.34874 0.052212 -0.032324 0.004693
9.23204 3.17467 11.40587 1.087591 -0.334897 -1.732115
6.98899 3.94268 4.55149 -0.044397 0.013023 0.015678
6.89228 4.23778 12.04831 0.009861 0.002030 -0.008857
7.40348 0.94330 8.42361 -0.098286 0.025351 0.086029
6.50570 0.96434 15.23659 -0.002791 -0.004559 -0.017737
4.96210 1.80524 7.91040 0.077612 0.018174 0.095620
3.83256 1.48322 15.49609 -0.006619 -0.004616 -0.030789
5.40975 4.75821 2.47045 -0.008109 -0.002331 -0.007246
5.73783 5.63544 10.25661 -0.192693 0.060673 -0.330494
8.05979 6.77225 5.88408 -0.032392 0.040282 0.008915
8.21398 6.98882 13.70142 0.061140 0.017607 -0.041565
6.38818 7.16377 2.51243 0.008897 0.017966 0.014767
6.32809 8.08806 9.62085 -0.014572 0.128483 -0.044806
8.67768 9.19784 6.59030 0.012285 -0.021895 0.022500
8.64599 9.52640 13.90753 0.004748 0.034095 0.004119
9.60864 8.12604 4.27782 0.060383 -0.026707 0.024120
9.13650 8.06737 11.37972 -0.691297 0.443442 1.628163
7.09137 8.85605 4.48321 -0.050845 0.036818 0.003659
6.76637 8.82084 12.15937 0.001141 -0.001428 -0.013054
7.57319 6.05444 8.42243 -0.024255 -0.005151 -0.000504
6.50621 5.66342 15.13658 -0.015464 -0.054627 -0.043716
5.07830 6.63346 7.82361 0.011932 0.022593 -0.042129
4.07718 5.72387 15.92521 -0.307616 0.087769 -0.184565
5.55541 3.38019 16.13946 0.076499 0.031274 -0.020519
5.25185 2.54607 13.58003 -0.024929 -0.026122 -0.052622
8.05931 7.56266 16.35252 -0.012109 -0.026385 -0.009498
1.18026 3.57730 15.79953 0.014609 0.013095 -0.003343
1.70977 6.25236 14.78692 0.121141 0.021079 0.094147
5.95250 5.35053 17.81065 0.091613 0.142074 -0.081422
3.50832 6.78185 18.71364 0.733293 -0.243534 1.722995
1.01464 1.08523 2.51103 0.002849 -0.016255 -0.013539
1.95568 2.89529 1.69761 0.007162 -0.015366 -0.005301
0.94436 5.95778 2.56480 0.010502 0.012144 -0.011940
2.05618 7.67303 1.65822 -0.000200 -0.016100 0.001119
5.78160 0.81113 2.52924 0.002143 -0.015166 -0.027725
6.72430 2.56641 1.67514 0.000155 -0.011971 0.003685
5.78424 5.68039 2.53562 0.012876 0.019716 -0.010873
6.77779 7.41649 1.65929 0.003920 -0.018463 0.004674
5.99646 2.17747 13.05452 0.026289 -0.014916 -0.039659
0.79746 0.10861 14.51893 -0.014909 -0.001017 0.004312
7.46790 8.32856 16.26470 0.007530 0.000090 0.009111
1.46891 2.64412 15.85304 0.014173 -0.023707 0.007493
1.26744 5.93873 15.59505 0.055281 -0.017035 0.078108
6.89762 5.24963 18.04855 -0.418971 0.070579 -0.097343
4.36406 6.29576 18.74648 -0.262280 0.212565 0.206746
3.34500 6.78062 17.78689 -0.513750 0.103005 -1.793746
-----------------------------------------------------------------------------------
total drift: 0.094681 0.028861 -0.005823
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.1591451771 eV
energy without entropy= -847.1707410176 energy(sigma->0) = -847.16301046
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.983 0.500 2.114
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.471 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.963 0.486 2.070
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.116
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
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 0.945 0.470 2.034
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 0.439 1.940
29 0.624 0.959 0.477 2.059
30 0.627 0.975 0.493 2.095
31 0.624 0.968 0.489 2.081
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 2.977 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 3.003 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.988 0.005 4.227
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
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 2.992 0.005 4.230
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 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.974 0.005 4.209
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.986 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.237 2.968 0.006 4.212
95 1.232 2.990 0.005 4.228
96 1.244 2.986 0.010 4.240
97 1.244 2.955 0.011 4.209
98 1.245 2.959 0.011 4.215
99 1.244 2.960 0.011 4.214
100 1.239 2.958 0.010 4.207
101 1.251 2.947 0.016 4.215
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 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 0.149 0.006 0.000 0.155
116 0.153 0.005 0.000 0.159
117 0.168 0.007 0.001 0.175
--------------------------------------------------
tot 108.14 239.32 16.12 363.57
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1066.098
User time (sec): 879.299
System time (sec): 186.799
Elapsed time (sec): 1068.293
Maximum memory used (kb): 942740.
Average memory used (kb): N/A
Minor page faults: 292850
Major page faults: 0
Voluntary context switches: 22769