iterations/neb0_image01_iter44_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 10:20:54
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.127 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.375 0.121 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.102 0.395 0.149- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.095 0.379 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.353 0.368 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.346 0.344 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.130 0.628 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.381 0.622 0.306- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.588 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.115 0.893 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.089 0.873 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.361 0.869 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.348 0.838 0.539- 51 1.62 55 1.63 57 1.63 59 1.63
15 0.626 0.170 0.386- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.871 0.096 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.815 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.598 0.366 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.601 0.422 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.848 0.345 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.840 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.633 0.676 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.877 0.602 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.655 0.650- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.605 0.867 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.591 0.922 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.858 0.848 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.843 0.855 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.543 0.216 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.566 0.515 0.693- 92 1.63 94 1.63 100 1.64 95 1.65
32 0.073 0.015 0.103- 102 1.00 11 1.61
33 0.082 0.028 0.438- 12 1.62 1 1.63
34 0.302 0.240 0.268- 2 1.63 6 1.63
35 0.298 0.186 0.552- 3 1.64 7 1.66
36 0.155 0.268 0.107- 103 0.97 4 1.67
37 0.157 0.276 0.415- 1 1.62 5 1.62
38 0.419 0.489 0.268- 9 1.62 6 1.63
39 0.361 0.435 0.595- 10 1.62 7 1.64
40 0.466 0.308 0.184- 6 1.63 18 1.63
41 0.449 0.374 0.480- 19 1.62 7 1.67
42 0.224 0.435 0.194- 6 1.63 4 1.63
43 0.200 0.407 0.513- 5 1.60 7 1.64
44 0.268 0.070 0.356- 1 1.63 2 1.63
45 0.152 0.068 0.638- 111 0.98 3 1.63
46 0.015 0.144 0.336- 16 1.62 1 1.62
47 0.897 0.229 0.659- 17 1.65 29 1.67
48 0.052 0.520 0.109- 104 1.00 4 1.61
49 0.072 0.526 0.431- 5 1.63 8 1.63
50 0.309 0.741 0.268- 9 1.63 13 1.63
51 0.383 0.688 0.566- 14 1.62 10 1.64
52 0.167 0.762 0.106- 105 0.97 11 1.67
53 0.145 0.778 0.412- 12 1.62 8 1.62
54 0.423 0.992 0.268- 2 1.63 13 1.63
55 0.378 0.945 0.591- 3 1.62 14 1.63
56 0.478 0.809 0.185- 13 1.63 25 1.63
57 0.441 0.870 0.483- 26 1.62 14 1.63
58 0.234 0.934 0.192- 13 1.62 11 1.63
59 0.189 0.861 0.519- 14 1.63 12 1.64
60 0.278 0.577 0.358- 8 1.63 9 1.63
61 0.030 0.642 0.327- 23 1.62 8 1.62
62 0.917 0.534 0.680- 29 1.66 24 1.68
63 0.559 0.987 0.104- 106 1.00 25 1.61
64 0.577 0.080 0.441- 26 1.62 15 1.63
65 0.818 0.194 0.256- 16 1.62 20 1.62
66 0.786 0.201 0.556- 21 1.64 17 1.64
67 0.651 0.236 0.108- 107 0.97 18 1.67
68 0.660 0.324 0.410- 15 1.63 19 1.63
69 0.880 0.444 0.283- 23 1.62 20 1.62
70 0.926 0.427 0.586- 21 1.61 29 1.63
71 0.976 0.329 0.186- 20 1.62 4 1.62
72 0.947 0.326 0.487- 21 1.57 5 1.63
73 0.717 0.405 0.194- 20 1.62 18 1.63
74 0.707 0.435 0.514- 21 1.60 19 1.63
75 0.760 0.097 0.360- 15 1.62 16 1.62
76 0.668 0.099 0.650- 17 1.65 30 1.67
77 0.509 0.185 0.338- 15 1.62 2 1.62
78 0.393 0.152 0.661- 30 1.62 3 1.65
79 0.555 0.488 0.105- 108 1.00 18 1.61
80 0.589 0.578 0.438- 19 1.62 22 1.62
81 0.827 0.695 0.251- 23 1.62 27 1.63
82 0.844 0.717 0.585- 28 1.64 24 1.66
83 0.656 0.735 0.107- 109 0.97 25 1.66
84 0.649 0.830 0.411- 26 1.62 22 1.62
85 0.891 0.944 0.281- 16 1.62 27 1.63
86 0.888 0.978 0.594- 17 1.66 28 1.72
87 0.986 0.834 0.183- 27 1.62 11 1.62
88 0.938 0.828 0.486- 12 1.63 28 1.67
89 0.728 0.909 0.191- 27 1.62 25 1.63
90 0.695 0.905 0.519- 28 1.64 26 1.66
91 0.777 0.621 0.360- 22 1.61 23 1.62
92 0.669 0.580 0.646- 24 1.63 31 1.63
93 0.521 0.681 0.334- 22 1.62 9 1.62
94 0.418 0.587 0.680- 31 1.63 10 1.66
95 0.571 0.346 0.689- 30 1.62 31 1.65
96 0.539 0.261 0.579- 110 0.98 30 1.65
97 0.827 0.776 0.698- 112 0.97 24 1.64
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.177 0.643 0.632- 114 0.97 10 1.63
100 0.609 0.552 0.759- 115 0.97 31 1.64
101 0.363 0.694 0.799- 117 0.96 116 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 0.616 0.223 0.557- 96 0.98
111 0.081 0.011 0.620- 45 0.98
112 0.767 0.855 0.694- 97 0.97
113 0.151 0.271 0.677- 98 0.98
114 0.131 0.609 0.666- 99 0.97
115 0.706 0.539 0.770- 100 0.97
116 0.451 0.645 0.801- 101 0.98
117 0.344 0.696 0.758- 101 0.96
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
0.302121060 0.087437460 0.608391750
0.101505090 0.394800890 0.149396730
0.094500930 0.379254990 0.462287630
0.352544350 0.368142890 0.228349920
0.346205250 0.344244180 0.536173920
0.129931190 0.628481880 0.381694370
0.380687870 0.621551870 0.306382490
0.332021630 0.588251390 0.618521530
0.114591750 0.893315570 0.146303740
0.089363040 0.873287100 0.463284370
0.360695780 0.869046620 0.228215260
0.347709010 0.837637080 0.539421180
0.625871170 0.170492830 0.386450170
0.870542010 0.096205750 0.307921610
0.814678290 0.121246830 0.616725200
0.597741670 0.366303200 0.148258790
0.601094730 0.421982620 0.460705990
0.847977380 0.344851180 0.229207620
0.840194160 0.352697200 0.535869030
0.633249870 0.676118660 0.384866170
0.876939460 0.601922530 0.304795670
0.817884100 0.654761380 0.649577580
0.605048260 0.866828810 0.147321180
0.591114920 0.922174830 0.462946460
0.858074970 0.847602800 0.226156010
0.843171430 0.855398260 0.544361980
0.965403190 0.385631140 0.651264750
0.543312070 0.215896150 0.647436760
0.565823880 0.514515810 0.693433410
0.072547710 0.014514230 0.103073870
0.082462280 0.028032950 0.438210170
0.302433900 0.240054190 0.268136210
0.297721580 0.185588110 0.551664000
0.155377600 0.267973470 0.107323060
0.157147340 0.275867080 0.414711210
0.419133920 0.488873600 0.267613630
0.361092720 0.434887530 0.594752780
0.466145670 0.308220310 0.183813540
0.449404890 0.374230920 0.480382830
0.223678930 0.434804240 0.194128540
0.200242870 0.407141820 0.513052130
0.268303470 0.069554680 0.356021960
0.151725290 0.068251560 0.637672230
0.014977020 0.143995640 0.335854020
0.897049670 0.229294720 0.658655200
0.051752090 0.519632810 0.109437080
0.071863500 0.526388760 0.430994670
0.309286780 0.741453380 0.267959750
0.383151460 0.688453780 0.566426740
0.166765770 0.761914780 0.106381600
0.145008760 0.777587070 0.411852740
0.422718310 0.991544910 0.268027310
0.377881590 0.945173990 0.590971080
0.477563390 0.808700190 0.185321140
0.440804600 0.869538620 0.483365540
0.234484590 0.934279950 0.191899200
0.188753010 0.860620950 0.519361030
0.278047300 0.576667420 0.358149440
0.029693650 0.641605210 0.326713360
0.916996830 0.533832500 0.679916210
0.558936860 0.987112910 0.104242560
0.576514180 0.079560130 0.441229100
0.818402230 0.194216080 0.256218100
0.786131160 0.200929410 0.556155000
0.651463830 0.236125840 0.108005680
0.659781030 0.323992910 0.409940360
0.880049050 0.444190060 0.283287380
0.926183830 0.427018660 0.585740370
0.976088160 0.328623690 0.185624160
0.947427580 0.325797120 0.486854530
0.717237120 0.404613360 0.194278260
0.707441430 0.435009120 0.514228930
0.759774050 0.096805540 0.359557990
0.667716220 0.098538640 0.650195350
0.509230030 0.185260820 0.337651730
0.393284190 0.152022460 0.661321280
0.555169270 0.488305960 0.105449850
0.588838090 0.578330570 0.437799000
0.827126940 0.694994720 0.251159150
0.844188510 0.717426270 0.584727830
0.655579720 0.735173520 0.107241830
0.649412750 0.830028500 0.410661540
0.890537430 0.943917800 0.281303810
0.887526380 0.978057620 0.593599260
0.986075910 0.833925820 0.182596780
0.937623570 0.827905250 0.485738310
0.727744020 0.908842650 0.191363940
0.694534800 0.905258640 0.518995870
0.777189760 0.621330640 0.359507640
0.668628680 0.580102960 0.645638680
0.521155360 0.680751250 0.333947090
0.418230330 0.587034910 0.679749990
0.571360410 0.346157220 0.688662300
0.538885790 0.260601100 0.579335000
0.826977470 0.775723960 0.697980400
0.121356440 0.366902160 0.674278140
0.177255610 0.642944170 0.632175160
0.609478960 0.551684050 0.759256120
0.363329020 0.693804670 0.798723330
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
0.615794090 0.223426590 0.556977400
0.081378900 0.011281870 0.619714160
0.766760240 0.854757120 0.694385070
0.150859820 0.271099970 0.676627520
0.131027470 0.609204810 0.666238860
0.705501170 0.539150700 0.769529400
0.450866840 0.645116410 0.801010400
0.343856080 0.695511140 0.758394140
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
0.30212106 0.08743746 0.60839175
0.10150509 0.39480089 0.14939673
0.09450093 0.37925499 0.46228763
0.35254435 0.36814289 0.22834992
0.34620525 0.34424418 0.53617392
0.12993119 0.62848188 0.38169437
0.38068787 0.62155187 0.30638249
0.33202163 0.58825139 0.61852153
0.11459175 0.89331557 0.14630374
0.08936304 0.87328710 0.46328437
0.36069578 0.86904662 0.22821526
0.34770901 0.83763708 0.53942118
0.62587117 0.17049283 0.38645017
0.87054201 0.09620575 0.30792161
0.81467829 0.12124683 0.61672520
0.59774167 0.36630320 0.14825879
0.60109473 0.42198262 0.46070599
0.84797738 0.34485118 0.22920762
0.84019416 0.35269720 0.53586903
0.63324987 0.67611866 0.38486617
0.87693946 0.60192253 0.30479567
0.81788410 0.65476138 0.64957758
0.60504826 0.86682881 0.14732118
0.59111492 0.92217483 0.46294646
0.85807497 0.84760280 0.22615601
0.84317143 0.85539826 0.54436198
0.96540319 0.38563114 0.65126475
0.54331207 0.21589615 0.64743676
0.56582388 0.51451581 0.69343341
0.07254771 0.01451423 0.10307387
0.08246228 0.02803295 0.43821017
0.30243390 0.24005419 0.26813621
0.29772158 0.18558811 0.55166400
0.15537760 0.26797347 0.10732306
0.15714734 0.27586708 0.41471121
0.41913392 0.48887360 0.26761363
0.36109272 0.43488753 0.59475278
0.46614567 0.30822031 0.18381354
0.44940489 0.37423092 0.48038283
0.22367893 0.43480424 0.19412854
0.20024287 0.40714182 0.51305213
0.26830347 0.06955468 0.35602196
0.15172529 0.06825156 0.63767223
0.01497702 0.14399564 0.33585402
0.89704967 0.22929472 0.65865520
0.05175209 0.51963281 0.10943708
0.07186350 0.52638876 0.43099467
0.30928678 0.74145338 0.26795975
0.38315146 0.68845378 0.56642674
0.16676577 0.76191478 0.10638160
0.14500876 0.77758707 0.41185274
0.42271831 0.99154491 0.26802731
0.37788159 0.94517399 0.59097108
0.47756339 0.80870019 0.18532114
0.44080460 0.86953862 0.48336554
0.23448459 0.93427995 0.19189920
0.18875301 0.86062095 0.51936103
0.27804730 0.57666742 0.35814944
0.02969365 0.64160521 0.32671336
0.91699683 0.53383250 0.67991621
0.55893686 0.98711291 0.10424256
0.57651418 0.07956013 0.44122910
0.81840223 0.19421608 0.25621810
0.78613116 0.20092941 0.55615500
0.65146383 0.23612584 0.10800568
0.65978103 0.32399291 0.40994036
0.88004905 0.44419006 0.28328738
0.92618383 0.42701866 0.58574037
0.97608816 0.32862369 0.18562416
0.94742758 0.32579712 0.48685453
0.71723712 0.40461336 0.19427826
0.70744143 0.43500912 0.51422893
0.75977405 0.09680554 0.35955799
0.66771622 0.09853864 0.65019535
0.50923003 0.18526082 0.33765173
0.39328419 0.15202246 0.66132128
0.55516927 0.48830596 0.10544985
0.58883809 0.57833057 0.43779900
0.82712694 0.69499472 0.25115915
0.84418851 0.71742627 0.58472783
0.65557972 0.73517352 0.10724183
0.64941275 0.83002850 0.41066154
0.89053743 0.94391780 0.28130381
0.88752638 0.97805762 0.59359926
0.98607591 0.83392582 0.18259678
0.93762357 0.82790525 0.48573831
0.72774402 0.90884265 0.19136394
0.69453480 0.90525864 0.51899587
0.77718976 0.62133064 0.35950764
0.66862868 0.58010296 0.64563868
0.52115536 0.68075125 0.33394709
0.41823033 0.58703491 0.67974999
0.57136041 0.34615722 0.68866230
0.53888579 0.26060110 0.57933500
0.82697747 0.77572396 0.69798040
0.12135644 0.36690216 0.67427814
0.17725561 0.64294417 0.63217516
0.60947896 0.55168405 0.75925612
0.36332902 0.69380467 0.79872333
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
0.61579409 0.22342659 0.55697740
0.08137890 0.01128187 0.61971416
0.76676024 0.85475712 0.69438507
0.15085982 0.27109997 0.67662752
0.13102747 0.60920481 0.66623886
0.70550117 0.53915070 0.76952940
0.45086684 0.64511641 0.80101040
0.34385608 0.69551114 0.75839414
position of ions in cartesian coordinates (Angst):
1.25824390 1.24101145 9.03690520
3.65212271 1.18155697 7.18929855
2.94396429 0.85201859 14.25320723
0.98909808 3.84706621 3.50001878
0.92084730 3.69558198 10.83032666
3.43530496 3.58730213 5.34970885
3.37353474 3.35442545 12.56131102
1.26609109 6.12412855 8.94221356
3.70954443 6.05660032 7.17783093
3.23532501 5.73210978 14.49052448
1.11661868 8.70475278 3.42755720
0.87078206 8.50958895 10.85367797
3.51473510 8.46826836 5.34655408
3.38818786 8.16220375 12.63738679
6.09868896 1.66133669 9.05363092
8.48283992 0.93745961 7.21388894
7.93848595 1.18146791 14.44844063
5.82458611 3.56937560 3.47335949
5.85725940 4.11193368 10.79327251
8.26296294 3.36034025 5.36980277
8.18712076 3.43679438 12.55416816
6.17058937 6.58831658 9.01652147
8.54517872 5.86532575 7.14065542
7.96972439 6.38020441 15.21809568
5.89578386 8.44665731 3.45139346
5.76001294 8.98596664 10.84576152
8.36135709 8.25931292 5.29831063
8.21613223 8.33527437 12.75313827
9.40719761 3.75771323 15.25762216
5.29420667 2.10376117 15.16794123
5.51356895 5.01360670 16.24553603
0.70692810 0.14143130 2.41478164
0.80353884 0.27316204 10.26624764
2.94701270 2.33916484 6.28180932
2.90109435 1.80842993 12.92420766
1.51404906 2.61121924 2.51433031
1.53129397 2.68813710 9.71572152
4.08417504 4.76374080 6.26956649
3.51860301 4.23768326 13.93367781
4.54227258 3.00339733 4.30632479
4.37914506 3.64662584 11.25425522
2.17959907 4.23687165 4.54798131
1.95123060 3.96732018 12.01962112
2.61443487 0.67776306 8.34076855
1.47845978 0.66506504 14.93918095
0.14594088 1.40313959 7.86828051
8.74113904 2.23432113 15.43076326
0.50428893 5.06346838 2.56385689
0.70026094 5.12930052 10.09720521
3.01378936 7.22495900 6.27767528
3.73355043 6.70851394 13.27006441
1.62501903 7.42434143 2.49227408
1.41301176 7.57705724 9.64875420
4.11910248 9.66193090 6.27925805
3.68219914 9.21007781 13.84508135
4.65353049 7.88023344 4.34164437
4.29534108 8.47306257 11.32413319
2.28489288 9.10392280 4.49575305
1.83926973 8.38616594 12.16742402
2.70938187 5.61923187 8.39061047
0.28934443 6.25200648 7.65413605
8.93551055 5.20183471 15.92885939
5.44645962 9.61874407 2.44216134
5.61773865 0.77525937 10.33697416
7.97477322 1.89250363 6.00259566
7.66031359 1.95792047 13.02942137
6.34807203 2.30088575 2.53032251
6.42911749 3.15709059 9.60395157
8.57547956 4.32833009 6.63676609
9.02503162 4.16100647 13.72253795
9.51131538 3.20221439 4.34874342
9.23203752 3.17467139 11.40587214
6.98898801 3.94268206 4.55148891
6.89353568 4.23886807 12.04719082
7.40348147 0.94330416 8.42360953
6.50644052 0.96019204 15.23256860
4.96210037 1.80524071 7.91039668
3.83228700 1.48135550 15.49322333
5.40974702 4.75820953 2.47044534
5.73782678 5.63543814 10.25661488
8.05978958 6.77225095 5.88407620
8.22604298 6.99083115 13.69881649
6.38817858 7.16376603 2.51242728
6.32808565 8.08806331 9.62084715
8.67768169 9.19783710 6.59029564
8.64834106 9.53050643 13.90665351
9.60863921 8.12604005 4.27781893
9.13650411 8.06737369 11.37972169
7.09137061 8.85605361 4.48321315
6.76776934 8.82112987 12.15886916
7.57318572 6.05444458 8.42242995
6.51533182 5.65270888 15.12581639
5.07830460 6.63345802 7.82360556
4.07537017 5.72025601 15.92496525
5.56751867 3.37306672 16.13375999
5.25107558 2.53938051 13.57247499
8.05833310 7.55890250 16.35206146
1.18253599 3.57521206 15.79677249
1.72723539 6.26505373 14.81039735
5.93895802 5.37578592 17.78760942
3.54039424 6.76065472 18.71223458
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
6.00049467 2.17714019 13.04868829
0.79298204 0.10993415 14.51846503
7.47155714 8.32902690 16.26783122
1.47002636 2.64168486 15.85181302
1.27677360 5.93628661 15.60843082
6.87462916 5.25365695 18.02828853
4.39339077 6.28622074 18.76581533
3.35064368 6.77728311 17.76741523
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426147. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12081. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 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) : 0.4231714E+04 (-0.2386392E+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 = 45878.05343983
-Hartree energ DENC = -75982.99581164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82209883
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00797326
eigenvalues EBANDS = -1936.21763361
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4231.71403654 eV
energy without entropy = 4231.72200981 energy(sigma->0) = 4231.71669430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4662440E+04 (-0.4559417E+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 = 45878.05343983
-Hartree energ DENC = -75982.99581164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82209883
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01899985
eigenvalues EBANDS = -6598.68425355
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.72561028 eV
energy without entropy = -430.74461013 energy(sigma->0) = -430.73194356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5127923E+03 (-0.5105831E+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 = 45878.05343983
-Hartree energ DENC = -75982.99581164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82209883
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01320903
eigenvalues EBANDS = -7111.47080797
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.51795552 eV
energy without entropy = -943.53116455 energy(sigma->0) = -943.52235853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1220993E+02 (-0.1216443E+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 = 45878.05343983
-Hartree energ DENC = -75982.99581164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82209883
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01304192
eigenvalues EBANDS = -7123.68057288
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.72788753 eV
energy without entropy = -955.74092946 energy(sigma->0) = -955.73223484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4015570E+00 (-0.4010167E+00)
number of electron 559.9999888 magnetization
augmentation part 51.8902584 magnetization
Broyden mixing:
rms(total) = 0.81252E+01 rms(broyden)= 0.81196E+01
rms(prec ) = 0.84369E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.05343983
-Hartree energ DENC = -75982.99581164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.82209883
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01299314
eigenvalues EBANDS = -7124.08208113
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.12944458 eV
energy without entropy = -956.14243771 energy(sigma->0) = -956.13377562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080951E+03 (-0.4711237E+02)
number of electron 559.9999912 magnetization
augmentation part 42.2455560 magnetization
Broyden mixing:
rms(total) = 0.37633E+01 rms(broyden)= 0.37610E+01
rms(prec ) = 0.37960E+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 = 45878.05343983
-Hartree energ DENC = -77288.28800869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.81169031
PAW double counting = 45914.49565100 -45517.86764887
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5770.96820330
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848.03431291 eV
energy without entropy = -848.04590873 energy(sigma->0) = -848.03817819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4673124E+00 (-0.1438883E+01)
number of electron 559.9999913 magnetization
augmentation part 41.5663861 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= 1.2792
1.2792 1.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.05343983
-Hartree energ DENC = -77496.35415937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.97005511
PAW double counting = 65572.17469060 -65175.21666131
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5573.92313221
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.56700052 eV
energy without entropy = -847.57859636 energy(sigma->0) = -847.57086580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3360532E+00 (-0.9576905E-01)
number of electron 559.9999912 magnetization
augmentation part 41.7798749 magnetization
Broyden mixing:
rms(total) = 0.59238E+00 rms(broyden)= 0.59236E+00
rms(prec ) = 0.60965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5577
1.0865 1.0865 2.5002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.05343983
-Hartree energ DENC = -77593.37937280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.95364054
PAW double counting = 75635.11676508 -75238.21205295
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5480.49213382
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.23094728 eV
energy without entropy = -847.24254312 energy(sigma->0) = -847.23481256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4502766E-01 (-0.4094105E-01)
number of electron 559.9999912 magnetization
augmentation part 41.7051906 magnetization
Broyden mixing:
rms(total) = 0.85630E-01 rms(broyden)= 0.85586E-01
rms(prec ) = 0.96165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
2.5216 1.0380 1.0380 1.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.05343983
-Hartree energ DENC = -77717.29575268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86328976
PAW double counting = 83467.14017636 -83070.80985494
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5361.86598478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18591961 eV
energy without entropy = -847.19751545 energy(sigma->0) = -847.18978489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6519388E-02 (-0.7097388E-02)
number of electron 559.9999912 magnetization
augmentation part 41.6618481 magnetization
Broyden mixing:
rms(total) = 0.58811E-01 rms(broyden)= 0.58782E-01
rms(prec ) = 0.67025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3867
2.5551 1.6712 1.0273 1.0273 0.6523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.05343983
-Hartree energ DENC = -77740.61105797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42244760
PAW double counting = 83027.81364610 -82631.44762455
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5339.15205685
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19243900 eV
energy without entropy = -847.20403484 energy(sigma->0) = -847.19630428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1552741E-03 (-0.6498994E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6755384 magnetization
Broyden mixing:
rms(total) = 0.33250E-01 rms(broyden)= 0.33247E-01
rms(prec ) = 0.42098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4762
2.5042 2.2505 1.0320 1.0320 1.0191 1.0191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.05343983
-Hartree energ DENC = -77751.21445900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52390503
PAW double counting = 82816.87581732 -82420.42865551
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5328.73109823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19228372 eV
energy without entropy = -847.20387957 energy(sigma->0) = -847.19614901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1460234E-02 (-0.7050560E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6760681 magnetization
Broyden mixing:
rms(total) = 0.11747E-01 rms(broyden)= 0.11735E-01
rms(prec ) = 0.20788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
2.9500 2.5200 1.1472 1.1472 0.9019 0.9278 0.9278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.05343983
-Hartree energ DENC = -77768.10240118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66328428
PAW double counting = 82497.96254249 -82101.44976933
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5312.04960688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19374396 eV
energy without entropy = -847.20533980 energy(sigma->0) = -847.19760924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3377580E-02 (-0.4301513E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6813050 magnetization
Broyden mixing:
rms(total) = 0.13454E-01 rms(broyden)= 0.13448E-01
rms(prec ) = 0.17593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
3.1265 2.5404 1.1492 1.1492 1.1442 1.1442 0.8866 0.8866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.05343983
-Hartree energ DENC = -77780.52353611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73240039
PAW double counting = 82401.24383365 -82004.68298996
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5299.74903617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.19712154 eV
energy without entropy = -847.20871738 energy(sigma->0) = -847.20098682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.3969420E-02 (-0.2829129E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6806299 magnetization
Broyden mixing:
rms(total) = 0.94130E-02 rms(broyden)= 0.94047E-02
rms(prec ) = 0.12291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5985
3.5011 2.4481 2.2081 1.1308 1.1308 0.9025 1.0295 1.0176 1.0176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.05343983
-Hartree energ DENC = -77787.76268823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75878432
PAW double counting = 82449.31729310 -82052.75579844
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5292.54088837
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20109096 eV
energy without entropy = -847.21268680 energy(sigma->0) = -847.20495624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4824689E-02 (-0.1197088E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6786473 magnetization
Broyden mixing:
rms(total) = 0.35207E-02 rms(broyden)= 0.35145E-02
rms(prec ) = 0.53629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7109
4.8121 2.7709 2.4870 1.0816 1.0816 1.0823 1.0823 0.9153 0.9153 0.8805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.05343983
-Hartree energ DENC = -77796.26585536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79253972
PAW double counting = 82547.25011860 -82150.69608115
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5284.06884412
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20591565 eV
energy without entropy = -847.21751149 energy(sigma->0) = -847.20978093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2260067E-02 (-0.4198743E-04)
number of electron 559.9999912 magnetization
augmentation part 41.6773089 magnetization
Broyden mixing:
rms(total) = 0.36672E-02 rms(broyden)= 0.36658E-02
rms(prec ) = 0.43364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7116
5.3314 2.8225 2.4715 1.0173 1.0173 1.0227 1.0227 1.1742 1.1253 0.9652
0.8571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.05343983
-Hartree energ DENC = -77800.43328053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79780334
PAW double counting = 82564.29240920 -82167.74262683
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5279.90468757
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20817572 eV
energy without entropy = -847.21977156 energy(sigma->0) = -847.21204100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1062136E-02 (-0.1881894E-04)
number of electron 559.9999912 magnetization
augmentation part 41.6774376 magnetization
Broyden mixing:
rms(total) = 0.24386E-02 rms(broyden)= 0.24370E-02
rms(prec ) = 0.29123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7276
5.6547 2.8232 2.4584 1.3347 1.3347 1.2800 1.0552 1.0552 0.8727 0.8727
0.9947 0.9947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.05343983
-Hartree energ DENC = -77801.54289028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79296933
PAW double counting = 82548.78211034 -82152.23303556
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.79059834
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20923785 eV
energy without entropy = -847.22083370 energy(sigma->0) = -847.21310313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2382
total energy-change (2. order) :-0.7251972E-03 (-0.2789245E-05)
number of electron 559.9999912 magnetization
augmentation part 41.6777000 magnetization
Broyden mixing:
rms(total) = 0.13459E-02 rms(broyden)= 0.13456E-02
rms(prec ) = 0.17139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8692
6.8829 3.2245 2.5358 2.4706 0.9669 0.9669 1.1817 1.1817 0.8683 1.0368
1.0368 0.9733 0.9733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.05343983
-Hartree energ DENC = -77802.21827862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78950973
PAW double counting = 82538.25506750 -82141.70666593
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5278.11180239
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20996305 eV
energy without entropy = -847.22155889 energy(sigma->0) = -847.21382833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.5469730E-03 (-0.3823850E-05)
number of electron 559.9999912 magnetization
augmentation part 41.6780529 magnetization
Broyden mixing:
rms(total) = 0.73934E-03 rms(broyden)= 0.73871E-03
rms(prec ) = 0.88686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8594
7.0819 3.4063 2.6178 2.4753 1.2440 1.2440 0.9904 0.9904 1.0300 1.0300
0.8731 0.8731 1.0874 1.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.05343983
-Hartree energ DENC = -77802.91495609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78679166
PAW double counting = 82531.34763808 -82134.80000284
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.41218749
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21051002 eV
energy without entropy = -847.22210587 energy(sigma->0) = -847.21437530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.9734200E-04 (-0.3239947E-05)
number of electron 559.9999912 magnetization
augmentation part 41.6777845 magnetization
Broyden mixing:
rms(total) = 0.66789E-03 rms(broyden)= 0.66670E-03
rms(prec ) = 0.74369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8211
7.3516 3.5485 2.8078 2.4761 1.2637 1.2637 0.9856 0.9856 1.1252 1.1252
0.9113 0.9113 0.9569 0.8020 0.8020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.05343983
-Hartree energ DENC = -77803.05891215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78975502
PAW double counting = 82532.75063638 -82136.20290448
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.27138879
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21060736 eV
energy without entropy = -847.22220321 energy(sigma->0) = -847.21447265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3443382E-04 (-0.3422908E-06)
number of electron 559.9999912 magnetization
augmentation part 41.6779243 magnetization
Broyden mixing:
rms(total) = 0.59123E-03 rms(broyden)= 0.59118E-03
rms(prec ) = 0.63862E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8282
7.4185 3.7704 2.8223 2.4539 1.6587 1.2613 1.2613 1.0567 1.0567 0.8575
0.8932 0.8932 0.9553 0.9553 0.9688 0.9688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.05343983
-Hartree energ DENC = -77803.11207124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78952400
PAW double counting = 82532.07443992 -82135.52565471
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.21908643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21064180 eV
energy without entropy = -847.22223764 energy(sigma->0) = -847.21450708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1963455E-04 (-0.2059722E-06)
number of electron 559.9999912 magnetization
augmentation part 41.6779505 magnetization
Broyden mixing:
rms(total) = 0.27869E-03 rms(broyden)= 0.27858E-03
rms(prec ) = 0.31243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9063
7.8584 4.6876 2.9362 2.4947 2.2290 1.2465 1.2465 0.9930 0.9930 1.0050
1.0050 1.0298 1.0298 0.8655 0.8655 0.9607 0.9607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.05343983
-Hartree energ DENC = -77803.15565927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79011801
PAW double counting = 82534.28652716 -82137.73718123
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.17667277
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21066143 eV
energy without entropy = -847.22225728 energy(sigma->0) = -847.21452671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.7766626E-05 (-0.1623589E-06)
number of electron 559.9999912 magnetization
augmentation part 41.6779505 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45878.05343983
-Hartree energ DENC = -77803.21346360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79068263
PAW double counting = 82534.84829328 -82138.29867509
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5277.11971308
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21066920 eV
energy without entropy = -847.22226504 energy(sigma->0) = -847.21453448
--------------------------------------------------------------------------------------------------------
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 -90.3107 2 -90.2995 3 -90.2490 4 -89.9482 5 -90.0664
6 -90.2178 7 -90.4336 8 -90.1789 9 -90.2395 10 -90.2330
11 -89.9191 12 -90.4489 13 -90.2046 14 -90.3794 15 -90.4593
16 -90.2810 17 -91.1943 18 -89.9646 19 -90.3991 20 -90.1894
21 -90.4781 22 -90.2431 23 -90.1704 24 -90.6540 25 -89.9420
26 -90.5883 27 -90.1828 28 -91.2030 29 -90.7874 30 -90.6968
31 -90.4972 32 -75.4330 33 -76.3226 34 -76.1497 35 -76.0071
36 -76.4485 37 -76.1236 38 -76.1409 39 -75.9833 40 -76.0576
41 -76.2331 42 -76.0653 43 -75.7075 44 -76.1968 45 -76.3179
46 -76.1976 47 -76.7609 48 -75.4627 49 -75.9696 50 -76.1001
51 -76.2120 52 -76.4128 53 -76.2083 54 -76.1576 55 -76.2227
56 -76.0444 57 -76.3493 58 -76.0442 59 -76.3646 60 -76.1175
61 -76.0699 62 -76.5040 63 -75.4652 64 -76.5195 65 -76.1320
66 -76.9470 67 -76.5041 68 -76.4324 69 -76.1148 70 -76.6057
71 -76.0676 72 -76.3768 73 -76.0529 74 -76.5517 75 -76.2748
76 -76.7885 77 -76.2912 78 -76.3980 79 -75.4924 80 -76.1124
81 -76.0857 82 -76.5192 83 -76.4849 84 -76.2472 85 -76.1583
86 -76.9556 87 -76.0425 88 -76.5456 89 -76.0345 90 -76.5003
91 -76.1786 92 -76.2971 93 -76.1884 94 -76.3115 95 -76.6014
96 -76.6125 97 -76.2835 98 -76.4082 99 -76.0606 100 -76.4460
101 -74.6990 102 -38.9208 103 -40.6574 104 -38.9563 105 -40.6054
106 -38.9386 107 -40.7097 108 -38.9676 109 -40.6871 110 -40.5124
111 -40.3268 112 -40.5467 113 -40.3033 114 -40.1779 115 -40.6677
116 -38.6001 117 -38.8761
E-fermi : -1.2198 XC(G=0): -6.1503 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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254 -3.2090 2.00000
255 -3.1977 2.00000
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258 -3.1319 2.00000
259 -3.1000 2.00000
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262 -3.0536 2.00000
263 -3.0307 2.00000
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265 -2.9960 2.00000
266 -2.9828 2.00000
267 -2.9677 2.00000
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270 -2.8418 2.00000
271 -2.8078 2.00000
272 -2.7544 2.00000
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274 -2.6914 2.00000
275 -2.6563 2.00000
276 -2.5566 2.00000
277 -2.4982 2.00000
278 -2.4586 2.00000
279 -2.4204 2.00000
280 -1.3882 1.99994
281 2.5489 -0.00000
282 3.1385 -0.00000
283 3.6259 -0.00000
284 4.0200 -0.00000
285 4.3731 0.00000
286 4.4676 0.00000
287 4.4981 0.00000
288 4.5698 0.00000
289 4.6111 0.00000
290 4.8096 0.00000
291 4.8393 0.00000
292 5.1062 0.00000
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295 5.2386 0.00000
296 5.2906 0.00000
297 5.3629 0.00000
298 5.3797 0.00000
299 5.4520 0.00000
300 5.4868 0.00000
301 5.5909 0.00000
302 5.6364 0.00000
303 5.7131 0.00000
304 5.7153 0.00000
305 5.8504 0.00000
306 5.9080 0.00000
307 5.9861 0.00000
308 6.0324 0.00000
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310 6.1178 0.00000
311 6.1907 0.00000
312 6.2222 0.00000
313 6.2519 0.00000
314 6.2625 0.00000
315 6.3373 0.00000
316 6.3500 0.00000
317 6.3643 0.00000
318 6.4106 0.00000
319 6.4518 0.00000
320 6.5146 0.00000
321 6.5477 0.00000
322 6.5613 0.00000
323 6.5787 0.00000
324 6.5918 0.00000
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335 6.8828 0.00000
336 6.9234 0.00000
337 6.9901 0.00000
338 6.9973 0.00000
339 7.0392 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -21.8033 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.210 26.807 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.807 37.413 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.073 -0.040 -0.119 0.023 5.974 0.046 -0.010 -1.964
-0.082 0.047 -1.968 -0.014 0.046 0.667 0.005 -0.017
-0.008 0.005 -0.014 -2.147 -0.010 0.005 0.736 0.003
-0.032 0.019 0.046 -0.010 -1.964 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57540.34721 57479.87306-69142.35539 -100.43233 438.86384 -164.42099
Hartree 67477.08610 67182.28386-56856.03517 -7.03908 465.11422 -108.22015
E(xc) -2610.96563 -2609.47272 -2611.06970 0.53879 -0.15744 -0.34621
Local ************************118096.43482 109.47633 -923.06385 243.51791
n-local -800.17859 -795.42110 -780.99322 -10.89164 -4.13066 -0.16648
augment 335.35248 332.19625 329.62397 1.12244 1.57879 1.87041
Kinetic 10531.08482 10479.50307 10439.53945 15.07611 23.84228 26.56119
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.9355852 -24.7186976 -41.2580287 7.8506273 2.0471753 -1.2043097
in kB -12.9179552 -17.8034352 -29.7157501 5.6543486 1.4744609 -0.8673940
external PRESSURE = -20.1457135 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.487E+01 0.111E+02 0.734E+02 -.440E+01 -.103E+02 -.733E+02 -.451E+00 -.750E+00 -.352E-01 -.249E-04 -.122E-03 -.229E-03
0.233E+01 0.782E+01 0.231E+03 -.249E+01 -.762E+01 -.231E+03 0.764E-01 -.258E+00 -.308E+00 -.149E-04 -.600E-04 0.180E-03
0.448E+02 0.563E+02 -.458E+03 -.448E+02 -.573E+02 0.458E+03 -.323E-02 0.105E+01 0.295E+00 -.605E-05 -.291E-03 0.440E-03
0.247E+01 -.905E+01 0.508E+03 -.280E+01 0.117E+02 -.509E+03 0.320E+00 -.270E+01 0.146E+01 0.867E-04 -.332E-04 0.128E-03
0.183E+02 0.188E-01 -.776E+02 -.155E+02 0.137E+01 0.782E+02 -.287E+01 -.863E+00 -.111E+01 -.107E-03 -.766E-04 -.449E-03
0.814E+01 0.281E+00 0.375E+03 -.797E+01 -.981E-01 -.375E+03 -.188E+00 -.170E+00 0.290E+00 -.679E-04 -.384E-04 0.360E-03
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0.902E+02 -.464E+02 0.891E+03 -.116E+03 0.420E+02 -.912E+03 0.262E+02 0.444E+01 0.204E+02 0.235E-03 -.319E-03 0.918E-04
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-.145E+02 -.493E+02 0.135E+03 0.168E+02 0.561E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.129E-04 -.126E-04 -.209E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.232E-05 -.670E-04 -.715E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.212E-04 -.809E-05 0.812E-05
-.419E+02 -.147E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.339E-05 0.671E-04 -.102E-03
-.352E+02 0.372E+02 -.269E+02 0.410E+02 -.401E+02 0.226E+02 -.587E+01 0.281E+01 0.434E+01 -.892E-05 -.541E-04 0.220E-04
0.457E+02 0.544E+02 -.970E+02 -.515E+02 -.590E+02 0.937E+02 0.582E+01 0.463E+01 0.331E+01 -.115E-04 -.109E-03 0.798E-04
0.467E+02 -.765E+02 -.146E+03 -.516E+02 0.831E+02 0.146E+03 0.493E+01 -.666E+01 0.453E+00 -.738E-04 -.254E-04 0.142E-03
-.259E+02 0.753E+02 -.164E+03 0.285E+02 -.830E+02 0.164E+03 -.258E+01 0.774E+01 -.578E+00 0.426E-04 -.599E-04 0.275E-03
0.327E+02 -.133E+01 -.203E+03 -.366E+02 -.134E+01 0.209E+03 0.401E+01 0.266E+01 -.675E+01 -.107E-04 0.509E-04 0.382E-03
-.877E+02 0.964E+01 -.164E+03 0.955E+02 -.105E+02 0.167E+03 -.788E+01 0.928E+00 -.228E+01 -.616E-04 0.794E-04 0.119E-03
-.551E+02 0.238E+02 -.124E+03 0.622E+02 -.276E+02 0.124E+03 -.714E+01 0.394E+01 -.680E+00 -.161E-03 0.868E-04 0.115E-03
0.352E+02 -.244E+02 -.531E+02 -.372E+02 0.247E+02 0.443E+02 0.188E+01 -.254E+00 0.835E+01 -.608E-04 0.693E-04 0.282E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.189E+02 0.102E+03 -.227E-12 -.746E-13 0.410E-11 0.139E+03 0.189E+02 -.102E+03 -.561E-03 0.732E-03 0.260E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.25824 1.24101 9.03691 0.017540 0.086250 0.065258
3.65212 1.18156 7.18930 -0.084473 -0.053196 -0.083706
2.94396 0.85202 14.25321 0.002446 0.009152 0.010363
0.98910 3.84707 3.50002 -0.006801 -0.017757 -0.036602
0.92085 3.69558 10.83033 -0.030156 0.528725 -0.566009
3.43530 3.58730 5.34971 -0.010772 0.012327 -0.087190
3.37353 3.35443 12.56131 0.012839 -0.035902 -0.085653
1.26609 6.12413 8.94221 -0.111266 -0.233430 0.228750
3.70954 6.05660 7.17783 -0.030800 0.002582 0.033511
3.23533 5.73211 14.49052 -0.009303 0.056093 0.082322
1.11662 8.70475 3.42756 0.001074 -0.009263 -0.044558
0.87078 8.50959 10.85368 0.428152 -0.217923 -0.012316
3.51474 8.46827 5.34655 -0.020022 -0.031287 -0.096416
3.38819 8.16220 12.63739 0.019924 0.024527 -0.039090
6.09869 1.66134 9.05363 0.033886 -0.039249 -0.230592
8.48284 0.93746 7.21389 0.067305 -0.036502 -0.118729
7.93849 1.18147 14.44844 0.002989 -0.005271 -0.009493
5.82459 3.56938 3.47336 0.043963 -0.007801 -0.017295
5.85726 4.11193 10.79327 -0.261338 0.855022 -0.186617
8.26296 3.36034 5.36980 0.008943 0.067562 -0.091893
8.18712 3.43679 12.55417 0.007112 0.017349 -0.001919
6.17059 6.58832 9.01652 -0.061094 -0.082368 0.103633
8.54518 5.86533 7.14066 0.071618 0.014599 0.010996
7.96972 6.38020 15.21810 0.014584 0.013213 0.033188
5.89578 8.44666 3.45139 0.049454 -0.008965 -0.000677
5.76001 8.98597 10.84576 0.382150 -0.651268 0.561094
8.36136 8.25931 5.29831 0.010828 0.003787 -0.111149
8.21613 8.33527 12.75314 0.012579 -0.023543 0.030123
9.40720 3.75771 15.25762 -0.023977 0.041040 0.011160
5.29421 2.10376 15.16794 0.024613 -0.017987 0.009159
5.51357 5.01361 16.24554 0.054950 -0.061170 -0.015029
0.70693 0.14143 2.41478 -0.016889 -0.015319 0.023187
0.80354 0.27316 10.26625 -0.108772 -0.016964 -0.019561
2.94701 2.33916 6.28181 0.005229 0.006903 0.037648
2.90109 1.80843 12.92421 -0.019115 -0.001144 -0.000916
1.51405 2.61122 2.51433 0.000575 0.037691 0.012403
1.53129 2.68814 9.71572 -0.030081 -0.171591 -0.064932
4.08418 4.76374 6.26957 0.020825 -0.067930 -0.004753
3.51860 4.23768 13.93368 -0.003492 0.003994 -0.001615
4.54227 3.00340 4.30632 0.032068 -0.020595 0.012971
4.37915 3.64663 11.25426 -0.502284 -0.668197 1.177177
2.17960 4.23687 4.54798 -0.037326 0.019829 0.022038
1.95123 3.96732 12.01962 0.009937 0.007534 0.004954
2.61443 0.67776 8.34077 0.025162 -0.005635 -0.011856
1.47846 0.66507 14.93918 -0.002676 0.000222 -0.008506
0.14594 1.40314 7.86828 -0.034961 0.025689 -0.019186
8.74114 2.23432 15.43076 0.002970 -0.005978 0.009106
0.50429 5.06347 2.56386 -0.008681 -0.017763 0.024533
0.70026 5.12930 10.09721 -0.297380 0.178503 -0.492734
3.01379 7.22496 6.27768 -0.012942 0.050049 -0.006337
3.73355 6.70851 13.27006 0.024150 -0.009013 -0.008718
1.62502 7.42434 2.49227 0.003324 0.006917 0.025041
1.41301 7.57706 9.64875 -0.042295 0.135784 0.029717
4.11910 9.66193 6.27926 0.020800 -0.023256 0.027049
3.68220 9.21008 13.84508 0.002174 0.014178 0.007455
4.65353 7.88023 4.34164 0.014892 0.004308 0.033366
4.29534 8.47306 11.32413 0.121992 -0.089584 0.054416
2.28489 9.10392 4.49575 -0.011472 0.025562 0.036204
1.83927 8.38617 12.16742 -0.019089 -0.044836 -0.025508
2.70938 5.61923 8.39061 0.068075 0.019590 -0.069362
0.28934 6.25201 7.65414 -0.015924 0.065272 -0.080170
8.93551 5.20183 15.92886 0.013078 -0.017401 -0.008835
5.44646 9.61874 2.44216 0.012300 -0.011160 0.015304
5.61774 0.77526 10.33697 0.068780 -0.057332 0.257405
7.97477 1.89250 6.00260 -0.025658 0.023199 0.042833
7.66031 1.95792 13.02942 0.004922 0.004455 0.008577
6.34807 2.30089 2.53032 -0.009537 0.026463 0.008053
6.42912 3.15709 9.60395 0.086463 -0.054093 0.201432
8.57548 4.32833 6.63677 -0.010636 -0.087011 -0.030894
9.02503 4.16101 13.72254 0.020182 -0.007103 -0.015476
9.51132 3.20221 4.34874 0.051892 -0.032525 0.005310
9.23204 3.17467 11.40587 1.097723 -0.330845 -1.730798
6.98899 3.94268 4.55149 -0.044076 0.012872 0.016165
6.89354 4.23887 12.04719 0.004617 0.003395 0.001829
7.40348 0.94330 8.42361 -0.097435 0.025175 0.086311
6.50644 0.96019 15.23257 -0.009792 -0.013632 -0.021628
4.96210 1.80524 7.91040 0.077674 0.017894 0.095814
3.83229 1.48136 15.49322 -0.009875 0.010024 -0.039412
5.40975 4.75821 2.47045 -0.008030 -0.002553 -0.006960
5.73783 5.63544 10.25661 -0.194876 0.062869 -0.331408
8.05979 6.77225 5.88408 -0.032364 0.040246 0.009241
8.22604 6.99083 13.69882 0.028749 0.014914 -0.010984
6.38818 7.16377 2.51243 0.008920 0.018062 0.015140
6.32809 8.08806 9.62085 -0.012508 0.128581 -0.045855
8.67768 9.19784 6.59030 0.012541 -0.021084 0.023426
8.64834 9.53051 13.90665 0.015776 0.001686 -0.010815
9.60864 8.12604 4.27782 0.060081 -0.026698 0.024697
9.13650 8.06737 11.37972 -0.655210 0.468642 1.596920
7.09137 8.85605 4.48321 -0.050479 0.036839 0.004222
6.76777 8.82113 12.15887 -0.000085 0.003632 -0.003214
7.57319 6.05444 8.42243 -0.024215 -0.005302 -0.000137
6.51533 5.65271 15.12582 -0.008489 -0.022887 -0.083873
5.07830 6.63346 7.82361 0.012155 0.022516 -0.042014
4.07537 5.72026 15.92497 -0.116220 0.013580 -0.135043
5.56752 3.37307 16.13376 0.039116 0.061050 -0.031694
5.25108 2.53938 13.57247 -0.024127 -0.035707 -0.028745
8.05833 7.55890 16.35206 -0.013932 -0.029494 -0.030601
1.18254 3.57521 15.79677 0.018719 0.008476 -0.003407
1.72724 6.26505 14.81040 -0.010005 0.017798 0.024104
5.93896 5.37579 17.78761 -0.014439 0.087666 -0.026777
3.54039 6.76065 18.71223 0.033524 0.049066 0.672996
1.01464 1.08523 2.51103 0.002903 -0.016226 -0.013628
1.95568 2.89529 1.69761 0.007171 -0.015360 -0.005477
0.94436 5.95778 2.56480 0.010573 0.012191 -0.012077
2.05618 7.67303 1.65822 -0.000154 -0.016198 0.000895
5.78160 0.81113 2.52924 0.002159 -0.015208 -0.027808
6.72430 2.56641 1.67514 0.000192 -0.012003 0.003608
5.78424 5.68039 2.53562 0.012907 0.019777 -0.010942
6.77779 7.41649 1.65929 0.003932 -0.018493 0.004523
6.00049 2.17714 13.04869 0.016844 -0.014071 -0.036909
0.79298 0.10993 14.51847 -0.011768 -0.004300 -0.000864
7.47156 8.32903 16.26783 0.009909 -0.024142 -0.001276
1.47003 2.64168 15.85181 0.014364 -0.019892 0.005268
1.27677 5.93629 15.60843 0.075015 -0.012454 0.056500
6.87463 5.25366 18.02829 -0.130769 0.044384 0.024394
4.39339 6.28622 18.76582 -0.067106 0.069823 -0.070793
3.35064 6.77728 17.76742 -0.047139 -0.025665 -0.454356
-----------------------------------------------------------------------------------
total drift: 0.091378 0.031365 -0.005973
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.2106691998 eV
energy without entropy= -847.2222650438 energy(sigma->0) = -847.21453448
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.984 0.501 2.116
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 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 0.967 0.490 2.081
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.621 0.980 0.512 2.114
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.944 0.468 2.031
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.440 1.942
29 0.624 0.959 0.477 2.061
30 0.627 0.975 0.492 2.094
31 0.625 0.970 0.491 2.086
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.237 2.977 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.962 0.006 4.204
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.988 0.006 4.228
52 1.238 2.972 0.010 4.219
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 4.236
56 1.235 2.991 0.006 4.231
57 1.233 2.997 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.950 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.986 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.239 2.970 0.006 4.214
95 1.233 2.989 0.005 4.227
96 1.244 2.986 0.010 4.240
97 1.243 2.955 0.011 4.209
98 1.245 2.960 0.011 4.215
99 1.243 2.962 0.010 4.216
100 1.240 2.963 0.010 4.213
101 1.249 2.942 0.015 4.206
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 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.151 0.006 0.000 0.157
116 0.154 0.006 0.000 0.160
117 0.160 0.006 0.000 0.166
--------------------------------------------------
tot 108.13 239.32 16.12 363.57
total amount of memory used by VASP MPI-rank0 426147. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12081. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1052.737
User time (sec): 881.848
System time (sec): 170.888
Elapsed time (sec): 1054.852
Maximum memory used (kb): 943172.
Average memory used (kb): N/A
Minor page faults: 300179
Major page faults: 0
Voluntary context switches: 23280