./neb0_image10_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 2025.06.30 19:21:51
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 0.121 0.132 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.367 0.126 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.305 0.090 0.610- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.093 0.399 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.086 0.384 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.344 0.373 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.340 0.351 0.537- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.122 0.633 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.372 0.626 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.317 0.599 0.614- 39 1.62 94 1.63 99 1.64 51 1.64
11 0.106 0.898 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.081 0.878 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.352 0.874 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.338 0.842 0.539- 57 1.61 51 1.61 59 1.63 55 1.63
15 0.618 0.175 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.862 0.101 0.309- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 0.122 0.616- 66 1.65 76 1.65 47 1.65 86 1.66
18 0.589 0.371 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.593 0.427 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.840 0.350 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.830 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.625 0.681 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.869 0.607 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.816 0.658 0.653- 97 1.64 92 1.64 82 1.67 62 1.68
25 0.597 0.872 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.583 0.927 0.464- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.850 0.852 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.833 0.857 0.545- 90 1.64 82 1.66 88 1.68 86 1.71
29 0.964 0.389 0.650- 98 1.62 70 1.63 47 1.68 62 1.68
30 0.546 0.215 0.654- 95 1.61 78 1.63 96 1.65 76 1.68
31 0.640 0.473 0.723- 95 1.63 101 1.64 92 1.66 100 1.66
32 0.064 0.019 0.104- 102 1.00 11 1.61
33 0.074 0.033 0.439- 12 1.62 1 1.63
34 0.294 0.245 0.269- 2 1.63 6 1.63
35 0.309 0.189 0.553- 3 1.64 7 1.65
36 0.147 0.273 0.108- 103 0.97 4 1.67
37 0.149 0.281 0.415- 1 1.62 5 1.62
38 0.411 0.494 0.268- 9 1.62 6 1.63
39 0.352 0.442 0.596- 10 1.62 7 1.64
40 0.458 0.313 0.184- 6 1.63 18 1.63
41 0.441 0.379 0.481- 19 1.62 7 1.67
42 0.215 0.439 0.195- 6 1.63 4 1.63
43 0.190 0.406 0.515- 5 1.60 7 1.64
44 0.260 0.074 0.357- 1 1.63 2 1.63
45 0.151 0.077 0.637- 111 0.98 3 1.63
46 0.007 0.149 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.657- 17 1.65 29 1.68
48 0.044 0.524 0.110- 104 1.00 4 1.61
49 0.064 0.531 0.432- 5 1.63 8 1.63
50 0.301 0.746 0.269- 9 1.63 13 1.63
51 0.373 0.688 0.559- 14 1.61 10 1.64
52 0.159 0.767 0.107- 105 0.97 11 1.67
53 0.137 0.782 0.412- 12 1.62 8 1.62
54 0.414 0.996 0.269- 2 1.63 13 1.63
55 0.371 0.942 0.592- 3 1.62 14 1.63
56 0.469 0.813 0.186- 13 1.63 25 1.63
57 0.433 0.874 0.484- 14 1.61 26 1.62
58 0.226 0.939 0.193- 13 1.62 11 1.63
59 0.180 0.869 0.520- 14 1.63 12 1.63
60 0.270 0.581 0.359- 8 1.63 9 1.63
61 0.021 0.646 0.327- 23 1.62 8 1.62
62 0.938 0.549 0.676- 24 1.68 29 1.68
63 0.551 0.992 0.105- 106 1.00 25 1.61
64 0.568 0.084 0.442- 26 1.62 15 1.63
65 0.810 0.199 0.257- 16 1.62 20 1.62
66 0.780 0.200 0.556- 21 1.64 17 1.65
67 0.643 0.241 0.109- 107 0.97 18 1.67
68 0.652 0.329 0.411- 15 1.63 19 1.63
69 0.872 0.449 0.284- 23 1.62 20 1.62
70 0.912 0.431 0.587- 21 1.61 29 1.63
71 0.968 0.333 0.186- 20 1.62 4 1.62
72 0.939 0.330 0.487- 21 1.57 5 1.63
73 0.709 0.409 0.195- 20 1.62 18 1.63
74 0.699 0.438 0.515- 21 1.60 19 1.63
75 0.752 0.101 0.360- 15 1.62 16 1.62
76 0.668 0.095 0.652- 17 1.65 30 1.68
77 0.501 0.190 0.338- 15 1.62 2 1.62
78 0.395 0.147 0.664- 30 1.63 3 1.64
79 0.547 0.493 0.106- 108 1.00 18 1.61
80 0.581 0.583 0.438- 19 1.62 22 1.62
81 0.819 0.700 0.252- 23 1.62 27 1.63
82 0.821 0.720 0.587- 28 1.66 24 1.67
83 0.647 0.740 0.108- 109 0.97 25 1.66
84 0.641 0.835 0.411- 26 1.62 22 1.62
85 0.882 0.949 0.282- 16 1.62 27 1.63
86 0.885 0.979 0.593- 17 1.66 28 1.71
87 0.978 0.839 0.183- 27 1.62 11 1.62
88 0.929 0.833 0.486- 12 1.63 28 1.68
89 0.719 0.914 0.192- 27 1.62 25 1.63
90 0.686 0.909 0.520- 28 1.64 26 1.66
91 0.769 0.626 0.360- 22 1.61 23 1.62
92 0.678 0.566 0.666- 24 1.64 31 1.66
93 0.513 0.685 0.335- 22 1.62 9 1.62
94 0.398 0.618 0.674- 117 0.97 10 1.63
95 0.568 0.330 0.703- 30 1.61 31 1.63
96 0.546 0.280 0.589- 110 0.98 30 1.65
97 0.832 0.783 0.700- 112 0.97 24 1.64
98 0.121 0.364 0.671- 113 0.98 29 1.62
99 0.159 0.652 0.620- 114 0.98 10 1.64
100 0.779 0.418 0.757- 115 0.97 31 1.66
101 0.546 0.562 0.768- 116 0.97 31 1.64
102 0.096 0.116 0.108- 32 1.00
103 0.192 0.302 0.073- 36 0.97
104 0.089 0.616 0.110- 48 1.00
105 0.203 0.792 0.071- 52 0.97
106 0.585 0.088 0.109- 63 1.00
107 0.682 0.268 0.072- 67 0.97
108 0.585 0.588 0.109- 79 1.00
109 0.687 0.766 0.071- 83 0.97
110 0.614 0.235 0.564- 96 0.98
111 0.081 0.020 0.618- 45 0.98
112 0.771 0.862 0.696- 97 0.97
113 0.145 0.267 0.672- 98 0.98
114 0.102 0.619 0.652- 99 0.98
115 0.849 0.487 0.764- 100 0.97
116 0.569 0.542 0.808- 101 0.97
117 0.378 0.695 0.699- 94 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.120874590 0.132044600 0.386363720
0.366543740 0.125943150 0.307499460
0.304606390 0.089750560 0.609562140
0.093253800 0.399488070 0.150024210
0.086249640 0.383942170 0.462915110
0.344293060 0.372830070 0.228977400
0.339521500 0.351461960 0.537297940
0.121679900 0.633169060 0.382321850
0.372436580 0.626239050 0.307009970
0.317015580 0.598978020 0.613739590
0.106340460 0.898002750 0.146931220
0.081111750 0.877974280 0.463911850
0.352444490 0.873733800 0.228842740
0.338188470 0.841593560 0.538564960
0.617619880 0.175180010 0.387077650
0.862290720 0.100892930 0.308549090
0.812163630 0.122004910 0.616472290
0.589490380 0.370990380 0.148886270
0.592843440 0.426669800 0.461333470
0.839726090 0.349538360 0.229835100
0.830448150 0.353997500 0.536224570
0.624998580 0.680805840 0.385493650
0.868688170 0.606609710 0.305423150
0.816123570 0.657846770 0.653386540
0.596796970 0.871515990 0.147948660
0.582863630 0.926862010 0.463573940
0.849823680 0.852289980 0.226783490
0.833408480 0.856737440 0.545267840
0.964208000 0.389231470 0.650457500
0.545609610 0.215225630 0.654119790
0.640058310 0.473175630 0.722901040
0.064296420 0.019201410 0.103701350
0.074210990 0.032720130 0.438837650
0.294182610 0.244741370 0.268763690
0.309459180 0.188971660 0.553086730
0.147126310 0.272660650 0.107950540
0.148896050 0.280554260 0.415338690
0.410882630 0.493560780 0.268241110
0.352423240 0.442413060 0.595700170
0.457894380 0.312907490 0.184441020
0.441153600 0.378918100 0.481010310
0.215427640 0.439491420 0.194756020
0.189977570 0.405536280 0.514940850
0.260052180 0.074241860 0.356649440
0.150630400 0.077134210 0.636617530
0.006725730 0.148682820 0.336481500
0.895595560 0.231735760 0.657270160
0.043500800 0.524319990 0.110064560
0.063612210 0.531075940 0.431622150
0.301035490 0.746140560 0.268587230
0.373263200 0.687930930 0.559273310
0.158514480 0.766601960 0.107009080
0.136757470 0.782274250 0.412480220
0.414467020 0.996232090 0.268654790
0.370620800 0.942494410 0.592356900
0.469312100 0.813387370 0.185948620
0.432553310 0.874225800 0.483993020
0.226233300 0.938967130 0.192526680
0.179569820 0.869105430 0.519945770
0.269796010 0.581354600 0.358776920
0.021442360 0.646292390 0.327340840
0.938252470 0.548534780 0.676265810
0.550685570 0.991800090 0.104870040
0.568262890 0.084247310 0.441856580
0.810150940 0.198903260 0.256845580
0.780123440 0.200209780 0.555679440
0.643212540 0.240813020 0.108633160
0.651529740 0.328680090 0.410567840
0.871797760 0.448877240 0.283914860
0.912230380 0.431010260 0.586507100
0.967836870 0.333310870 0.186251640
0.939176290 0.330484300 0.487482010
0.708985830 0.409300540 0.194905740
0.698534240 0.437579610 0.514851410
0.751522760 0.101492720 0.360185470
0.668233430 0.094804780 0.651608250
0.500978740 0.189948000 0.338279210
0.395173490 0.146779200 0.663705300
0.546917980 0.492993140 0.106077330
0.580586800 0.583017750 0.438426480
0.818875650 0.699681900 0.251786630
0.820613610 0.719759870 0.587149740
0.647328430 0.739860700 0.107869310
0.641161460 0.834715680 0.411289020
0.882286140 0.948604980 0.281931290
0.885124370 0.978631050 0.593296940
0.977824620 0.838613000 0.183224260
0.929372280 0.832592430 0.486365790
0.719492730 0.913529830 0.191991420
0.686179580 0.909481080 0.519610730
0.768938470 0.626017820 0.360135120
0.677612650 0.566342940 0.665919390
0.512904070 0.685438430 0.334574570
0.398293960 0.618434610 0.674047290
0.568179610 0.329732010 0.702853870
0.545982320 0.280183380 0.589307590
0.832181480 0.783447960 0.699519010
0.120941190 0.364406600 0.671407310
0.158629690 0.652431820 0.620369160
0.778938120 0.418104380 0.756758280
0.546490890 0.561512460 0.768268880
0.095874690 0.116058060 0.107809830
0.192447730 0.301813540 0.073089240
0.088662890 0.616097220 0.110104790
0.202761680 0.792123690 0.071407890
0.585079420 0.087928840 0.108587140
0.681822880 0.268061850 0.072130110
0.585349730 0.587631140 0.108859150
0.687311590 0.765795910 0.071453420
0.613558230 0.235169750 0.564412370
0.081150200 0.019903710 0.618108690
0.770862410 0.861584090 0.695723640
0.144766820 0.266526350 0.671861520
0.102433230 0.618698360 0.652147030
0.848984240 0.486669550 0.764490620
0.568724240 0.541739140 0.807822780
0.378254540 0.695042000 0.699001160
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)
0.12087459 0.13204460 0.38636372
0.36654374 0.12594315 0.30749946
0.30460639 0.08975056 0.60956214
0.09325380 0.39948807 0.15002421
0.08624964 0.38394217 0.46291511
0.34429306 0.37283007 0.22897740
0.33952150 0.35146196 0.53729794
0.12167990 0.63316906 0.38232185
0.37243658 0.62623905 0.30700997
0.31701558 0.59897802 0.61373959
0.10634046 0.89800275 0.14693122
0.08111175 0.87797428 0.46391185
0.35244449 0.87373380 0.22884274
0.33818847 0.84159356 0.53856496
0.61761988 0.17518001 0.38707765
0.86229072 0.10089293 0.30854909
0.81216363 0.12200491 0.61647229
0.58949038 0.37099038 0.14888627
0.59284344 0.42666980 0.46133347
0.83972609 0.34953836 0.22983510
0.83044815 0.35399750 0.53622457
0.62499858 0.68080584 0.38549365
0.86868817 0.60660971 0.30542315
0.81612357 0.65784677 0.65338654
0.59679697 0.87151599 0.14794866
0.58286363 0.92686201 0.46357394
0.84982368 0.85228998 0.22678349
0.83340848 0.85673744 0.54526784
0.96420800 0.38923147 0.65045750
0.54560961 0.21522563 0.65411979
0.64005831 0.47317563 0.72290104
0.06429642 0.01920141 0.10370135
0.07421099 0.03272013 0.43883765
0.29418261 0.24474137 0.26876369
0.30945918 0.18897166 0.55308673
0.14712631 0.27266065 0.10795054
0.14889605 0.28055426 0.41533869
0.41088263 0.49356078 0.26824111
0.35242324 0.44241306 0.59570017
0.45789438 0.31290749 0.18444102
0.44115360 0.37891810 0.48101031
0.21542764 0.43949142 0.19475602
0.18997757 0.40553628 0.51494085
0.26005218 0.07424186 0.35664944
0.15063040 0.07713421 0.63661753
0.00672573 0.14868282 0.33648150
0.89559556 0.23173576 0.65727016
0.04350080 0.52431999 0.11006456
0.06361221 0.53107594 0.43162215
0.30103549 0.74614056 0.26858723
0.37326320 0.68793093 0.55927331
0.15851448 0.76660196 0.10700908
0.13675747 0.78227425 0.41248022
0.41446702 0.99623209 0.26865479
0.37062080 0.94249441 0.59235690
0.46931210 0.81338737 0.18594862
0.43255331 0.87422580 0.48399302
0.22623330 0.93896713 0.19252668
0.17956982 0.86910543 0.51994577
0.26979601 0.58135460 0.35877692
0.02144236 0.64629239 0.32734084
0.93825247 0.54853478 0.67626581
0.55068557 0.99180009 0.10487004
0.56826289 0.08424731 0.44185658
0.81015094 0.19890326 0.25684558
0.78012344 0.20020978 0.55567944
0.64321254 0.24081302 0.10863316
0.65152974 0.32868009 0.41056784
0.87179776 0.44887724 0.28391486
0.91223038 0.43101026 0.58650710
0.96783687 0.33331087 0.18625164
0.93917629 0.33048430 0.48748201
0.70898583 0.40930054 0.19490574
0.69853424 0.43757961 0.51485141
0.75152276 0.10149272 0.36018547
0.66823343 0.09480478 0.65160825
0.50097874 0.18994800 0.33827921
0.39517349 0.14677920 0.66370530
0.54691798 0.49299314 0.10607733
0.58058680 0.58301775 0.43842648
0.81887565 0.69968190 0.25178663
0.82061361 0.71975987 0.58714974
0.64732843 0.73986070 0.10786931
0.64116146 0.83471568 0.41128902
0.88228614 0.94860498 0.28193129
0.88512437 0.97863105 0.59329694
0.97782462 0.83861300 0.18322426
0.92937228 0.83259243 0.48636579
0.71949273 0.91352983 0.19199142
0.68617958 0.90948108 0.51961073
0.76893847 0.62601782 0.36013512
0.67761265 0.56634294 0.66591939
0.51290407 0.68543843 0.33457457
0.39829396 0.61843461 0.67404729
0.56817961 0.32973201 0.70285387
0.54598232 0.28018338 0.58930759
0.83218148 0.78344796 0.69951901
0.12094119 0.36440660 0.67140731
0.15862969 0.65243182 0.62036916
0.77893812 0.41810438 0.75675828
0.54649089 0.56151246 0.76826888
0.09587469 0.11605806 0.10780983
0.19244773 0.30181354 0.07308924
0.08866289 0.61609722 0.11010479
0.20276168 0.79212369 0.07140789
0.58507942 0.08792884 0.10858714
0.68182288 0.26806185 0.07213011
0.58534973 0.58763114 0.10885915
0.68731159 0.76579591 0.07145342
0.61355823 0.23516975 0.56441237
0.08115020 0.01990371 0.61810869
0.77086241 0.86158409 0.69572364
0.14476682 0.26652635 0.67186152
0.10243323 0.61869836 0.65214703
0.84898424 0.48666955 0.76449062
0.56872424 0.54173914 0.80782278
0.37825454 0.69504200 0.69900116
position of ions in cartesian coordinates (Angst):
1.17784068 1.28668484 9.05160560
3.57171950 1.22723036 7.20399895
2.96818214 0.87455818 14.28062676
0.90869487 3.89273959 3.51471918
0.84044409 3.74125537 10.84502706
3.35490175 3.63297551 5.36440925
3.30840614 3.42475781 12.58764420
1.18568788 6.16980193 8.95691396
3.62914122 6.10227370 7.19253133
3.08910126 5.83663350 14.37849472
1.03621547 8.75042616 3.44225760
0.79037885 8.55526234 10.86837837
3.43433189 8.51394174 5.36125448
3.29541667 8.20075696 12.61732754
6.01828575 1.70701008 9.06833132
8.40243671 0.98313300 7.22858934
7.91398230 1.18885488 14.44251554
5.74418290 3.61504898 3.48805989
5.77685619 4.15760707 10.80797291
8.18255973 3.40601363 5.38450318
8.09215252 3.44946492 12.56249763
6.09018616 6.63398996 9.03122187
8.46477551 5.91099913 7.15535582
7.95256923 6.41026944 15.30733078
5.81538065 8.49233069 3.46609386
5.67960973 9.03164002 10.86046192
8.28095388 8.30498630 5.31301103
8.12099892 8.34832377 12.77436047
9.39555130 3.79279600 15.23871016
5.31659463 2.09722741 15.32450912
6.23693299 4.61077475 16.93589424
0.62652489 0.18710468 2.42948204
0.72313563 0.31883542 10.28094804
2.86660949 2.38483823 6.29650972
3.01546928 1.84140033 12.95753892
1.43364585 2.65689263 2.52903071
1.45089076 2.73381049 9.73042192
4.00377183 4.80941418 6.28426689
3.43412483 4.31101443 13.95587296
4.46186936 3.04907071 4.32102520
4.29874185 3.69229922 11.26895562
2.09919586 4.28254503 4.56268171
1.85120223 3.95167528 12.06386945
2.53403166 0.72343644 8.35546895
1.46779082 0.75162043 14.91447178
0.06553767 1.44881298 7.88298091
8.72696973 2.25810740 15.39831498
0.42388572 5.10914176 2.57855729
0.61985773 5.17497390 10.11190561
2.93338615 7.27063238 6.29237568
3.63719607 6.70341912 13.10247614
1.54461582 7.47001481 2.50697448
1.33260855 7.62273062 9.66345460
4.03869927 9.70760428 6.29395845
3.61144767 9.18396713 13.87754790
4.57312728 7.92590682 4.35634477
4.21493787 8.51873595 11.33883359
2.20448967 9.14959618 4.51045345
1.74978579 8.46884142 12.18112312
2.62897866 5.66490526 8.40531087
0.20894122 6.29767986 7.66883645
9.14263231 5.34509843 15.84333899
5.36605641 9.66441745 2.45686174
5.53733544 0.82093275 10.35167456
7.89437001 1.93817701 6.01729606
7.60177244 1.95090816 13.01828010
6.26766882 2.34655913 2.54502291
6.34871428 3.20276397 9.61865197
8.49507635 4.37400347 6.65146649
8.88906474 4.19990190 13.74050066
9.43091217 3.24788778 4.36344382
9.15163431 3.22034477 11.42057254
6.90858480 3.98835544 4.56618931
6.80674117 4.26391575 12.06177408
7.32307826 0.98897754 8.43830993
6.51148038 0.92380811 15.26566957
4.88169716 1.85091410 7.92509708
3.85069694 1.43026349 15.54907538
5.32934381 4.80388291 2.48514574
5.65742357 5.68111152 10.27131528
7.97938637 6.81792433 5.89877660
7.99632161 7.01357050 13.75555622
6.30777537 7.20943942 2.52712768
6.24768244 8.13373669 9.63554755
8.59727848 9.24351048 6.60499604
8.62493510 9.53609411 13.89957086
9.52823600 8.17171343 4.29251933
9.05610090 8.11304707 11.39442209
7.01096740 8.90172699 4.49791355
6.68635340 8.86227468 12.17327391
7.49278251 6.10011796 8.43713035
6.60287450 5.51862684 15.60094637
4.99790139 6.67913140 7.83830596
3.88110380 6.02622474 15.79136421
5.53652394 3.21301422 16.46623555
5.32022644 2.73019651 13.80610964
8.10904264 7.63416763 16.38810752
1.17848966 3.55089452 15.72951561
1.54573846 6.35750443 14.53381016
7.59022230 4.07414287 17.72909082
5.32518211 5.47155709 17.99875747
0.93423366 1.13090688 2.52573420
1.87527226 2.94096771 1.71231133
0.86395957 6.00344846 2.57949979
1.97577469 7.71870671 1.67292120
5.70120109 0.85680675 2.54394477
6.64390033 2.61208045 1.68984114
5.70383508 5.72606587 2.55031733
6.69738407 7.46216040 1.67398786
5.97870773 2.29156930 13.22287239
0.79075352 0.19394812 14.48085259
7.51153000 8.39555108 16.29919081
1.41065422 2.59711804 15.74015669
0.99814217 6.02879480 15.27829193
8.27277411 4.74226383 17.91024161
5.54183099 5.27887954 18.92541359
3.68583328 6.77271166 16.37597550
--------------------------------------------------------------------------------------------------------
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 426131. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12065. 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 1341
Maximum index for augmentation-charges 1355 (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 : 2901
total energy-change (2. order) : 0.4224233E+04 (-0.2387680E+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 = 46229.85765657
-Hartree energ DENC = -76335.54923277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92127417
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00608079
eigenvalues EBANDS = -1943.06278968
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.23290549 eV
energy without entropy = 4224.22682471 energy(sigma->0) = 4224.23087856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4654281E+04 (-0.4556978E+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 = 46229.85765657
-Hartree energ DENC = -76335.54923277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92127417
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02228714
eigenvalues EBANDS = -6597.36046716
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.04856564 eV
energy without entropy = -430.07085278 energy(sigma->0) = -430.05599468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5128846E+03 (-0.5107279E+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 = 46229.85765657
-Hartree energ DENC = -76335.54923277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92127417
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18721431
eigenvalues EBANDS = -7110.41002185
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.93319316 eV
energy without entropy = -943.12040747 energy(sigma->0) = -942.99559793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1226148E+02 (-0.1221565E+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 = 46229.85765657
-Hartree energ DENC = -76335.54923277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92127417
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19049060
eigenvalues EBANDS = -7122.67478123
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.19467625 eV
energy without entropy = -955.38516685 energy(sigma->0) = -955.25817312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.4033997E+00 (-0.4028426E+00)
number of electron 560.0000451 magnetization
augmentation part 51.8702215 magnetization
Broyden mixing:
rms(total) = 0.81239E+01 rms(broyden)= 0.81182E+01
rms(prec ) = 0.84363E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -76335.54923277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92127417
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.19046104
eigenvalues EBANDS = -7123.07815133
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.59807591 eV
energy without entropy = -955.78853695 energy(sigma->0) = -955.66156292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079419E+03 (-0.4712435E+02)
number of electron 560.0000373 magnetization
augmentation part 42.2298000 magnetization
Broyden mixing:
rms(total) = 0.37626E+01 rms(broyden)= 0.37603E+01
rms(prec ) = 0.37961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -77658.40220781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.76005652
PAW double counting = 45905.41677258 -45508.76966502
entropy T*S EENTRO = 0.07188847
eigenvalues EBANDS = -5752.30786926
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.65619697 eV
energy without entropy = -847.72808543 energy(sigma->0) = -847.68015979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.5536935E+00 (-0.1463049E+01)
number of electron 560.0000370 magnetization
augmentation part 41.5518472 magnetization
Broyden mixing:
rms(total) = 0.14750E+01 rms(broyden)= 0.14748E+01
rms(prec ) = 0.15038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
1.2837 1.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -77877.47644008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.89199137
PAW double counting = 65534.23717068 -65137.26066882
entropy T*S EENTRO = 0.09749112
eigenvalues EBANDS = -5544.16687526
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10250344 eV
energy without entropy = -847.19999456 energy(sigma->0) = -847.13500048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3527047E+00 (-0.1402847E+00)
number of electron 560.0000373 magnetization
augmentation part 41.7608867 magnetization
Broyden mixing:
rms(total) = 0.59617E+00 rms(broyden)= 0.59603E+00
rms(prec ) = 0.61664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4951
1.0802 1.0802 2.3249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -77987.69297433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.95498392
PAW double counting = 75873.69382004 -75476.75219341
entropy T*S EENTRO = 0.12446790
eigenvalues EBANDS = -5437.65273044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74979876 eV
energy without entropy = -846.87426666 energy(sigma->0) = -846.79128806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4618555E-01 (-0.9198519E-01)
number of electron 560.0000374 magnetization
augmentation part 41.6982387 magnetization
Broyden mixing:
rms(total) = 0.13320E+00 rms(broyden)= 0.13291E+00
rms(prec ) = 0.14838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
2.5298 1.1262 1.1262 0.7797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -78106.60131433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.08815587
PAW double counting = 82595.20658637 -82198.78399067
entropy T*S EENTRO = 0.03996696
eigenvalues EBANDS = -5323.22784498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70361321 eV
energy without entropy = -846.74358017 energy(sigma->0) = -846.71693553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.3585742E-01 (-0.1329346E-01)
number of electron 560.0000372 magnetization
augmentation part 41.6652433 magnetization
Broyden mixing:
rms(total) = 0.15875E+00 rms(broyden)= 0.15827E+00
rms(prec ) = 0.18014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
2.5354 1.1295 1.1295 0.5479 0.5479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -78141.34712540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20901779
PAW double counting = 83328.33871663 -82931.96733685
entropy T*S EENTRO = 0.10368324
eigenvalues EBANDS = -5289.57953876
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66775579 eV
energy without entropy = -846.77143903 energy(sigma->0) = -846.70231687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.3603597E-01 (-0.2773108E-02)
number of electron 560.0000373 magnetization
augmentation part 41.6633484 magnetization
Broyden mixing:
rms(total) = 0.10069E+00 rms(broyden)= 0.99903E-01
rms(prec ) = 0.11512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1036
2.5364 1.2010 1.1081 0.7475 0.7475 0.2812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -78145.69493717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25211956
PAW double counting = 83257.23140663 -82860.84010653
entropy T*S EENTRO = 0.12920792
eigenvalues EBANDS = -5285.28423779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63171982 eV
energy without entropy = -846.76092774 energy(sigma->0) = -846.67478913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.5324467E-02 (-0.7461428E-02)
number of electron 560.0000372 magnetization
augmentation part 41.6588236 magnetization
Broyden mixing:
rms(total) = 0.80804E-01 rms(broyden)= 0.80385E-01
rms(prec ) = 0.92608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0740
2.5296 1.5792 0.9826 0.9826 0.5817 0.5817 0.2807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -78156.44843946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34213656
PAW double counting = 83058.85083430 -82662.41753152
entropy T*S EENTRO = 0.14039662
eigenvalues EBANDS = -5274.66861942
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62639536 eV
energy without entropy = -846.76679198 energy(sigma->0) = -846.67319423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.6124935E-02 (-0.3476179E-02)
number of electron 560.0000372 magnetization
augmentation part 41.6573678 magnetization
Broyden mixing:
rms(total) = 0.64386E-01 rms(broyden)= 0.64034E-01
rms(prec ) = 0.79899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0119
2.5401 1.6846 0.9942 0.9942 0.6190 0.6190 0.3958 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -78167.22721292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46448713
PAW double counting = 82810.86339617 -82414.37857739
entropy T*S EENTRO = 0.14020447
eigenvalues EBANDS = -5264.05739545
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62027042 eV
energy without entropy = -846.76047489 energy(sigma->0) = -846.66700525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.4430413E-02 (-0.1611508E-02)
number of electron 560.0000372 magnetization
augmentation part 41.6576801 magnetization
Broyden mixing:
rms(total) = 0.36062E-01 rms(broyden)= 0.35527E-01
rms(prec ) = 0.49425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0419
2.5594 2.0735 1.0335 1.0335 0.9460 0.5046 0.5046 0.4856 0.2362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -78175.49343571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52606651
PAW double counting = 82721.95139475 -82325.44078137
entropy T*S EENTRO = 0.14245414
eigenvalues EBANDS = -5255.87636590
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61584001 eV
energy without entropy = -846.75829414 energy(sigma->0) = -846.66332472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.3515686E-02 (-0.1489223E-02)
number of electron 560.0000372 magnetization
augmentation part 41.6599819 magnetization
Broyden mixing:
rms(total) = 0.33991E-01 rms(broyden)= 0.33665E-01
rms(prec ) = 0.46136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0767
2.6733 2.4963 1.1405 1.1405 1.0251 0.6710 0.6710 0.3619 0.3619 0.2258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -78190.33856706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61879597
PAW double counting = 82555.02936209 -82158.46549940
entropy T*S EENTRO = 0.14683294
eigenvalues EBANDS = -5241.17807643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61232432 eV
energy without entropy = -846.75915726 energy(sigma->0) = -846.66126864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3739269E-04 (-0.1145116E-02)
number of electron 560.0000372 magnetization
augmentation part 41.6607315 magnetization
Broyden mixing:
rms(total) = 0.44493E-01 rms(broyden)= 0.44382E-01
rms(prec ) = 0.53414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0168
2.5768 2.5768 1.1326 1.1326 0.9306 0.7561 0.7561 0.3725 0.3725 0.3495
0.2287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -78205.04160136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69624776
PAW double counting = 82435.79006999 -82039.18812257
entropy T*S EENTRO = 0.15004074
eigenvalues EBANDS = -5226.59374905
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61228693 eV
energy without entropy = -846.76232767 energy(sigma->0) = -846.66230051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1476913E-02 (-0.4243277E-03)
number of electron 560.0000372 magnetization
augmentation part 41.6603726 magnetization
Broyden mixing:
rms(total) = 0.25024E-01 rms(broyden)= 0.24970E-01
rms(prec ) = 0.31546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0195
2.7231 2.5222 1.1566 1.1566 0.9148 0.9148 0.8831 0.4991 0.4991 0.3687
0.3687 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -78207.01938552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70597118
PAW double counting = 82444.88796528 -82048.28817532
entropy T*S EENTRO = 0.14889001
eigenvalues EBANDS = -5224.62090322
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61081002 eV
energy without entropy = -846.75970003 energy(sigma->0) = -846.66044002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2985
total energy-change (2. order) :-0.1539532E-02 (-0.2690381E-03)
number of electron 560.0000372 magnetization
augmentation part 41.6597225 magnetization
Broyden mixing:
rms(total) = 0.10128E-01 rms(broyden)= 0.99170E-02
rms(prec ) = 0.15245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0641
2.8894 2.5585 1.6247 1.0798 1.0093 1.0093 0.8102 0.8102 0.5287 0.5287
0.3784 0.3784 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -78215.13375460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74322630
PAW double counting = 82473.71627480 -82077.11184210
entropy T*S EENTRO = 0.14865757
eigenvalues EBANDS = -5216.54973909
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61234955 eV
energy without entropy = -846.76100712 energy(sigma->0) = -846.66190207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.3931957E-02 (-0.2024424E-03)
number of electron 560.0000372 magnetization
augmentation part 41.6590082 magnetization
Broyden mixing:
rms(total) = 0.17833E-01 rms(broyden)= 0.17682E-01
rms(prec ) = 0.21488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
3.9643 2.5785 2.0268 1.0499 1.0606 1.0606 0.9689 0.9689 0.6402 0.5849
0.5849 0.3778 0.3778 0.2277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -78225.03997764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77869497
PAW double counting = 82505.84241541 -82109.23572812
entropy T*S EENTRO = 0.14963336
eigenvalues EBANDS = -5206.68614705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61628151 eV
energy without entropy = -846.76591486 energy(sigma->0) = -846.66615929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4071185E-02 (-0.2300105E-03)
number of electron 560.0000372 magnetization
augmentation part 41.6587420 magnetization
Broyden mixing:
rms(total) = 0.64627E-02 rms(broyden)= 0.62981E-02
rms(prec ) = 0.81737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2024
4.4522 2.6172 2.1718 1.2434 1.0976 1.0976 0.9220 0.9220 0.7040 0.7040
0.5613 0.5613 0.3773 0.3773 0.2277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -78234.70975422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80457282
PAW double counting = 82513.41984917 -82116.81125946
entropy T*S EENTRO = 0.15139315
eigenvalues EBANDS = -5197.04998171
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62035269 eV
energy without entropy = -846.77174584 energy(sigma->0) = -846.67081708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1591443E-02 (-0.8009350E-04)
number of electron 560.0000372 magnetization
augmentation part 41.6582994 magnetization
Broyden mixing:
rms(total) = 0.45750E-02 rms(broyden)= 0.45684E-02
rms(prec ) = 0.54672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2015
4.7492 2.6125 2.3432 0.9043 0.9043 1.0939 1.0939 0.9448 0.9448 0.9662
0.5655 0.5655 0.5541 0.3773 0.3773 0.2277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -78236.69799900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80564747
PAW double counting = 82524.03026188 -82127.42593229
entropy T*S EENTRO = 0.15098597
eigenvalues EBANDS = -5195.05973574
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62194414 eV
energy without entropy = -846.77293011 energy(sigma->0) = -846.67227279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.9823067E-03 (-0.1455477E-04)
number of electron 560.0000372 magnetization
augmentation part 41.6581861 magnetization
Broyden mixing:
rms(total) = 0.26389E-02 rms(broyden)= 0.26299E-02
rms(prec ) = 0.33268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
5.1929 2.7177 2.3841 1.4460 1.0906 1.0906 1.0523 1.0523 0.9092 0.9092
0.6291 0.6291 0.5846 0.5846 0.3773 0.3773 0.2277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -78238.02359415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80550561
PAW double counting = 82533.13983132 -82136.53726045
entropy T*S EENTRO = 0.15098902
eigenvalues EBANDS = -5193.73322536
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62292644 eV
energy without entropy = -846.77391546 energy(sigma->0) = -846.67325612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.1030202E-02 (-0.8265714E-05)
number of electron 560.0000372 magnetization
augmentation part 41.6581665 magnetization
Broyden mixing:
rms(total) = 0.32563E-02 rms(broyden)= 0.32426E-02
rms(prec ) = 0.38768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3371
6.3450 2.7682 2.5308 1.9812 0.9203 0.9203 1.0400 1.0537 1.0537 0.9912
0.9912 0.7730 0.5696 0.5696 0.5778 0.3773 0.3773 0.2277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -78239.12109421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80292344
PAW double counting = 82533.90475491 -82137.30345267
entropy T*S EENTRO = 0.15073977
eigenvalues EBANDS = -5192.63265546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62395664 eV
energy without entropy = -846.77469641 energy(sigma->0) = -846.67420323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.6136027E-03 (-0.6075220E-05)
number of electron 560.0000372 magnetization
augmentation part 41.6581645 magnetization
Broyden mixing:
rms(total) = 0.10885E-02 rms(broyden)= 0.10457E-02
rms(prec ) = 0.13723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
6.9238 3.0229 2.5577 2.1317 0.9193 0.9193 1.1512 1.1512 1.0238 1.0238
1.0110 1.0110 0.7698 0.5705 0.5705 0.5812 0.3773 0.3773 0.2277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -78240.07373743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80273147
PAW double counting = 82532.37614641 -82135.77489012
entropy T*S EENTRO = 0.15073582
eigenvalues EBANDS = -5191.68038396
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62457025 eV
energy without entropy = -846.77530606 energy(sigma->0) = -846.67481552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2157
total energy-change (2. order) :-0.2737279E-03 (-0.1983882E-05)
number of electron 560.0000372 magnetization
augmentation part 41.6581989 magnetization
Broyden mixing:
rms(total) = 0.53531E-03 rms(broyden)= 0.53410E-03
rms(prec ) = 0.68542E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4248
7.4218 3.2641 2.5493 2.2141 1.6679 0.9142 0.9142 1.0880 1.0880 1.0837
1.0837 0.8961 0.8961 0.7090 0.5705 0.5705 0.5815 0.3773 0.3773 0.2277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -78240.34013170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80197358
PAW double counting = 82531.38034722 -82134.77882086
entropy T*S EENTRO = 0.15066125
eigenvalues EBANDS = -5191.41370103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62484398 eV
energy without entropy = -846.77550523 energy(sigma->0) = -846.67506439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1125898E-03 (-0.9735129E-06)
number of electron 560.0000372 magnetization
augmentation part 41.6581858 magnetization
Broyden mixing:
rms(total) = 0.10105E-02 rms(broyden)= 0.10076E-02
rms(prec ) = 0.11524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4346
7.5832 3.4940 2.5294 2.3502 1.4611 1.4611 0.9163 0.9163 1.1089 1.1089
1.0198 1.0198 0.9678 0.7451 0.7451 0.5704 0.5704 0.5771 0.3773 0.3773
0.2277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -78240.43568882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80184673
PAW double counting = 82530.54956906 -82133.94782397
entropy T*S EENTRO = 0.15060620
eigenvalues EBANDS = -5191.31829333
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62495656 eV
energy without entropy = -846.77556276 energy(sigma->0) = -846.67515863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3946977E-04 (-0.4315009E-06)
number of electron 560.0000372 magnetization
augmentation part 41.6581838 magnetization
Broyden mixing:
rms(total) = 0.41592E-03 rms(broyden)= 0.41262E-03
rms(prec ) = 0.46767E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4867
7.8265 3.8925 2.4928 2.4928 1.8684 1.8684 0.9188 0.9188 1.0315 1.0315
1.1161 1.1161 0.9907 0.8251 0.8251 0.7931 0.5703 0.5703 0.5774 0.3773
0.3773 0.2277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -78240.43786032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80185949
PAW double counting = 82530.27126273 -82133.66941793
entropy T*S EENTRO = 0.15051909
eigenvalues EBANDS = -5191.31618666
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62499603 eV
energy without entropy = -846.77551513 energy(sigma->0) = -846.67516907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2330929E-04 (-0.3922605E-06)
number of electron 560.0000372 magnetization
augmentation part 41.6581819 magnetization
Broyden mixing:
rms(total) = 0.20003E-03 rms(broyden)= 0.19554E-03
rms(prec ) = 0.23742E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5060
8.0018 4.3824 2.5423 2.5423 2.4293 1.3404 1.3404 0.9219 0.9219 1.0157
1.0157 1.0762 1.0762 0.9653 0.2277 0.3773 0.3773 0.8143 0.8143 0.5703
0.5703 0.7365 0.5776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -78240.45147671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80210396
PAW double counting = 82530.27325159 -82133.67132349
entropy T*S EENTRO = 0.15045476
eigenvalues EBANDS = -5191.30285702
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62501934 eV
energy without entropy = -846.77547411 energy(sigma->0) = -846.67517093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4275127E-05 (-0.1343621E-06)
number of electron 560.0000372 magnetization
augmentation part 41.6581819 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46229.85765657
-Hartree energ DENC = -78240.46795306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80225200
PAW double counting = 82530.39118368 -82133.78923872
entropy T*S EENTRO = 0.15044314
eigenvalues EBANDS = -5191.28653824
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62502362 eV
energy without entropy = -846.77546676 energy(sigma->0) = -846.67517133
--------------------------------------------------------------------------------------------------------
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 -90.0945 2 -90.1128 3 -90.1539 4 -89.9308 5 -89.9736
6 -90.1127 7 -90.2896 8 -90.0500 9 -90.0704 10 -89.6588
11 -89.9299 12 -90.2215 13 -90.1103 14 -90.0186 15 -90.2127
16 -90.0751 17 -90.9093 18 -89.9349 19 -90.1779 20 -90.0839
21 -90.2291 22 -90.0126 23 -90.0059 24 -90.5314 25 -89.9353
26 -90.3274 27 -90.0948 28 -91.0426 29 -90.6600 30 -90.3486
31 -90.0883 32 -75.4854 33 -76.0844 34 -75.9900 35 -76.0286
36 -76.4795 37 -75.9421 38 -75.9864 39 -75.6979 40 -75.9958
41 -76.1347 42 -76.0171 43 -75.7646 44 -75.9728 45 -76.2526
46 -75.9482 47 -76.4318 48 -75.4681 49 -75.9360 50 -75.9454
51 -75.8473 52 -76.4651 53 -76.0592 54 -76.0019 55 -76.1167
56 -76.0035 57 -76.0834 58 -76.0132 59 -76.1543 60 -75.9474
61 -75.9191 62 -76.3134 63 -75.4743 64 -76.2454 65 -75.9548
66 -76.6676 67 -76.5137 68 -76.1929 69 -75.9596 70 -76.3718
71 -76.0180 72 -76.1753 73 -76.0107 74 -76.3237 75 -76.0115
76 -76.4775 77 -76.0614 78 -76.1952 79 -75.4726 80 -75.8737
81 -75.9375 82 -76.3845 83 -76.5170 84 -75.9845 85 -75.9858
86 -76.7068 87 -76.0279 88 -76.3196 89 -76.0235 90 -76.2243
91 -75.9541 92 -76.0313 93 -75.9640 94 -75.8587 95 -76.2271
96 -76.1132 97 -76.1232 98 -76.1049 99 -75.7660 100 -75.8600
101 -75.8862 102 -38.9649 103 -40.7103 104 -38.9777 105 -40.6873
106 -38.9477 107 -40.7396 108 -38.9657 109 -40.7427 110 -40.1591
111 -40.2227 112 -40.3805 113 -39.9364 114 -39.6826 115 -40.1624
116 -40.2642 117 -40.1452
E-fermi : -2.3152 XC(G=0): -6.1300 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1757 2.00000
2 -21.6825 2.00000
3 -21.6061 2.00000
4 -21.5239 2.00000
5 -21.4949 2.00000
6 -21.3788 2.00000
7 -21.3703 2.00000
8 -21.3556 2.00000
9 -21.3251 2.00000
10 -21.2811 2.00000
11 -21.2720 2.00000
12 -21.2558 2.00000
13 -21.1637 2.00000
14 -21.1189 2.00000
15 -21.0076 2.00000
16 -20.9783 2.00000
17 -20.9156 2.00000
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19 -20.8127 2.00000
20 -20.7780 2.00000
21 -20.7746 2.00000
22 -20.7692 2.00000
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24 -20.6845 2.00000
25 -20.5760 2.00000
26 -20.5101 2.00000
27 -20.4374 2.00000
28 -20.4018 2.00000
29 -20.3320 2.00000
30 -20.3187 2.00000
31 -20.3179 2.00000
32 -20.2821 2.00000
33 -20.2347 2.00000
34 -20.1746 2.00000
35 -20.1265 2.00000
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37 -20.0890 2.00000
38 -20.0694 2.00000
39 -20.0612 2.00000
40 -20.0183 2.00000
41 -20.0093 2.00000
42 -19.9613 2.00000
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45 -19.8722 2.00000
46 -19.8578 2.00000
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53 -19.7065 2.00000
54 -19.6933 2.00000
55 -19.6740 2.00000
56 -19.6708 2.00000
57 -19.6566 2.00000
58 -19.6456 2.00000
59 -19.6437 2.00000
60 -19.6340 2.00000
61 -19.6283 2.00000
62 -19.6240 2.00000
63 -19.6223 2.00000
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65 -19.5879 2.00000
66 -19.5774 2.00000
67 -19.5681 2.00000
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69 -19.5554 2.00000
70 -19.4451 2.00000
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73 -11.0008 2.00000
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76 -10.7050 2.00000
77 -10.6929 2.00000
78 -10.6392 2.00000
79 -10.6274 2.00000
80 -10.4677 2.00000
81 -10.3216 2.00000
82 -9.9757 2.00000
83 -9.9608 2.00000
84 -9.8797 2.00000
85 -9.7786 2.00000
86 -9.7548 2.00000
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88 -9.6856 2.00000
89 -9.6639 2.00000
90 -9.5690 2.00000
91 -9.5613 2.00000
92 -9.2238 2.00000
93 -9.0008 2.00000
94 -8.9074 2.00000
95 -8.8575 2.00000
96 -8.8046 2.00000
97 -8.7461 2.00000
98 -8.7243 2.00000
99 -8.6092 2.00000
100 -8.5659 2.00000
101 -8.5270 2.00000
102 -8.4861 2.00000
103 -8.4190 2.00000
104 -8.3687 2.00000
105 -8.2893 2.00000
106 -8.2127 2.00000
107 -8.1490 2.00000
108 -8.1057 2.00000
109 -8.0353 2.00000
110 -8.0269 2.00000
111 -8.0068 2.00000
112 -7.9966 2.00000
113 -7.9000 2.00000
114 -7.8877 2.00000
115 -7.8634 2.00000
116 -7.8329 2.00000
117 -7.8215 2.00000
118 -7.8068 2.00000
119 -7.7419 2.00000
120 -7.7171 2.00000
121 -7.6949 2.00000
122 -7.6457 2.00000
123 -7.6414 2.00000
124 -7.6045 2.00000
125 -7.5503 2.00000
126 -7.5287 2.00000
127 -7.5102 2.00000
128 -7.4831 2.00000
129 -7.4612 2.00000
130 -7.4522 2.00000
131 -7.3966 2.00000
132 -7.3887 2.00000
133 -7.3432 2.00000
134 -7.3360 2.00000
135 -7.3225 2.00000
136 -7.2421 2.00000
137 -7.1927 2.00000
138 -7.1512 2.00000
139 -6.9448 2.00000
140 -6.7970 2.00000
141 -6.6922 2.00000
142 -6.3270 2.00000
143 -6.0702 2.00000
144 -5.8061 2.00000
145 -5.7487 2.00000
146 -5.6708 2.00000
147 -5.6447 2.00000
148 -5.5838 2.00000
149 -5.4958 2.00000
150 -5.4591 2.00000
151 -5.4134 2.00000
152 -5.4030 2.00000
153 -5.3862 2.00000
154 -5.3528 2.00000
155 -5.3388 2.00000
156 -5.2917 2.00000
157 -5.2706 2.00000
158 -5.2667 2.00000
159 -5.2458 2.00000
160 -5.2153 2.00000
161 -5.1762 2.00000
162 -5.1491 2.00000
163 -5.1313 2.00000
164 -5.1250 2.00000
165 -5.1108 2.00000
166 -5.0780 2.00000
167 -5.0228 2.00000
168 -4.9927 2.00000
169 -4.9602 2.00000
170 -4.9383 2.00000
171 -4.9059 2.00000
172 -4.8886 2.00000
173 -4.8664 2.00000
174 -4.8421 2.00000
175 -4.8266 2.00000
176 -4.8036 2.00000
177 -4.7718 2.00000
178 -4.7549 2.00000
179 -4.7104 2.00000
180 -4.6970 2.00000
181 -4.6685 2.00000
182 -4.6406 2.00000
183 -4.6343 2.00000
184 -4.6137 2.00000
185 -4.5835 2.00000
186 -4.5621 2.00000
187 -4.5443 2.00000
188 -4.5348 2.00000
189 -4.5339 2.00000
190 -4.5168 2.00000
191 -4.4870 2.00000
192 -4.4437 2.00000
193 -4.4325 2.00000
194 -4.4115 2.00000
195 -4.4050 2.00000
196 -4.3932 2.00000
197 -4.3457 2.00000
198 -4.3346 2.00000
199 -4.3226 2.00000
200 -4.2775 2.00000
201 -4.2475 2.00000
202 -4.2030 2.00000
203 -4.1787 2.00000
204 -4.1559 2.00000
205 -4.1446 2.00000
206 -4.1288 2.00000
207 -4.1119 2.00000
208 -4.0789 2.00000
209 -4.0604 2.00000
210 -4.0383 2.00000
211 -4.0220 2.00000
212 -4.0120 2.00000
213 -3.9734 2.00000
214 -3.9047 2.00000
215 -3.8814 2.00000
216 -3.8639 2.00000
217 -3.8288 2.00000
218 -3.8144 2.00000
219 -3.7758 2.00000
220 -3.7744 2.00000
221 -3.7655 2.00000
222 -3.7241 2.00000
223 -3.7048 2.00000
224 -3.6790 2.00000
225 -3.6624 2.00000
226 -3.6250 2.00000
227 -3.6098 2.00000
228 -3.5964 2.00000
229 -3.5823 2.00000
230 -3.5730 2.00000
231 -3.5638 2.00000
232 -3.5400 2.00000
233 -3.5367 2.00000
234 -3.4803 2.00000
235 -3.4640 2.00000
236 -3.4250 2.00000
237 -3.4055 2.00000
238 -3.4000 2.00000
239 -3.3788 2.00000
240 -3.3703 2.00000
241 -3.3570 2.00000
242 -3.3104 2.00000
243 -3.2977 2.00000
244 -3.2734 2.00000
245 -3.2495 2.00000
246 -3.2225 2.00000
247 -3.1988 2.00000
248 -3.1672 2.00000
249 -3.1574 2.00000
250 -3.1520 2.00000
251 -3.1252 2.00000
252 -3.0956 2.00000
253 -3.0804 2.00000
254 -3.0553 2.00000
255 -3.0166 2.00001
256 -3.0036 2.00001
257 -2.9938 2.00002
258 -2.9684 2.00004
259 -2.9640 2.00004
260 -2.9438 2.00008
261 -2.9255 2.00014
262 -2.8960 2.00032
263 -2.8888 2.00038
264 -2.8667 2.00068
265 -2.8542 2.00093
266 -2.8438 2.00119
267 -2.7638 2.00676
268 -2.7566 2.00776
269 -2.6980 2.02090
270 -2.6754 2.02880
271 -2.6611 2.03458
272 -2.6132 2.05623
273 -2.5655 2.07071
274 -2.5581 2.07088
275 -2.5388 2.06685
276 -2.5012 2.03248
277 -2.4664 1.95586
278 -2.4394 1.85826
279 -2.4134 1.73026
280 -2.4048 1.68045
281 2.7218 -0.00000
282 3.1033 0.00000
283 3.6582 0.00000
284 4.0682 0.00000
285 4.3572 0.00000
286 4.3702 0.00000
287 4.4319 0.00000
288 4.5688 0.00000
289 4.6788 0.00000
290 4.8811 0.00000
291 5.0302 0.00000
292 5.0798 0.00000
293 5.1085 0.00000
294 5.2244 0.00000
295 5.2930 0.00000
296 5.3353 0.00000
297 5.3961 0.00000
298 5.4589 0.00000
299 5.4929 0.00000
300 5.5720 0.00000
301 5.5906 0.00000
302 5.7505 0.00000
303 5.7953 0.00000
304 5.8265 0.00000
305 5.9111 0.00000
306 5.9713 0.00000
307 6.0300 0.00000
308 6.1271 0.00000
309 6.1588 0.00000
310 6.2309 0.00000
311 6.2504 0.00000
312 6.2719 0.00000
313 6.3234 0.00000
314 6.3790 0.00000
315 6.4113 0.00000
316 6.4410 0.00000
317 6.4670 0.00000
318 6.4983 0.00000
319 6.5313 0.00000
320 6.5783 0.00000
321 6.6020 0.00000
322 6.6209 0.00000
323 6.6518 0.00000
324 6.7172 0.00000
325 6.7422 0.00000
326 6.7891 0.00000
327 6.8012 0.00000
328 6.8317 0.00000
329 6.8519 0.00000
330 6.9008 0.00000
331 6.9213 0.00000
332 6.9472 0.00000
333 6.9676 0.00000
334 7.0022 0.00000
335 7.0208 0.00000
336 7.0813 0.00000
337 7.1061 0.00000
338 7.1341 0.00000
339 7.1789 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1559 2.00000
2 -21.7061 2.00000
3 -21.5848 2.00000
4 -21.5304 2.00000
5 -21.4635 2.00000
6 -21.4461 2.00000
7 -21.4061 2.00000
8 -21.3417 2.00000
9 -21.2757 2.00000
10 -21.2671 2.00000
11 -21.2415 2.00000
12 -21.1925 2.00000
13 -21.1547 2.00000
14 -21.1422 2.00000
15 -21.1245 2.00000
16 -21.0716 2.00000
17 -21.0283 2.00000
18 -20.9739 2.00000
19 -20.7805 2.00000
20 -20.7752 2.00000
21 -20.7467 2.00000
22 -20.7017 2.00000
23 -20.6609 2.00000
24 -20.6222 2.00000
25 -20.4954 2.00000
26 -20.4794 2.00000
27 -20.4427 2.00000
28 -20.4249 2.00000
29 -20.4030 2.00000
30 -20.3673 2.00000
31 -20.2632 2.00000
32 -20.2341 2.00000
33 -20.1840 2.00000
34 -20.1608 2.00000
35 -20.1514 2.00000
36 -20.1368 2.00000
37 -20.1141 2.00000
38 -20.0576 2.00000
39 -20.0358 2.00000
40 -20.0118 2.00000
41 -19.9763 2.00000
42 -19.9417 2.00000
43 -19.9111 2.00000
44 -19.8978 2.00000
45 -19.8806 2.00000
46 -19.8596 2.00000
47 -19.8506 2.00000
48 -19.8260 2.00000
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soft charge-density along one line, spin component 1
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------------------------ 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 57575.88508 57838.14537-69184.36171 40.41709 281.07200 -263.15171
Hartree 67725.55242 67530.70884-57015.74374 42.13202 281.09769 -143.29786
E(xc) -2611.33207 -2609.01968 -2611.03743 0.94703 -0.07421 -0.56625
Local ************************118302.78197 -56.52182 -564.85093 367.81776
n-local -801.61842 -793.67844 -777.96908 -8.90058 -1.64356 -1.39692
augment 337.22279 330.13936 329.04810 -0.56721 0.36883 2.52182
Kinetic 10565.82367 10452.22801 10432.35557 -11.16288 4.99535 38.06146
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.3347998 -24.8281612 -41.3291314 6.3436533 0.9651801 -0.0117058
in kB -11.0447613 -17.8822755 -29.7669612 4.5689632 0.6951629 -0.0084310
external PRESSURE = -19.5646660 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
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length of vectors
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-.768E+02 -.457E+02 0.116E+03 0.948E+02 0.571E+02 -.130E+03 -.180E+02 -.114E+02 0.135E+02 -.654E-03 0.279E-04 0.140E-02
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-.635E+02 -.107E+03 -.478E+03 0.711E+02 0.131E+03 0.473E+03 -.759E+01 -.244E+02 0.499E+01 0.138E-04 0.588E-03 0.199E-02
-.107E+00 0.700E+02 0.697E+03 0.528E+00 -.868E+02 -.700E+03 -.322E+00 0.168E+02 0.341E+01 0.559E-03 0.476E-03 -.102E-03
0.703E+01 0.598E+02 -.123E+03 -.112E+02 -.754E+02 0.109E+03 0.528E+01 0.153E+02 0.122E+02 -.667E-03 0.172E-03 0.206E-02
0.563E+01 -.824E+02 0.643E+03 -.844E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.512E+01 -.927E-03 -.134E-03 0.196E-03
-.915E-01 -.147E+03 -.321E+03 -.705E+01 0.168E+03 0.335E+03 0.714E+01 -.211E+02 -.142E+02 -.229E-03 0.204E-03 0.180E-02
-.305E+02 0.588E+02 0.148E+03 0.357E+02 -.740E+02 -.136E+03 -.527E+01 0.152E+02 -.119E+02 -.113E-02 0.181E-03 0.164E-02
0.268E+02 0.228E+03 -.885E+03 -.332E+02 -.252E+03 0.899E+03 0.636E+01 0.247E+02 -.141E+02 0.372E-04 0.117E-03 0.795E-03
-.144E+02 -.619E+02 0.290E+03 0.178E+02 0.782E+02 -.299E+03 -.339E+01 -.163E+02 0.892E+01 -.209E-03 0.250E-03 0.895E-03
0.832E+02 0.117E+03 -.991E+03 -.959E+02 -.120E+03 0.102E+04 0.127E+02 0.275E+01 -.288E+02 0.299E-03 0.522E-03 0.818E-03
0.713E+02 -.475E+02 0.906E+03 -.934E+02 0.416E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.444E-03 -.501E-03 0.664E-03
0.449E+02 -.568E+02 -.112E+03 -.560E+02 0.691E+02 0.127E+03 0.110E+02 -.122E+02 -.154E+02 -.185E-03 -.200E-04 0.165E-02
0.624E+02 0.448E+02 0.564E+03 -.783E+02 -.568E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.650E-03 -.570E-03 0.952E-03
0.162E+02 0.295E+01 -.492E+03 -.181E+02 -.173E+02 0.481E+03 0.193E+01 0.144E+02 0.106E+02 -.136E-03 -.502E-03 0.178E-02
-.546E+02 0.820E+02 0.857E+03 0.502E+02 -.111E+03 -.841E+03 0.441E+01 0.289E+02 -.168E+02 -.387E-03 -.898E-03 -.337E-03
-.602E+02 -.361E+02 0.815E+02 0.753E+02 0.482E+02 -.945E+02 -.151E+02 -.119E+02 0.129E+02 -.719E-03 0.161E-03 0.166E-02
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0.440E+01 0.491E+02 0.702E+03 -.446E+01 -.642E+02 -.706E+03 0.160E+00 0.151E+02 0.360E+01 0.424E-03 -.605E-03 0.285E-03
0.473E+02 0.650E+02 -.178E+03 -.611E+02 -.781E+02 0.162E+03 0.129E+02 0.133E+02 0.175E+02 -.487E-03 -.137E-03 0.205E-02
0.129E+01 -.920E+02 0.656E+03 -.346E+01 0.113E+03 -.652E+03 0.209E+01 -.205E+02 -.417E+01 -.843E-03 0.268E-03 0.747E-03
0.293E+02 0.181E+02 -.389E+03 -.395E+02 -.114E+02 0.401E+03 0.102E+02 -.672E+01 -.122E+02 -.192E-03 -.211E-03 0.156E-02
-.358E+02 0.231E+02 0.128E+03 0.455E+02 -.305E+02 -.113E+03 -.969E+01 0.739E+01 -.145E+02 -.113E-02 -.220E-03 0.175E-02
0.103E+03 -.115E+03 -.656E+03 -.123E+03 0.115E+03 0.637E+03 0.201E+02 0.559E-01 0.190E+02 -.788E-03 0.270E-03 0.731E-03
-.233E+02 -.524E+02 0.302E+03 0.290E+02 0.656E+02 -.314E+03 -.570E+01 -.131E+02 0.113E+02 -.432E-03 -.546E-04 0.118E-02
0.163E+02 -.110E+03 -.885E+03 0.764E+01 0.819E+02 0.890E+03 -.239E+02 0.277E+02 -.553E+01 0.452E-03 -.415E-04 -.399E-03
0.997E+02 0.898E+02 -.926E+03 -.110E+03 -.939E+02 0.941E+03 0.101E+02 0.402E+01 -.153E+02 -.651E-06 0.838E-03 0.252E-03
0.219E+02 -.321E+02 -.516E+03 -.425E+02 0.601E+02 0.510E+03 0.206E+02 -.279E+02 0.612E+01 0.114E-03 0.918E-03 0.153E-02
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0.679E+02 -.144E+03 -.681E+03 -.783E+02 0.167E+03 0.656E+03 0.103E+02 -.229E+02 0.255E+02 0.812E-03 -.115E-02 0.146E-02
-.113E+03 0.115E+03 -.929E+03 0.111E+03 -.153E+03 0.937E+03 0.173E+01 0.377E+02 -.796E+01 0.665E-04 0.179E-03 -.680E-03
0.147E+03 -.143E+03 -.840E+03 -.175E+03 0.168E+03 0.823E+03 0.276E+02 -.250E+02 0.163E+02 -.442E-03 -.155E-03 -.194E-02
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-.438E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.972E-06 0.631E-04 -.488E-04
-.198E+02 -.467E+02 0.140E+03 0.229E+02 0.533E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.525E-05 -.317E-03 -.553E-04
-.432E+02 -.136E+02 0.211E+03 0.470E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.576E-04 -.973E-04 -.246E-03
-.143E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.135E+03 -.229E+01 -.675E+01 -.479E+00 0.876E-05 0.356E-03 -.273E-04
-.408E+02 -.153E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.479E-04 0.522E-04 -.509E-04
-.168E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.330E+00 -.148E-03 -.278E-03 0.288E-04
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.232E-05 -.807E-04 -.193E-03
-.254E+02 0.391E+02 -.272E+02 0.305E+02 -.424E+02 0.224E+02 -.514E+01 0.337E+01 0.483E+01 0.569E-04 0.322E-04 0.196E-03
0.446E+02 0.544E+02 -.940E+02 -.503E+02 -.590E+02 0.906E+02 0.573E+01 0.463E+01 0.341E+01 -.528E-04 -.717E-04 0.179E-03
0.492E+02 -.735E+02 -.146E+03 -.542E+02 0.801E+02 0.146E+03 0.500E+01 -.660E+01 0.524E+00 0.423E-05 -.152E-03 0.791E-05
-.261E+02 0.738E+02 -.159E+03 0.282E+02 -.816E+02 0.159E+03 -.208E+01 0.779E+01 -.204E+00 -.356E-05 0.229E-03 0.164E-03
0.232E+02 -.577E+01 -.188E+03 -.278E+02 0.324E+01 0.194E+03 0.460E+01 0.253E+01 -.599E+01 0.494E-03 0.142E-03 -.390E-03
-.754E+02 -.530E+02 -.168E+03 0.814E+02 0.585E+02 0.169E+03 -.598E+01 -.551E+01 -.161E+01 0.588E-05 -.330E-04 -.170E-03
-.288E+01 0.359E+01 -.195E+03 0.454E+01 -.506E+01 0.203E+03 -.166E+01 0.147E+01 -.798E+01 -.396E-04 -.504E-04 -.427E-03
0.250E+02 -.855E+02 -.197E+03 -.265E+02 0.919E+02 0.202E+03 0.152E+01 -.639E+01 -.528E+01 0.102E-03 -.671E-03 -.499E-03
-----------------------------------------------------------------------------------------------
-.914E+02 -.866E+02 0.507E+02 0.135E-11 -.853E-13 0.199E-11 0.913E+02 0.866E+02 -.508E+02 0.101E-02 0.394E-02 0.890E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.17784 1.28668 9.05161 -0.035578 0.027869 0.028787
3.57172 1.22723 7.20400 -0.058990 -0.052708 0.031748
2.96818 0.87456 14.28063 0.003852 -0.004666 0.039707
0.90869 3.89274 3.51472 -0.028978 -0.008243 0.089746
0.84044 3.74126 10.84503 -0.231494 0.259939 -0.628032
3.35490 3.63298 5.36441 0.023722 0.003169 0.078791
3.30841 3.42476 12.58764 0.032615 0.002602 0.001244
1.18569 6.16980 8.95691 -0.039141 -0.131899 0.108635
3.62914 6.10227 7.19253 0.035705 0.017945 0.109700
3.08910 5.83663 14.37849 0.027383 -0.013138 -0.021175
1.03622 8.75043 3.44226 0.014687 -0.006050 0.108238
0.79038 8.55526 10.86838 0.207074 -0.048586 -0.062111
3.43433 8.51394 5.36125 -0.008526 -0.040098 0.118992
3.29542 8.20076 12.61733 0.009003 0.011669 0.011716
6.01829 1.70701 9.06833 0.053226 -0.091050 -0.196154
8.40244 0.98313 7.22859 0.059057 0.001380 0.022972
7.91398 1.18885 14.44252 -0.001961 0.018375 0.029102
5.74418 3.61505 3.48806 0.007407 0.011277 0.095295
5.77686 4.15761 10.80797 -0.171016 0.862141 -0.310789
8.18256 3.40601 5.38450 0.021152 0.000014 0.097838
8.09215 3.44946 12.56250 -0.011163 -0.001272 0.022267
6.09019 6.63399 9.03122 -0.058441 -0.053243 0.125375
8.46478 5.91100 7.15536 -0.012485 0.033753 0.089072
7.95257 6.41027 15.30733 -0.028262 -0.013982 0.020733
5.81538 8.49233 3.46609 0.001262 0.017974 0.092288
5.67961 9.03164 10.86046 0.360467 -0.638847 0.555129
8.28095 8.30499 5.31301 0.005758 -0.012626 0.130667
8.12100 8.34832 12.77436 -0.006121 0.007821 0.009752
9.39555 3.79280 15.23871 -0.029861 0.001708 0.030685
5.31659 2.09723 15.32451 0.022470 0.031099 0.062628
6.23693 4.61077 16.93589 0.055435 0.007606 0.107301
0.62652 0.18710 2.42948 -0.012584 -0.007405 -0.032889
0.72314 0.31884 10.28095 -0.123745 0.014160 -0.097016
2.86661 2.38484 6.29651 -0.008117 0.047569 -0.026801
3.01547 1.84140 12.95754 -0.004846 0.019126 -0.014766
1.43365 2.65689 2.52903 0.006132 0.006171 -0.043540
1.45089 2.73381 9.73042 -0.018856 -0.073489 -0.037743
4.00377 4.80941 6.28427 0.005251 -0.111056 -0.061898
3.43412 4.31101 13.95587 -0.008776 0.016562 0.002437
4.46187 3.04907 4.32103 0.060030 -0.022890 -0.055901
4.29874 3.69230 11.26896 -0.547541 -0.660156 1.421811
2.09920 4.28255 4.56268 -0.073468 0.019411 -0.061575
1.85120 3.95168 12.06387 0.008208 0.003538 0.008412
2.53403 0.72344 8.35547 0.046148 -0.000830 -0.030679
1.46779 0.75162 14.91447 0.021325 -0.003027 -0.009400
0.06554 1.44881 7.88298 -0.021126 0.027677 -0.047449
8.72697 2.25811 15.39831 0.000223 -0.004760 -0.021229
0.42389 5.10914 2.57856 0.001389 -0.000813 -0.021030
0.61986 5.17497 10.11191 -0.192484 0.086705 -0.287739
2.93339 7.27063 6.29238 -0.023002 0.084950 -0.071470
3.63720 6.70342 13.10248 -0.003493 0.000609 0.009416
1.54462 7.47001 2.50697 0.000763 -0.012327 -0.033319
1.33261 7.62273 9.66345 -0.027321 0.076030 0.050322
4.03870 9.70760 6.29396 0.016982 -0.065803 -0.049027
3.61145 9.18397 13.87755 -0.002974 0.005529 -0.006228
4.57313 7.92591 4.35634 0.069238 0.006737 -0.047780
4.21494 8.51874 11.33883 0.437992 0.317746 -0.559233
2.20449 9.14960 4.51045 -0.075542 0.021405 -0.060660
1.74979 8.46884 12.18112 -0.018212 0.003119 -0.005960
2.62898 5.66491 8.40531 0.021928 0.018792 -0.054569
0.20894 6.29768 7.66884 0.003273 0.043175 -0.056263
9.14263 5.34510 15.84334 0.019310 0.024907 -0.014529
5.36606 9.66442 2.45686 0.035434 -0.019810 -0.029819
5.53734 0.82093 10.35167 0.079316 -0.047038 0.229448
7.89437 1.93818 6.01730 -0.023056 0.067746 -0.037798
7.60177 1.95091 13.01828 0.003157 -0.005980 -0.002456
6.26767 2.34656 2.54502 -0.002999 -0.010146 -0.038016
6.34871 3.20276 9.61865 0.053724 -0.047243 0.186722
8.49508 4.37400 6.65147 -0.002856 -0.110352 -0.088864
8.88906 4.19990 13.74050 -0.005855 -0.007640 -0.021435
9.43091 3.24789 4.36344 0.100248 -0.017469 -0.079542
9.15163 3.22034 11.42057 1.146851 -0.264015 -1.772633
6.90858 3.98836 4.56619 -0.074257 0.021953 -0.056484
6.80674 4.26392 12.06177 -0.001115 0.003023 -0.004604
7.32308 0.98898 8.43831 -0.095299 0.032007 0.056477
6.51148 0.92381 15.26567 0.007326 -0.010225 -0.011810
4.88170 1.85091 7.92510 0.031668 0.016185 0.043266
3.85070 1.43026 15.54908 -0.006312 -0.003627 -0.017787
5.32934 4.80388 2.48515 0.015967 0.010030 -0.051914
5.65742 5.68111 10.27132 -0.175729 0.018083 -0.313583
7.97939 6.81792 5.89878 -0.019091 0.074638 -0.070076
7.99632 7.01357 13.75556 0.013562 -0.007028 -0.007510
6.30778 7.20944 2.52713 0.009169 -0.001149 -0.031102
6.24768 8.13374 9.63555 -0.012292 0.108285 -0.061237
8.59728 9.24351 6.60500 0.006164 -0.083317 -0.069194
8.62494 9.53609 13.89957 0.003014 0.015737 -0.006693
9.52824 8.17171 4.29252 0.096067 -0.002198 -0.076772
9.05610 8.11305 11.39442 -0.859163 0.160411 1.848875
7.01097 8.90173 4.49791 -0.080031 0.054584 -0.081399
6.68635 8.86227 12.17327 -0.005221 -0.003114 -0.004874
7.49278 6.10012 8.43713 0.008577 -0.018103 -0.034699
6.60287 5.51863 15.60095 -0.001185 0.019175 -0.024043
4.99790 6.67913 7.83831 -0.034665 0.013425 -0.088030
3.88110 6.02622 15.79136 -0.016174 -0.011987 -0.023052
5.53652 3.21301 16.46624 -0.015873 -0.027993 -0.038734
5.32023 2.73020 13.80611 -0.008619 0.007927 -0.008401
8.10904 7.63417 16.38811 0.013361 0.000639 -0.001280
1.17849 3.55089 15.72952 0.004955 0.001667 -0.010917
1.54574 6.35750 14.53381 0.006577 0.009564 -0.001433
7.59022 4.07414 17.72909 0.013935 -0.005089 -0.022389
5.32518 5.47156 17.99876 -0.021312 0.006963 -0.015575
0.93423 1.13091 2.52573 -0.000542 -0.005372 0.006233
1.87527 2.94097 1.71231 0.007237 -0.011866 0.020412
0.86396 6.00345 2.57950 0.000193 -0.006864 0.011646
1.97577 7.71871 1.67292 0.001282 -0.009299 0.034255
5.70120 0.85681 2.54394 0.001248 -0.014174 -0.011228
6.64390 2.61208 1.68984 0.002305 -0.006476 0.026808
5.70384 5.72607 2.55032 0.005637 -0.005613 0.009268
6.69738 7.46216 1.67399 0.007776 -0.011076 0.031574
5.97871 2.29157 13.22287 0.008897 0.005467 0.000783
0.79075 0.19395 14.48085 0.002184 0.005790 0.001555
7.51153 8.39555 16.29919 0.004090 0.009791 0.002014
1.41065 2.59712 15.74016 0.000998 0.009106 0.001132
0.99814 6.02879 15.27829 -0.010305 0.001028 0.006352
8.27277 4.74226 17.91024 -0.012798 0.002099 0.014971
5.54183 5.27888 18.92541 0.004807 0.000155 -0.012681
3.68583 6.77271 16.37598 0.014656 0.017487 0.012419
-----------------------------------------------------------------------------------
total drift: -0.035000 -0.070895 -0.000374
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.6250236191 eV
energy without entropy= -846.7754667626 energy(sigma->0) = -846.67517133
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.984 0.501 2.115
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.608 0.931 0.473 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.991 0.504 2.127
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.002 0.529 2.160
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.047
18 0.629 0.982 0.501 2.112
19 0.623 0.989 0.521 2.132
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.932 0.457 2.006
25 0.629 0.983 0.501 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.519 2.116
28 0.599 0.890 0.431 1.919
29 0.621 0.943 0.462 2.026
30 0.627 0.976 0.495 2.097
31 0.624 0.957 0.474 2.055
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.236 2.977 0.005 4.218
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.238 2.993 0.006 4.237
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 1.237 3.005 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.971 0.010 4.219
46 1.230 3.006 0.005 4.241
47 1.237 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.240 2.989 0.007 4.236
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.233
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.246
58 1.234 2.992 0.005 4.231
59 1.234 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.243 2.949 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 3.000 0.006 4.244
75 1.231 3.006 0.005 4.242
76 1.241 2.952 0.007 4.200
77 1.231 3.006 0.005 4.242
78 1.242 2.972 0.007 4.222
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.964 0.004 4.196
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.950 0.005 4.189
87 1.229 3.008 0.004 4.242
88 1.237 2.959 0.006 4.201
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.244
92 1.240 2.965 0.006 4.211
93 1.230 3.008 0.005 4.243
94 1.243 2.964 0.010 4.217
95 1.230 3.000 0.005 4.235
96 1.248 2.977 0.011 4.235
97 1.243 2.955 0.011 4.209
98 1.247 2.954 0.011 4.212
99 1.245 2.957 0.010 4.212
100 1.245 2.952 0.011 4.208
101 1.246 2.951 0.011 4.208
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 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.153
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.147 0.006 0.000 0.154
115 0.153 0.006 0.000 0.159
116 0.154 0.006 0.000 0.161
117 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 108.15 239.29 16.11 363.56
total amount of memory used by VASP MPI-rank0 426131. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12065. 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): 238.529
User time (sec): 185.353
System time (sec): 53.176
Elapsed time (sec): 239.085
Maximum memory used (kb): 947564.
Average memory used (kb): N/A
Minor page faults: 204136
Major page faults: 0
Voluntary context switches: 17494