./iterations/neb0_image01_iter52_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 13:34:25
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.589 0.619- 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 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 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.216 0.647- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.566 0.514 0.693- 94 1.63 92 1.63 100 1.64 95 1.64
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.297 0.186 0.552- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.595- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.068 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.384 0.689 0.566- 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 0.189 0.860 0.519- 14 1.63 12 1.64
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.917 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.926 0.427 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.152 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.845 0.717 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 1.68
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.669 0.580 0.645- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.679- 31 1.63 10 1.66
95 0.572 0.346 0.688- 30 1.62 31 1.64
96 0.539 0.260 0.579- 110 0.98 30 1.66
97 0.827 0.775 0.698- 112 0.97 24 1.64
98 0.122 0.367 0.674- 113 0.98 29 1.62
99 0.177 0.644 0.632- 114 0.97 10 1.63
100 0.609 0.553 0.759- 115 0.97 31 1.64
101 0.364 0.693 0.799- 116 0.97 117 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 0.616 0.223 0.557- 96 0.98
111 0.081 0.011 0.620- 45 0.98
112 0.767 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.132 0.609 0.667- 99 0.97
115 0.705 0.540 0.770- 100 0.97
116 0.451 0.645 0.801- 101 0.97
117 0.345 0.695 0.758- 101 0.98
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
0.302010270 0.087477680 0.608340630
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346286930 0.344095000 0.536049680
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.331794750 0.588566800 0.618510180
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347933520 0.837607300 0.539383660
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814809420 0.121286720 0.616683030
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840265150 0.352905640 0.535858120
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.818062990 0.654653580 0.649566020
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843287640 0.855386280 0.544403700
0.965453910 0.385766150 0.651264200
0.543473350 0.215619450 0.647340260
0.565774890 0.514337180 0.693040570
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297482910 0.185551950 0.551616920
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.361096720 0.434964670 0.594675470
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200275330 0.407223170 0.513043330
0.268303470 0.069554680 0.356021960
0.151573310 0.068345810 0.637581330
0.014977020 0.143995640 0.335854020
0.896960770 0.229375440 0.658703260
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.383876110 0.688611310 0.566496000
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377835340 0.945241040 0.590963090
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188811510 0.859806250 0.519268370
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.917348830 0.533891270 0.679908050
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786217110 0.201106740 0.556176860
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926447360 0.427048320 0.585693160
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707446590 0.435079610 0.514224900
0.759774050 0.096805540 0.359557990
0.667718760 0.098180870 0.650076180
0.509230030 0.185260820 0.337651730
0.393294550 0.152180430 0.661193870
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.844743120 0.717477170 0.584747860
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887744600 0.978189840 0.593557260
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694603050 0.905301490 0.518997600
0.777189760 0.621330640 0.359507640
0.668893840 0.579521250 0.645191860
0.521155360 0.680751250 0.333947090
0.418180720 0.586836910 0.679470330
0.572090410 0.346096540 0.688496980
0.538753660 0.259997380 0.579155900
0.826892600 0.775435790 0.697928370
0.121504830 0.366806800 0.674207740
0.177260710 0.643646160 0.632475790
0.609096680 0.552908840 0.758881790
0.364086270 0.693468170 0.799349020
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
0.615982820 0.223311890 0.556800310
0.081147110 0.011308540 0.619695310
0.766913770 0.854582710 0.694401540
0.150954890 0.270943980 0.676602200
0.132093420 0.608979080 0.666643380
0.704681290 0.539630510 0.769549320
0.451290210 0.645364390 0.800947190
0.344939500 0.694791430 0.758284770
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
0.30201027 0.08747768 0.60834063
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34628693 0.34409500 0.53604968
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33179475 0.58856680 0.61851018
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34793352 0.83760730 0.53938366
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81480942 0.12128672 0.61668303
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84026515 0.35290564 0.53585812
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81806299 0.65465358 0.64956602
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84328764 0.85538628 0.54440370
0.96545391 0.38576615 0.65126420
0.54347335 0.21561945 0.64734026
0.56577489 0.51433718 0.69304057
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29748291 0.18555195 0.55161692
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36109672 0.43496467 0.59467547
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20027533 0.40722317 0.51304333
0.26830347 0.06955468 0.35602196
0.15157331 0.06834581 0.63758133
0.01497702 0.14399564 0.33585402
0.89696077 0.22937544 0.65870326
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38387611 0.68861131 0.56649600
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37783534 0.94524104 0.59096309
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18881151 0.85980625 0.51926837
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91734883 0.53389127 0.67990805
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78621711 0.20110674 0.55617686
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92644736 0.42704832 0.58569316
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70744659 0.43507961 0.51422490
0.75977405 0.09680554 0.35955799
0.66771876 0.09818087 0.65007618
0.50923003 0.18526082 0.33765173
0.39329455 0.15218043 0.66119387
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84474312 0.71747717 0.58474786
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88774460 0.97818984 0.59355726
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69460305 0.90530149 0.51899760
0.77718976 0.62133064 0.35950764
0.66889384 0.57952125 0.64519186
0.52115536 0.68075125 0.33394709
0.41818072 0.58683691 0.67947033
0.57209041 0.34609654 0.68849698
0.53875366 0.25999738 0.57915590
0.82689260 0.77543579 0.69792837
0.12150483 0.36680680 0.67420774
0.17726071 0.64364616 0.63247579
0.60909668 0.55290884 0.75888179
0.36408627 0.69346817 0.79934902
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
0.61598282 0.22331189 0.55680031
0.08114711 0.01130854 0.61969531
0.76691377 0.85458271 0.69440154
0.15095489 0.27094398 0.67660220
0.13209342 0.60897908 0.66664338
0.70468129 0.53963051 0.76954932
0.45129021 0.64536439 0.80094719
0.34493950 0.69479143 0.75828477
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94288471 0.85241051 14.25200961
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37433066 3.35297179 12.55840037
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23311422 5.73518324 14.49025857
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.39037556 8.16191357 12.63650778
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93976373 1.18185661 14.44745269
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18781251 3.43882549 12.55391256
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.97146755 6.37915397 15.21782486
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21726462 8.33515764 12.75411567
9.40769184 3.75902881 15.25760927
5.29577823 2.10106492 15.16568046
5.51309158 5.01186607 16.23633270
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.89876867 1.80807758 12.92310468
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51864199 4.23843493 13.93186662
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95154690 3.96811288 12.01941496
2.61443487 0.67776306 8.34076855
1.47697884 0.66598344 14.93705137
0.14594088 1.40313959 7.86828051
8.74027277 2.23510769 15.43188919
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.74061166 6.71004896 13.27168701
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68174846 9.21073117 13.84489416
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83983977 8.37822724 12.16525321
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93894055 5.20240738 15.92866822
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66115111 1.95964843 13.02993350
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02759954 4.16129549 13.72143193
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89358596 4.23955495 12.04709641
7.40348147 0.94330416 8.42360953
6.50646527 0.95670582 15.22977672
4.96210037 1.80524071 7.91039668
3.83238795 1.48289481 15.49023840
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.23144728 6.99132714 13.69928574
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.65046746 9.53179482 13.90566955
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76843439 8.82154742 12.15890969
7.57318572 6.05444458 8.42242995
6.51791562 5.64704051 15.11534843
5.07830460 6.63345802 7.82360556
4.07488675 5.71832664 15.91841346
5.57463202 3.37247544 16.12988693
5.24978806 2.53349767 13.56827910
8.05750610 7.55609448 16.35084252
1.18398195 3.57428284 15.79512319
1.72728508 6.27189415 14.81744042
5.93523296 5.38772067 17.77883973
3.54777312 6.75737576 18.72689305
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
6.00233371 2.17602252 13.04453949
0.79072341 0.11019403 14.51802342
7.47305319 8.32732739 16.26821707
1.47095275 2.64016484 15.85121983
1.28716055 5.93408703 15.61790778
6.86663999 5.25833237 18.02875521
4.39751622 6.28863713 18.76433446
3.36120087 6.77027003 17.76485294
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426149. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12083. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 1351 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4231629E+04 (-0.2386355E+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 = 45906.71902020
-Hartree energ DENC = -76012.24473233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.80744189
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00776998
eigenvalues EBANDS = -1935.70440045
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.62947573 eV
energy without entropy = 4231.63724572 energy(sigma->0) = 4231.63206573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662309E+04 (-0.4559283E+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 = 45906.71902020
-Hartree energ DENC = -76012.24473233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.80744189
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02078063
eigenvalues EBANDS = -6598.04167109
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.67924430 eV
energy without entropy = -430.70002493 energy(sigma->0) = -430.68617117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128047E+03 (-0.5105907E+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 = 45906.71902020
-Hartree energ DENC = -76012.24473233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.80744189
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01227818
eigenvalues EBANDS = -7110.83788663
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.48396229 eV
energy without entropy = -943.49624047 energy(sigma->0) = -943.48805502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1221169E+02 (-0.1216618E+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 = 45906.71902020
-Hartree energ DENC = -76012.24473233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.80744189
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01219373
eigenvalues EBANDS = -7123.04949561
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.69565572 eV
energy without entropy = -955.70784945 energy(sigma->0) = -955.69972030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4012031E+00 (-0.4006513E+00)
number of electron 559.9999936 magnetization
augmentation part 51.8854492 magnetization
Broyden mixing:
rms(total) = 0.81240E+01 rms(broyden)= 0.81184E+01
rms(prec ) = 0.84357E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.71902020
-Hartree energ DENC = -76012.24473233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.80744189
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01217214
eigenvalues EBANDS = -7123.45067710
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.09685880 eV
energy without entropy = -956.10903094 energy(sigma->0) = -956.10091618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080552E+03 (-0.4710009E+02)
number of electron 559.9999949 magnetization
augmentation part 42.2410917 magnetization
Broyden mixing:
rms(total) = 0.37630E+01 rms(broyden)= 0.37607E+01
rms(prec ) = 0.37957E+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 = 45906.71902020
-Hartree energ DENC = -77317.12142511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.78173141
PAW double counting = 45911.16743475 -45514.53069862
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5770.78646044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.04163101 eV
energy without entropy = -848.05322682 energy(sigma->0) = -848.04549628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4653143E+00 (-0.1437213E+01)
number of electron 559.9999950 magnetization
augmentation part 41.5627372 magnetization
Broyden mixing:
rms(total) = 0.14618E+01 rms(broyden)= 0.14616E+01
rms(prec ) = 0.14898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
1.2791 1.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.71902020
-Hartree energ DENC = -77525.06242947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.93097914
PAW double counting = 65564.98719813 -65168.01600231
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.86384919
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.57631667 eV
energy without entropy = -847.58791251 energy(sigma->0) = -847.58018195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3362340E+00 (-0.9537964E-01)
number of electron 559.9999950 magnetization
augmentation part 41.7761526 magnetization
Broyden mixing:
rms(total) = 0.59273E+00 rms(broyden)= 0.59272E+00
rms(prec ) = 0.60999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5585
1.0864 1.0864 2.5026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.71902020
-Hartree energ DENC = -77622.10470381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.91322646
PAW double counting = 75617.45135055 -75220.53417249
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.41357041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.24008268 eV
energy without entropy = -847.25167852 energy(sigma->0) = -847.24394796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4492568E-01 (-0.4108567E-01)
number of electron 559.9999950 magnetization
augmentation part 41.7015072 magnetization
Broyden mixing:
rms(total) = 0.85768E-01 rms(broyden)= 0.85725E-01
rms(prec ) = 0.96252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5027
2.5209 1.0379 1.0379 1.4141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.71902020
-Hartree energ DENC = -77746.15735329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.82813200
PAW double counting = 83463.88824084 -83067.54546766
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.65649591
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19515700 eV
energy without entropy = -847.20675284 energy(sigma->0) = -847.19902228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.6628533E-02 (-0.7066536E-02)
number of electron 559.9999950 magnetization
augmentation part 41.6581633 magnetization
Broyden mixing:
rms(total) = 0.58801E-01 rms(broyden)= 0.58772E-01
rms(prec ) = 0.67010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3869
2.5546 1.6723 1.0274 1.0274 0.6528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.71902020
-Hartree energ DENC = -77769.29058086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37926792
PAW double counting = 83014.28052032 -82617.90090213
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5339.11787781
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20178553 eV
energy without entropy = -847.21338137 energy(sigma->0) = -847.20565081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1327035E-03 (-0.6446744E-03)
number of electron 559.9999950 magnetization
augmentation part 41.6717234 magnetization
Broyden mixing:
rms(total) = 0.33216E-01 rms(broyden)= 0.33213E-01
rms(prec ) = 0.42050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
2.4999 2.2598 1.0306 1.0306 1.0210 1.0210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.71902020
-Hartree energ DENC = -77779.95830963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.48261425
PAW double counting = 82804.18317869 -82407.72185394
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.63506923
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20165283 eV
energy without entropy = -847.21324867 energy(sigma->0) = -847.20551811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1522200E-02 (-0.7077398E-03)
number of electron 559.9999950 magnetization
augmentation part 41.6723677 magnetization
Broyden mixing:
rms(total) = 0.11720E-01 rms(broyden)= 0.11707E-01
rms(prec ) = 0.20733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5050
2.9576 2.5200 1.1473 1.1473 0.9003 0.9312 0.9312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.71902020
-Hartree energ DENC = -77796.86298881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62163683
PAW double counting = 82484.82315736 -82088.29532397
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5311.93744347
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20317502 eV
energy without entropy = -847.21477087 energy(sigma->0) = -847.20704031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3397264E-02 (-0.4303987E-03)
number of electron 559.9999950 magnetization
augmentation part 41.6775607 magnetization
Broyden mixing:
rms(total) = 0.13439E-01 rms(broyden)= 0.13433E-01
rms(prec ) = 0.17551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
3.1313 2.5405 1.1494 1.1494 1.1450 1.1450 0.8848 0.8848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.71902020
-Hartree energ DENC = -77809.30164253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69189532
PAW double counting = 82389.75502807 -81993.17919309
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5299.62044709
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20657229 eV
energy without entropy = -847.21816813 energy(sigma->0) = -847.21043757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.3948664E-02 (-0.2794988E-03)
number of electron 559.9999950 magnetization
augmentation part 41.6768419 magnetization
Broyden mixing:
rms(total) = 0.94046E-02 rms(broyden)= 0.93963E-02
rms(prec ) = 0.12277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6024
3.5053 2.4379 2.2393 1.1349 1.1349 0.8967 1.0301 1.0211 1.0211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.71902020
-Hartree energ DENC = -77816.46275616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71787245
PAW double counting = 82437.89420301 -82041.31812096
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5292.48950632
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21052095 eV
energy without entropy = -847.22211680 energy(sigma->0) = -847.21438623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4904854E-02 (-0.1234938E-03)
number of electron 559.9999950 magnetization
augmentation part 41.6748166 magnetization
Broyden mixing:
rms(total) = 0.36377E-02 rms(broyden)= 0.36315E-02
rms(prec ) = 0.53981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7137
4.8217 2.7758 2.4843 1.0784 1.0784 1.0856 1.0856 0.9237 0.9237 0.8796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.71902020
-Hartree energ DENC = -77825.09027498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75188216
PAW double counting = 82538.31841879 -82141.75028074
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5283.89295807
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21542581 eV
energy without entropy = -847.22702165 energy(sigma->0) = -847.21929109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2180607E-02 (-0.4049756E-04)
number of electron 559.9999950 magnetization
augmentation part 41.6735335 magnetization
Broyden mixing:
rms(total) = 0.36608E-02 rms(broyden)= 0.36594E-02
rms(prec ) = 0.43253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7129
5.3391 2.8257 2.4710 1.0176 1.0176 1.0260 1.0260 1.1734 1.1326 0.9595
0.8540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.71902020
-Hartree energ DENC = -77829.12169099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75647048
PAW double counting = 82552.51372503 -82155.94956444
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5279.86433352
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21760641 eV
energy without entropy = -847.22920226 energy(sigma->0) = -847.22147170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1049218E-02 (-0.1926492E-04)
number of electron 559.9999950 magnetization
augmentation part 41.6737104 magnetization
Broyden mixing:
rms(total) = 0.24793E-02 rms(broyden)= 0.24777E-02
rms(prec ) = 0.29485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7291
5.6576 2.8282 2.4569 1.3451 1.3451 1.2712 1.0553 1.0553 0.8761 0.8761
0.9910 0.9910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.71902020
-Hartree energ DENC = -77830.22018558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75169361
PAW double counting = 82537.37580691 -82140.81227569
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.76148191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21865563 eV
energy without entropy = -847.23025148 energy(sigma->0) = -847.22252091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2337
total energy-change (2. order) :-0.7253748E-03 (-0.2683120E-05)
number of electron 559.9999950 magnetization
augmentation part 41.6739458 magnetization
Broyden mixing:
rms(total) = 0.13445E-02 rms(broyden)= 0.13442E-02
rms(prec ) = 0.17132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8733
6.9047 3.2404 2.5452 2.4688 0.9675 0.9675 1.1779 1.1779 1.0430 1.0430
0.8680 0.9745 0.9745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.71902020
-Hartree energ DENC = -77830.89275149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74845573
PAW double counting = 82526.67432461 -82130.11159864
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.08559825
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21938101 eV
energy without entropy = -847.23097685 energy(sigma->0) = -847.22324629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.5540082E-03 (-0.4079575E-05)
number of electron 559.9999950 magnetization
augmentation part 41.6743008 magnetization
Broyden mixing:
rms(total) = 0.72645E-03 rms(broyden)= 0.72573E-03
rms(prec ) = 0.87049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8600
7.0975 3.4128 2.6093 2.4802 1.2465 1.2465 0.9875 0.9875 1.0311 1.0311
0.8694 0.8694 1.0854 1.0854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.71902020
-Hartree energ DENC = -77831.60251328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74576101
PAW double counting = 82519.55258802 -82122.99063400
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.37292381
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21993502 eV
energy without entropy = -847.23153086 energy(sigma->0) = -847.22380030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.9288558E-04 (-0.3244015E-05)
number of electron 559.9999950 magnetization
augmentation part 41.6740181 magnetization
Broyden mixing:
rms(total) = 0.68644E-03 rms(broyden)= 0.68527E-03
rms(prec ) = 0.76183E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8178
7.3424 3.5388 2.7992 2.4766 1.2596 1.2596 0.9832 0.9832 1.1223 1.1223
0.9118 0.9118 0.9511 0.8026 0.8026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.71902020
-Hartree energ DENC = -77831.73433383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74866209
PAW double counting = 82521.10354949 -82124.54143737
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.24425532
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22002790 eV
energy without entropy = -847.23162374 energy(sigma->0) = -847.22389318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3323359E-04 (-0.3296615E-06)
number of electron 559.9999950 magnetization
augmentation part 41.6741660 magnetization
Broyden mixing:
rms(total) = 0.59136E-03 rms(broyden)= 0.59132E-03
rms(prec ) = 0.64000E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8227
7.4034 3.7491 2.8168 2.4508 1.6017 1.2723 1.2723 1.0548 1.0548 0.8607
0.9000 0.9000 0.9740 0.9740 0.9395 0.9395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.71902020
-Hartree energ DENC = -77831.78233705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74835939
PAW double counting = 82520.43102361 -82123.86785858
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.19703555
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22006113 eV
energy without entropy = -847.23165698 energy(sigma->0) = -847.22392642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2024873E-04 (-0.2090195E-06)
number of electron 559.9999950 magnetization
augmentation part 41.6741978 magnetization
Broyden mixing:
rms(total) = 0.27036E-03 rms(broyden)= 0.27024E-03
rms(prec ) = 0.30555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9031
7.8272 4.6768 2.9296 2.4959 2.2196 1.2496 1.2496 0.9868 0.9868 1.0125
1.0125 1.0248 1.0248 0.8656 0.8656 0.9624 0.9624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.71902020
-Hartree energ DENC = -77831.82479881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74895939
PAW double counting = 82522.61943330 -82126.05571264
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.15574966
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22008138 eV
energy without entropy = -847.23167723 energy(sigma->0) = -847.22394666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8405921E-05 (-0.1618270E-06)
number of electron 559.9999950 magnetization
augmentation part 41.6741978 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45906.71902020
-Hartree energ DENC = -77831.88738802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74956134
PAW double counting = 82523.16353916 -82126.59954211
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.09404720
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22008979 eV
energy without entropy = -847.23168563 energy(sigma->0) = -847.22395507
--------------------------------------------------------------------------------------------------------
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 -90.3123 2 -90.3004 3 -90.2483 4 -89.9475 5 -90.0644
6 -90.2176 7 -90.4285 8 -90.1755 9 -90.2392 10 -90.2316
11 -89.9183 12 -90.4440 13 -90.2043 14 -90.3799 15 -90.4619
16 -90.2816 17 -91.1957 18 -89.9640 19 -90.4054 20 -90.1892
21 -90.4790 22 -90.2445 23 -90.1698 24 -90.6563 25 -89.9413
26 -90.5930 27 -90.1824 28 -91.2018 29 -90.7875 30 -90.7068
31 -90.5057 32 -75.4322 33 -76.3256 34 -76.1500 35 -76.0037
36 -76.4476 37 -76.1248 38 -76.1408 39 -75.9573 40 -76.0571
41 -76.2445 42 -76.0648 43 -75.7014 44 -76.1980 45 -76.3177
46 -76.1987 47 -76.7570 48 -75.4618 49 -75.9669 50 -76.0996
51 -76.2105 52 -76.4117 53 -76.2001 54 -76.1578 55 -76.2231
56 -76.0438 57 -76.3604 58 -76.0437 59 -76.3611 60 -76.1165
61 -76.0680 62 -76.5083 63 -75.4643 64 -76.5231 65 -76.1322
66 -76.9477 67 -76.5033 68 -76.4361 69 -76.1145 70 -76.6065
71 -76.0672 72 -76.3774 73 -76.0524 74 -76.5567 75 -76.2762
76 -76.7924 77 -76.2929 78 -76.4040 79 -75.4914 80 -76.1149
81 -76.0853 82 -76.5176 83 -76.4839 84 -76.2493 85 -76.1583
86 -76.9606 87 -76.0419 88 -76.5390 89 -76.0339 90 -76.4979
91 -76.1789 92 -76.2919 93 -76.1890 94 -76.3328 95 -76.6154
96 -76.6082 97 -76.2964 98 -76.4056 99 -76.0739 100 -76.4376
101 -74.6954 102 -38.9199 103 -40.6564 104 -38.9553 105 -40.6041
106 -38.9377 107 -40.7088 108 -38.9666 109 -40.6859 110 -40.5013
111 -40.3246 112 -40.5653 113 -40.2957 114 -40.1845 115 -40.6681
116 -38.6639 117 -38.6727
E-fermi : -1.2078 XC(G=0): -6.1504 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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279 -2.4196 2.00000
280 -1.3761 1.99992
281 2.5486 -0.00000
282 3.1393 -0.00000
283 3.6261 -0.00000
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286 4.4689 0.00000
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299 5.4495 0.00000
300 5.4841 0.00000
301 5.5897 0.00000
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304 5.7134 0.00000
305 5.8499 0.00000
306 5.9084 0.00000
307 5.9895 0.00000
308 6.0314 0.00000
309 6.0862 0.00000
310 6.1181 0.00000
311 6.1891 0.00000
312 6.2220 0.00000
313 6.2518 0.00000
314 6.2648 0.00000
315 6.3361 0.00000
316 6.3478 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 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.413 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.200 0.018 0.073 -0.082 -0.008 -0.032
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0.200 -0.117 5.978 0.057 -0.119 -1.968 -0.014 0.046
0.018 -0.012 0.057 6.440 0.023 -0.014 -2.147 -0.010
0.073 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57576.16621 57511.04356-69180.67935 -101.85673 439.90265 -167.63599
Hartree 67510.24636 67212.42809-56890.66715 -7.17048 465.70160 -109.90354
E(xc) -2610.91964 -2609.42293 -2611.02298 0.54118 -0.15261 -0.34750
Local ************************118168.65877 110.78529 -924.73781 248.09198
n-local -800.07127 -795.35034 -780.80995 -10.95279 -4.13630 -0.19151
augment 335.31679 332.15776 329.62616 1.13720 1.57477 1.88582
Kinetic 10530.90459 10479.13805 10439.43076 15.15848 23.70838 26.79702
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.7746785 -24.7840790 -41.8665332 7.6421580 1.8606868 -1.3037197
in kB -12.8020635 -17.8505256 -30.1540204 5.5042004 1.3401441 -0.9389932
external PRESSURE = -20.2688698 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.488E+01 0.111E+02 0.734E+02 -.441E+01 -.103E+02 -.733E+02 -.453E+00 -.753E+00 -.342E-01 -.226E-04 -.117E-03 -.244E-03
0.234E+01 0.783E+01 0.231E+03 -.250E+01 -.762E+01 -.231E+03 0.769E-01 -.258E+00 -.307E+00 -.176E-04 -.572E-04 0.170E-03
0.449E+02 0.564E+02 -.459E+03 -.449E+02 -.575E+02 0.458E+03 -.132E-01 0.104E+01 0.341E+00 0.686E-05 -.298E-03 0.422E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.929E-04 -.355E-04 0.171E-03
0.183E+02 0.888E-01 -.776E+02 -.155E+02 0.132E+01 0.782E+02 -.287E+01 -.872E+00 -.112E+01 -.937E-04 -.692E-04 -.460E-03
0.814E+01 0.284E+00 0.375E+03 -.797E+01 -.100E+00 -.375E+03 -.188E+00 -.170E+00 0.291E+00 -.700E-04 -.362E-04 0.373E-03
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0.788E+02 0.866E+02 -.866E+03 -.817E+02 -.707E+02 0.897E+03 0.287E+01 -.159E+02 -.310E+02 0.279E-03 -.610E-03 0.870E-03
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0.902E+02 -.464E+02 0.892E+03 -.116E+03 0.420E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.247E-03 -.330E-03 0.131E-03
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0.681E+02 -.483E+02 0.908E+03 -.895E+02 0.416E+02 -.933E+03 0.214E+02 0.665E+01 0.249E+02 0.305E-04 -.269E-03 -.782E-04
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.217E-04 0.658E-04 -.216E-03
-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.168E-04 -.489E-05 -.150E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.554E-05 -.614E-04 -.217E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.156E-04 0.359E-05 0.145E-04
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.947E-05 0.720E-04 -.113E-03
-.352E+02 0.369E+02 -.269E+02 0.411E+02 -.396E+02 0.226E+02 -.587E+01 0.276E+01 0.432E+01 -.200E-04 -.465E-04 0.248E-04
0.456E+02 0.544E+02 -.972E+02 -.514E+02 -.590E+02 0.939E+02 0.582E+01 0.463E+01 0.329E+01 -.126E-04 -.113E-03 0.755E-04
0.466E+02 -.767E+02 -.146E+03 -.515E+02 0.834E+02 0.146E+03 0.492E+01 -.669E+01 0.441E+00 -.921E-04 -.956E-05 0.137E-03
-.258E+02 0.752E+02 -.164E+03 0.284E+02 -.829E+02 0.165E+03 -.257E+01 0.773E+01 -.585E+00 0.467E-04 -.593E-04 0.275E-03
0.321E+02 -.559E+00 -.203E+03 -.359E+02 -.217E+01 0.210E+03 0.392E+01 0.273E+01 -.676E+01 0.198E-05 0.562E-04 0.368E-03
-.875E+02 0.102E+02 -.165E+03 0.952E+02 -.112E+02 0.168E+03 -.787E+01 0.989E+00 -.237E+01 -.424E-04 0.756E-04 0.125E-03
-.559E+02 0.239E+02 -.123E+03 0.635E+02 -.280E+02 0.123E+03 -.733E+01 0.401E+01 -.535E+00 -.165E-03 0.875E-04 0.119E-03
0.344E+02 -.241E+02 -.549E+02 -.361E+02 0.243E+02 0.473E+02 0.171E+01 -.201E+00 0.788E+01 -.610E-04 0.673E-04 0.282E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.187E+02 0.102E+03 0.192E-12 -.409E-12 0.117E-11 0.138E+03 0.187E+02 -.102E+03 -.575E-03 0.893E-03 0.259E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.017993 0.087394 0.062886
3.65212 1.18156 7.18930 -0.085437 -0.053619 -0.085954
2.94288 0.85241 14.25201 -0.002457 0.008570 0.004093
0.98910 3.84707 3.50002 -0.006872 -0.017584 -0.037501
0.92085 3.69558 10.83033 -0.024880 0.535736 -0.562117
3.43530 3.58730 5.34971 -0.010924 0.012920 -0.088314
3.37433 3.35297 12.55840 -0.025241 0.001854 0.025360
1.26609 6.12413 8.94221 -0.112306 -0.225393 0.233351
3.70954 6.05660 7.17783 -0.032923 0.002458 0.033446
3.23311 5.73518 14.49026 0.002353 -0.029897 -0.059979
1.11662 8.70475 3.42756 0.001003 -0.009475 -0.045425
0.87078 8.50959 10.85368 0.420838 -0.243016 -0.027503
3.51474 8.46827 5.34655 -0.020494 -0.031954 -0.097384
3.39038 8.16191 12.63651 -0.024269 0.013780 0.009071
6.09869 1.66134 9.05363 0.035157 -0.040909 -0.234271
8.48284 0.93746 7.21389 0.067391 -0.037201 -0.120612
7.93976 1.18186 14.44745 -0.004197 0.004831 0.015417
5.82459 3.56938 3.47336 0.043848 -0.007559 -0.018304
5.85726 4.11193 10.79327 -0.255050 0.861105 -0.192530
8.26296 3.36034 5.36980 0.008991 0.068220 -0.092747
8.18781 3.43883 12.55391 0.000293 -0.002620 0.008923
6.17059 6.58832 9.01652 -0.060019 -0.082798 0.100488
8.54518 5.86533 7.14066 0.074040 0.015166 0.010737
7.97147 6.37915 15.21782 -0.015081 -0.033267 -0.026622
5.89578 8.44666 3.45139 0.049357 -0.009084 -0.001670
5.76001 8.98597 10.84576 0.403348 -0.649955 0.565273
8.36136 8.25931 5.29831 0.010832 0.003404 -0.111967
8.21726 8.33516 12.75412 0.005400 -0.011571 -0.006107
9.40769 3.75903 15.25761 0.002132 -0.013072 -0.000619
5.29578 2.10106 15.16568 0.024887 0.023206 -0.022275
5.51309 5.01187 16.23633 0.138033 -0.002341 0.058397
0.70693 0.14143 2.41478 -0.017020 -0.015293 0.023260
0.80354 0.27316 10.26625 -0.104539 -0.018647 -0.010531
2.94701 2.33916 6.28181 0.005282 0.006388 0.038291
2.89877 1.80808 12.92310 -0.016966 0.007537 -0.020961
1.51405 2.61122 2.51433 0.000431 0.037795 0.012485
1.53129 2.68814 9.71572 -0.029115 -0.173923 -0.065656
4.08418 4.76374 6.26957 0.021041 -0.068061 -0.004731
3.51864 4.23843 13.93187 -0.023990 0.038275 -0.014520
4.54227 3.00340 4.30632 0.031752 -0.020705 0.013302
4.37915 3.64663 11.25426 -0.473427 -0.665767 1.131707
2.17960 4.23687 4.54798 -0.037176 0.019688 0.022311
1.95155 3.96811 12.01941 0.004815 -0.001266 -0.012196
2.61443 0.67776 8.34077 0.025151 -0.005436 -0.011113
1.47698 0.66598 14.93705 -0.001005 -0.003867 -0.001777
0.14594 1.40314 7.86828 -0.034576 0.025454 -0.018025
8.74027 2.23511 15.43189 0.002322 0.005710 -0.003266
0.50429 5.06347 2.56386 -0.008815 -0.017915 0.024690
0.70026 5.12930 10.09721 -0.299667 0.177451 -0.495264
3.01379 7.22496 6.27768 -0.012658 0.050177 -0.006464
3.74061 6.71005 13.27169 -0.024457 -0.009656 -0.000692
1.62502 7.42434 2.49227 0.003129 0.007141 0.025214
1.41301 7.57706 9.64875 -0.045921 0.132031 0.012149
4.11910 9.66193 6.27926 0.020877 -0.022517 0.027767
3.68175 9.21073 13.84489 -0.007376 -0.000314 -0.013709
4.65353 7.88023 4.34164 0.014662 0.004425 0.033646
4.29534 8.47306 11.32413 0.154346 -0.074108 0.015558
2.28489 9.10392 4.49575 -0.011310 0.025693 0.036494
1.83984 8.37823 12.16525 0.018936 -0.022033 0.012747
2.70938 5.61923 8.39061 0.069964 0.018482 -0.070602
0.28934 6.25201 7.65414 -0.017931 0.064064 -0.082507
8.93894 5.20241 15.92867 -0.015011 -0.001962 0.002543
5.44646 9.61874 2.44216 0.012232 -0.011127 0.015452
5.61774 0.77526 10.33697 0.066505 -0.057581 0.258541
7.97477 1.89250 6.00260 -0.025787 0.022797 0.043411
7.66115 1.95965 13.02993 0.005370 0.014684 -0.003966
6.34807 2.30089 2.53032 -0.009625 0.026560 0.008113
6.42912 3.15709 9.60395 0.085230 -0.053111 0.204571
8.57548 4.32833 6.63677 -0.011160 -0.087483 -0.030966
9.02760 4.16130 13.72143 0.022517 0.001061 0.006569
9.51132 3.20221 4.34874 0.051552 -0.032674 0.005560
9.23204 3.17467 11.40587 1.103678 -0.330945 -1.744918
6.98899 3.94268 4.55149 -0.044028 0.012754 0.016399
6.89359 4.23955 12.04710 -0.000404 0.004729 0.000967
7.40348 0.94330 8.42361 -0.098715 0.025756 0.087401
6.50647 0.95671 15.22978 0.010243 -0.008913 -0.017388
4.96210 1.80524 7.91040 0.078367 0.018284 0.097243
3.83239 1.48289 15.49024 -0.013961 0.010318 -0.008188
5.40975 4.75821 2.47045 -0.008073 -0.002753 -0.006761
5.73783 5.63544 10.25661 -0.197470 0.060638 -0.330535
8.05979 6.77225 5.88408 -0.032800 0.040286 0.009214
8.23145 6.99133 13.69929 0.016288 0.010352 -0.002054
6.38818 7.16377 2.51243 0.008844 0.018248 0.015313
6.32809 8.08806 9.62085 -0.015116 0.129397 -0.044096
8.67768 9.19784 6.59030 0.012308 -0.020378 0.023885
8.65047 9.53179 13.90567 0.015874 -0.005895 -0.010440
9.60864 8.12604 4.27782 0.059776 -0.026634 0.024890
9.13650 8.06737 11.37972 -0.655062 0.475962 1.595533
7.09137 8.85605 4.48321 -0.050430 0.036936 0.004474
6.76843 8.82155 12.15891 0.006023 -0.004019 0.004494
7.57319 6.05444 8.42243 -0.025925 -0.005214 0.000855
6.51792 5.64704 15.11535 0.010929 -0.001392 -0.041850
5.07830 6.63346 7.82361 0.012919 0.022773 -0.041178
4.07489 5.71833 15.91841 -0.063094 0.024440 -0.022551
5.57463 3.37248 16.12989 0.008496 0.004115 -0.047127
5.24979 2.53350 13.56828 -0.010406 -0.035676 -0.013590
8.05751 7.55609 16.35084 -0.005370 -0.017497 0.008091
1.18398 3.57428 15.79512 0.010982 -0.001292 -0.002242
1.72729 6.27189 14.81744 0.012540 -0.007231 0.015170
5.93523 5.38772 17.77884 -0.064623 0.052181 -0.100752
3.54777 6.75738 18.72689 -0.359407 0.185127 -0.191073
1.01464 1.08523 2.51103 0.002809 -0.016209 -0.013832
1.95568 2.89529 1.69761 0.007089 -0.015314 -0.005723
0.94436 5.95778 2.56480 0.010512 0.012264 -0.012316
2.05618 7.67303 1.65822 -0.000194 -0.016267 0.000559
5.78160 0.81113 2.52924 0.002028 -0.015242 -0.028015
6.72430 2.56641 1.67514 0.000040 -0.011976 0.003432
5.78424 5.68039 2.53562 0.012774 0.019834 -0.011198
6.77779 7.41649 1.65929 0.003736 -0.018518 0.004244
6.00233 2.17602 13.04454 -0.001265 -0.006402 -0.017448
0.79072 0.11019 14.51802 -0.002623 -0.000623 0.000044
7.47305 8.32733 16.26822 -0.008808 -0.002844 -0.004488
1.47095 2.64016 15.85122 0.003314 0.002819 0.000279
1.28716 5.93409 15.61791 0.056148 0.001649 0.045330
6.86664 5.25833 18.02876 -0.094990 0.034426 0.023358
4.39752 6.28864 18.76433 0.242085 -0.094612 0.027594
3.36120 6.77027 17.76485 0.030630 0.003259 0.306015
-----------------------------------------------------------------------------------
total drift: 0.103705 0.029854 0.010358
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2200897890 eV
energy without entropy= -847.2316856332 energy(sigma->0) = -847.22395507
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.150
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.968 0.490 2.081
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.622 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 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.468 2.031
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.501 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.440 1.941
29 0.624 0.959 0.477 2.060
30 0.627 0.974 0.491 2.092
31 0.625 0.969 0.490 2.084
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 2.999 0.006 4.241
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.988 0.006 4.227
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 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 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.984 0.006 4.230
93 1.231 3.007 0.005 4.242
94 1.238 2.972 0.006 4.216
95 1.233 2.988 0.005 4.226
96 1.244 2.986 0.010 4.240
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.243 2.961 0.011 4.215
100 1.240 2.962 0.010 4.212
101 1.250 2.934 0.015 4.199
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.146 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.156 0.006 0.000 0.163
117 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 108.13 239.31 16.12 363.56
total amount of memory used by VASP MPI-rank0 426149. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12083. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1014.683
User time (sec): 829.008
System time (sec): 185.676
Elapsed time (sec): 1016.382
Maximum memory used (kb): 943248.
Average memory used (kb): N/A
Minor page faults: 304087
Major page faults: 0
Voluntary context switches: 22230