./iterations/neb0_image08_iter18_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (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 2024.09.29 02:00:19
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 = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
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 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 N 08Apr2002
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 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 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 0.221 0.526 0.336- 31 1.10 32 1.11 8 1.86 7 1.89
2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.640 0.641 0.477- 53 1.09 52 1.10 12 1.84 13 1.85
5 0.548 0.585 0.488- 56 1.09 57 1.10 55 1.10 12 1.85
6 0.589 0.777 0.477- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.175 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.367 0.538 0.370- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.453 0.472 0.367- 45 1.49 44 1.51 27 1.73 25 1.74
11 0.381 0.421 0.495- 46 1.48 47 1.49 26 1.72 25 1.74
12 0.603 0.577 0.430- 22 1.64 21 1.66 4 1.84 5 1.85
13 0.637 0.727 0.432- 24 1.66 23 1.67 4 1.85 6 1.87
14 0.630 0.423 0.425- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.565 0.322 0.355- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.560 0.368 0.550- 68 1.49 67 1.49 29 1.71 28 1.77
17 0.288 0.522 0.196- 33 0.98 7 1.65
18 0.315 0.509 0.365- 7 1.65 9 1.65
19 0.199 0.560 0.161- 40 0.97 8 1.68
20 0.139 0.595 0.282- 41 0.97 8 1.67
21 0.596 0.585 0.321- 54 0.98 12 1.66
22 0.619 0.501 0.453- 14 1.64 12 1.64
23 0.632 0.716 0.321- 61 0.97 13 1.67
24 0.684 0.768 0.447- 62 0.97 13 1.66
25 0.400 0.474 0.413- 11 1.74 10 1.74 9 1.75
26 0.352 0.459 0.580- 49 1.02 48 1.02 11 1.72
27 0.468 0.555 0.363- 51 1.01 50 1.04 10 1.73
28 0.584 0.371 0.443- 14 1.74 15 1.75 16 1.77
29 0.595 0.387 0.636- 70 1.01 69 1.01 16 1.71
30 0.600 0.259 0.317- 71 1.02 72 1.02 15 1.73
31 0.210 0.497 0.394- 1 1.10
32 0.229 0.577 0.360- 1 1.11
33 0.262 0.542 0.166- 17 0.98
34 0.268 0.373 0.353- 2 1.10
35 0.305 0.376 0.260- 2 1.10
36 0.246 0.378 0.242- 2 1.10
37 0.116 0.461 0.187- 3 1.10
38 0.127 0.437 0.299- 3 1.10
39 0.165 0.415 0.214- 3 1.10
40 0.181 0.583 0.118- 19 0.97
41 0.111 0.583 0.308- 20 0.97
42 0.383 0.558 0.280- 9 1.48
43 0.366 0.597 0.431- 9 1.49
44 0.480 0.423 0.422- 10 1.51
45 0.458 0.454 0.271- 10 1.49
46 0.350 0.372 0.454- 11 1.48
47 0.420 0.387 0.534- 11 1.49
48 0.320 0.475 0.569- 26 1.02
49 0.368 0.489 0.624- 26 1.02
50 0.498 0.567 0.330- 27 1.04
51 0.472 0.577 0.424- 27 1.01
52 0.635 0.641 0.549- 4 1.10
53 0.674 0.622 0.464- 4 1.09
54 0.609 0.626 0.298- 21 0.98
55 0.545 0.574 0.559- 5 1.10
56 0.533 0.542 0.457- 5 1.09
57 0.530 0.631 0.469- 5 1.10
58 0.588 0.828 0.447- 6 1.10
59 0.591 0.783 0.549- 6 1.10
60 0.557 0.753 0.461- 6 1.10
61 0.640 0.753 0.283- 23 0.97
62 0.685 0.803 0.492- 24 0.97
63 0.641 0.419 0.328- 14 1.49
64 0.669 0.403 0.480- 14 1.49
65 0.523 0.290 0.388- 15 1.49
66 0.557 0.365 0.276- 15 1.49
67 0.523 0.418 0.557- 16 1.49
68 0.543 0.299 0.562- 16 1.49
69 0.601 0.435 0.652- 29 1.01
70 0.622 0.358 0.650- 29 1.01
71 0.625 0.271 0.273- 30 1.02
72 0.609 0.222 0.359- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic 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 : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.221255510 0.525753220 0.335986280
0.273211310 0.395563870 0.287173940
0.142997100 0.454524580 0.237255390
0.640456020 0.640928760 0.476621230
0.548208330 0.585363990 0.487877470
0.589054580 0.777126150 0.476508370
0.275192010 0.488792700 0.294274380
0.174607180 0.534197350 0.254988340
0.366511060 0.538228830 0.369896720
0.453447670 0.471756040 0.366943040
0.380718100 0.420512190 0.495277390
0.602636300 0.577418070 0.430337210
0.636744640 0.726913770 0.431632590
0.629869940 0.423302990 0.425228000
0.564927530 0.322187000 0.354854690
0.559848430 0.367996890 0.550136640
0.287710810 0.521708080 0.196309180
0.315034000 0.509228880 0.365081980
0.199082000 0.560276790 0.160742630
0.139196390 0.595217420 0.282011790
0.596278880 0.584969790 0.321121130
0.619499910 0.501132120 0.452795050
0.632399910 0.715825440 0.321290860
0.684255340 0.768254990 0.447379650
0.400065850 0.474329830 0.412602490
0.351755590 0.458577970 0.580493670
0.468318470 0.555368560 0.362701080
0.584379020 0.371331030 0.443025190
0.595198710 0.386841500 0.636336690
0.599772730 0.259255310 0.317061550
0.209631560 0.497130490 0.394451460
0.229120480 0.576608200 0.360128350
0.262255300 0.541966420 0.165570010
0.268041790 0.372545570 0.352974370
0.304920370 0.376478700 0.260433480
0.246428990 0.378498440 0.242477890
0.116489140 0.460754200 0.187196360
0.127454550 0.436809800 0.299463640
0.165388320 0.414702950 0.213654270
0.180510590 0.583186970 0.117511350
0.110810880 0.582920820 0.308058840
0.382885860 0.557891070 0.280414280
0.365563180 0.596703220 0.431278240
0.479764270 0.422927100 0.422280690
0.457757660 0.453802260 0.270946530
0.349575330 0.371719450 0.454476850
0.420488720 0.386691710 0.533689470
0.320155340 0.475187500 0.569033500
0.367851650 0.489152680 0.624230330
0.497831990 0.566765690 0.330067390
0.472023740 0.576768850 0.423557250
0.634841270 0.641463750 0.549244740
0.674043280 0.621835600 0.464300580
0.609127370 0.626421760 0.297666760
0.545117630 0.574149660 0.559297780
0.532878490 0.541742940 0.456770010
0.529958010 0.630851700 0.469285930
0.588263870 0.827593640 0.447104780
0.591064420 0.782717430 0.549455250
0.556947750 0.753100810 0.461369640
0.640297470 0.753299240 0.283351010
0.684571280 0.803224010 0.492105470
0.641290060 0.418641650 0.328482280
0.669008170 0.403383280 0.480051690
0.523198050 0.290297200 0.387706830
0.556727880 0.364999870 0.275607520
0.522738550 0.417571420 0.557176290
0.542539850 0.298604000 0.561589430
0.601497390 0.435228290 0.651722260
0.622000860 0.357860030 0.649970430
0.624557500 0.270654980 0.273046740
0.609425690 0.221565530 0.358663550
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 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. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 -0.00050
ROPT = -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= -0.206E-25a.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 = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 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 = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
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 37
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 : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.22125551 0.52575322 0.33598628
0.27321131 0.39556387 0.28717394
0.14299710 0.45452458 0.23725539
0.64045602 0.64092876 0.47662123
0.54820833 0.58536399 0.48787747
0.58905458 0.77712615 0.47650837
0.27519201 0.48879270 0.29427438
0.17460718 0.53419735 0.25498834
0.36651106 0.53822883 0.36989672
0.45344767 0.47175604 0.36694304
0.38071810 0.42051219 0.49527739
0.60263630 0.57741807 0.43033721
0.63674464 0.72691377 0.43163259
0.62986994 0.42330299 0.42522800
0.56492753 0.32218700 0.35485469
0.55984843 0.36799689 0.55013664
0.28771081 0.52170808 0.19630918
0.31503400 0.50922888 0.36508198
0.19908200 0.56027679 0.16074263
0.13919639 0.59521742 0.28201179
0.59627888 0.58496979 0.32112113
0.61949991 0.50113212 0.45279505
0.63239991 0.71582544 0.32129086
0.68425534 0.76825499 0.44737965
0.40006585 0.47432983 0.41260249
0.35175559 0.45857797 0.58049367
0.46831847 0.55536856 0.36270108
0.58437902 0.37133103 0.44302519
0.59519871 0.38684150 0.63633669
0.59977273 0.25925531 0.31706155
0.20963156 0.49713049 0.39445146
0.22912048 0.57660820 0.36012835
0.26225530 0.54196642 0.16557001
0.26804179 0.37254557 0.35297437
0.30492037 0.37647870 0.26043348
0.24642899 0.37849844 0.24247789
0.11648914 0.46075420 0.18719636
0.12745455 0.43680980 0.29946364
0.16538832 0.41470295 0.21365427
0.18051059 0.58318697 0.11751135
0.11081088 0.58292082 0.30805884
0.38288586 0.55789107 0.28041428
0.36556318 0.59670322 0.43127824
0.47976427 0.42292710 0.42228069
0.45775766 0.45380226 0.27094653
0.34957533 0.37171945 0.45447685
0.42048872 0.38669171 0.53368947
0.32015534 0.47518750 0.56903350
0.36785165 0.48915268 0.62423033
0.49783199 0.56676569 0.33006739
0.47202374 0.57676885 0.42355725
0.63484127 0.64146375 0.54924474
0.67404328 0.62183560 0.46430058
0.60912737 0.62642176 0.29766676
0.54511763 0.57414966 0.55929778
0.53287849 0.54174294 0.45677001
0.52995801 0.63085170 0.46928593
0.58826387 0.82759364 0.44710478
0.59106442 0.78271743 0.54945525
0.55694775 0.75310081 0.46136964
0.64029747 0.75329924 0.28335101
0.68457128 0.80322401 0.49210547
0.64129006 0.41864165 0.32848228
0.66900817 0.40338328 0.48005169
0.52319805 0.29029720 0.38770683
0.55672788 0.36499987 0.27560752
0.52273855 0.41757142 0.55717629
0.54253985 0.29860400 0.56158943
0.60149739 0.43522829 0.65172226
0.62200086 0.35786003 0.64997043
0.62455750 0.27065498 0.27304674
0.60942569 0.22156553 0.35866355
position of ions in cartesian coordinates (Angst):
6.63766530 10.51506440 5.03979420
8.19633930 7.91127740 4.30760910
4.28991300 9.09049160 3.55883085
19.21368060 12.81857520 7.14931845
16.44624990 11.70727980 7.31816205
17.67163740 15.54252300 7.14762555
8.25576030 9.77585400 4.41411570
5.23821540 10.68394700 3.82482510
10.99533180 10.76457660 5.54845080
13.60343010 9.43512080 5.50414560
11.42154300 8.41024380 7.42916085
18.07908900 11.54836140 6.45505815
19.10233920 14.53827540 6.47448885
18.89609820 8.46605980 6.37842000
16.94782590 6.44374000 5.32282035
16.79545290 7.35993780 8.25204960
8.63132430 10.43416160 2.94463770
9.45102000 10.18457760 5.47622970
5.97246000 11.20553580 2.41113945
4.17589170 11.90434840 4.23017685
17.88836640 11.69939580 4.81681695
18.58499730 10.02264240 6.79192575
18.97199730 14.31650880 4.81936290
20.52766020 15.36509980 6.71069475
12.00197550 9.48659660 6.18903735
10.55266770 9.17155940 8.70740505
14.04955410 11.10737120 5.44051620
17.53137060 7.42662060 6.64537785
17.85596130 7.73683000 9.54505035
17.99318190 5.18510620 4.75592325
6.28894680 9.94260980 5.91677190
6.87361440 11.53216400 5.40192525
7.86765900 10.83932840 2.48355015
8.04125370 7.45091140 5.29461555
9.14761110 7.52957400 3.90650220
7.39286970 7.56996880 3.63716835
3.49467420 9.21508400 2.80794540
3.82363650 8.73619600 4.49195460
4.96164960 8.29405900 3.20481405
5.41531770 11.66373940 1.76267025
3.32432640 11.65841640 4.62088260
11.48657580 11.15782140 4.20621420
10.96689540 11.93406440 6.46917360
14.39292810 8.45854200 6.33421035
13.73272980 9.07604520 4.06419795
10.48725990 7.43438900 6.81715275
12.61466160 7.73383420 8.00534205
9.60466020 9.50375000 8.53550250
11.03554950 9.78305360 9.36345495
14.93495970 11.33531380 4.95101085
14.16071220 11.53537700 6.35335875
19.04523810 12.82927500 8.23867110
20.22129840 12.43671200 6.96450870
18.27382110 12.52843520 4.46500140
16.35352890 11.48299320 8.38946670
15.98635470 10.83485880 6.85155015
15.89874030 12.61703400 7.03928895
17.64791610 16.55187280 6.70657170
17.73193260 15.65434860 8.24182875
16.70843250 15.06201620 6.92054460
19.20892410 15.06598480 4.25026515
20.53713840 16.06448020 7.38158205
19.23870180 8.37283300 4.92723420
20.07024510 8.06766560 7.20077535
15.69594150 5.80594400 5.81560245
16.70183640 7.29999740 4.13411280
15.68215650 8.35142840 8.35764435
16.27619550 5.97208000 8.42384145
18.04492170 8.70456580 9.77583390
18.66002580 7.15720060 9.74955645
18.73672500 5.41309960 4.09570110
18.28277070 4.43131060 5.37995325
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
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 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2385
Maximum index for augmentation-charges 1436 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1452675E+04 (-0.4426038E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -20850.26414199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.61689597
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02290497
eigenvalues EBANDS = -1105.19721436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.67509629 eV
energy without entropy = 1452.69800126 energy(sigma->0) = 1452.68273128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222905E+04 (-0.1147384E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -20850.26414199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.61689597
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05611980
eigenvalues EBANDS = -2328.18086732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.77046810 eV
energy without entropy = 229.71434831 energy(sigma->0) = 229.75176151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5903674E+03 (-0.5868562E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -20850.26414199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.61689597
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02446624
eigenvalues EBANDS = -2918.51656627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.59688441 eV
energy without entropy = -360.62135065 energy(sigma->0) = -360.60503982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7218897E+02 (-0.7190914E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -20850.26414199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.61689597
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03673619
eigenvalues EBANDS = -2990.71780208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.78585027 eV
energy without entropy = -432.82258645 energy(sigma->0) = -432.79809566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1644669E+01 (-0.1641896E+01)
number of electron 184.0000036 magnetization
augmentation part 8.2765437 magnetization
Broyden mixing:
rms(total) = 0.42724E+01 rms(broyden)= 0.42699E+01
rms(prec ) = 0.44319E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -20850.26414199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.61689597
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03721268
eigenvalues EBANDS = -2992.36294761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.43051931 eV
energy without entropy = -434.46773199 energy(sigma->0) = -434.44292354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4587108E+02 (-0.1477038E+02)
number of electron 184.0000030 magnetization
augmentation part 6.3842103 magnetization
Broyden mixing:
rms(total) = 0.20866E+01 rms(broyden)= 0.20858E+01
rms(prec ) = 0.21247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1544
1.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21278.42339930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.83632029
PAW double counting = 10159.86765640 -10014.38408025
entropy T*S EENTRO = 0.03122398
eigenvalues EBANDS = -2538.42137461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.55943843 eV
energy without entropy = -388.59066241 energy(sigma->0) = -388.56984642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3470497E+01 (-0.1305680E+01)
number of electron 184.0000030 magnetization
augmentation part 6.0948248 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2923
1.2923 1.2923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21421.79696095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.01908802
PAW double counting = 15119.95167883 -14975.20115755
entropy T*S EENTRO = 0.01482420
eigenvalues EBANDS = -2399.01062857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.08894098 eV
energy without entropy = -385.10376518 energy(sigma->0) = -385.09388238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1461747E+01 (-0.1837021E+00)
number of electron 184.0000029 magnetization
augmentation part 6.1888572 magnetization
Broyden mixing:
rms(total) = 0.42236E+00 rms(broyden)= 0.42232E+00
rms(prec ) = 0.44126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4878
2.3021 1.0806 1.0806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21496.26161407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.99597460
PAW double counting = 17384.67013055 -17240.13493106
entropy T*S EENTRO = 0.03665799
eigenvalues EBANDS = -2326.86762716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62719411 eV
energy without entropy = -383.66385209 energy(sigma->0) = -383.63941344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5502031E+00 (-0.7812211E-01)
number of electron 184.0000029 magnetization
augmentation part 6.1616360 magnetization
Broyden mixing:
rms(total) = 0.10155E+00 rms(broyden)= 0.10141E+00
rms(prec ) = 0.12240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3384
2.3164 1.0261 1.0261 0.9849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21582.14271295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19827561
PAW double counting = 19098.35822852 -18954.13330173
entropy T*S EENTRO = 0.03553702
eigenvalues EBANDS = -2244.32723254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07699102 eV
energy without entropy = -383.11252804 energy(sigma->0) = -383.08883669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5894091E-01 (-0.1839361E-01)
number of electron 184.0000029 magnetization
augmentation part 6.1530112 magnetization
Broyden mixing:
rms(total) = 0.87237E-01 rms(broyden)= 0.87137E-01
rms(prec ) = 0.10326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
2.2861 1.2409 0.9774 0.9774 0.6039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21600.37429697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65019032
PAW double counting = 19146.85402744 -19002.59769650
entropy T*S EENTRO = 0.04359170
eigenvalues EBANDS = -2226.52808115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01805010 eV
energy without entropy = -383.06164180 energy(sigma->0) = -383.03258067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1988135E-01 (-0.9043356E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1477289 magnetization
Broyden mixing:
rms(total) = 0.62815E-01 rms(broyden)= 0.62737E-01
rms(prec ) = 0.79568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2081
2.1595 1.7445 1.0774 1.0774 0.5948 0.5948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21610.48402519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81405770
PAW double counting = 19142.46579648 -18998.17064373
entropy T*S EENTRO = 0.04143410
eigenvalues EBANDS = -2216.59900316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99816876 eV
energy without entropy = -383.03960285 energy(sigma->0) = -383.01198012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2567414E-01 (-0.1762401E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1496423 magnetization
Broyden mixing:
rms(total) = 0.44948E-01 rms(broyden)= 0.44872E-01
rms(prec ) = 0.60399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3150
2.4554 2.4554 1.1380 1.1380 0.9911 0.5134 0.5134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21626.71272509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06672795
PAW double counting = 19131.13916721 -18986.78929680
entropy T*S EENTRO = 0.04471932
eigenvalues EBANDS = -2200.65530227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97249462 eV
energy without entropy = -383.01721394 energy(sigma->0) = -382.98740106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1063634E-01 (-0.1484630E-01)
number of electron 184.0000029 magnetization
augmentation part 6.1462276 magnetization
Broyden mixing:
rms(total) = 0.81848E-01 rms(broyden)= 0.81639E-01
rms(prec ) = 0.93672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2311
2.5779 2.5779 1.0951 1.0951 0.9001 0.6308 0.6308 0.3412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21650.14016876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45883757
PAW double counting = 19136.48904908 -18992.08644306
entropy T*S EENTRO = 0.04645582
eigenvalues EBANDS = -2177.66380399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96185828 eV
energy without entropy = -383.00831410 energy(sigma->0) = -382.97734355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1068277E-01 (-0.5294026E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1466738 magnetization
Broyden mixing:
rms(total) = 0.37335E-01 rms(broyden)= 0.37207E-01
rms(prec ) = 0.44847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1839
2.6514 2.6514 1.1013 1.1013 0.9826 0.6778 0.5436 0.5436 0.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21657.55339856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56614431
PAW double counting = 19130.23289979 -18985.82389617
entropy T*S EENTRO = 0.04485346
eigenvalues EBANDS = -2170.35199340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95117551 eV
energy without entropy = -382.99602897 energy(sigma->0) = -382.96612666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4153751E-02 (-0.9306357E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1438210 magnetization
Broyden mixing:
rms(total) = 0.18085E-01 rms(broyden)= 0.17914E-01
rms(prec ) = 0.25296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2302
3.2123 2.5560 1.1725 1.1725 1.0979 0.8616 0.6548 0.5915 0.5915 0.3918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21665.04043754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63815206
PAW double counting = 19109.47189528 -18965.05507695
entropy T*S EENTRO = 0.04492105
eigenvalues EBANDS = -2162.94899822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95532926 eV
energy without entropy = -383.00025031 energy(sigma->0) = -382.97030295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8092165E-02 (-0.4789252E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1430250 magnetization
Broyden mixing:
rms(total) = 0.22143E-01 rms(broyden)= 0.22123E-01
rms(prec ) = 0.26182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
3.9134 2.5209 2.0681 1.0605 1.0605 1.0379 0.7197 0.7197 0.5846 0.5846
0.3851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21675.96079226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73762025
PAW double counting = 19085.98806747 -18941.55962455
entropy T*S EENTRO = 0.04510129
eigenvalues EBANDS = -2152.14800869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96342143 eV
energy without entropy = -383.00852272 energy(sigma->0) = -382.97845519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1084069E-01 (-0.4163553E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1423672 magnetization
Broyden mixing:
rms(total) = 0.20612E-01 rms(broyden)= 0.20610E-01
rms(prec ) = 0.23150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4215
4.8509 2.4034 2.3610 1.2800 1.0449 1.0449 0.9216 0.9216 0.5948 0.5948
0.6523 0.3876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21685.32944982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80503556
PAW double counting = 19075.75075652 -18931.32120575
entropy T*S EENTRO = 0.04520010
eigenvalues EBANDS = -2142.85881378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97426211 eV
energy without entropy = -383.01946222 energy(sigma->0) = -382.98932882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9308208E-02 (-0.4010623E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1433919 magnetization
Broyden mixing:
rms(total) = 0.64332E-02 rms(broyden)= 0.63261E-02
rms(prec ) = 0.77909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4319
5.1583 2.4950 2.4950 1.1600 1.1600 1.1381 1.1381 1.0101 0.5995 0.5995
0.6368 0.6368 0.3868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21690.38348965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82453983
PAW double counting = 19075.37785595 -18930.94584515
entropy T*S EENTRO = 0.04518656
eigenvalues EBANDS = -2137.83603292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98357032 eV
energy without entropy = -383.02875688 energy(sigma->0) = -382.99863251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7474143E-02 (-0.1054106E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1433448 magnetization
Broyden mixing:
rms(total) = 0.10522E-01 rms(broyden)= 0.10511E-01
rms(prec ) = 0.11809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4269
5.3968 2.5529 2.5529 1.3135 1.3135 1.1090 0.9962 0.9962 0.7687 0.7687
0.5987 0.5987 0.6231 0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21692.09491979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.82408257
PAW double counting = 19081.73223504 -18937.30125070
entropy T*S EENTRO = 0.04533094
eigenvalues EBANDS = -2136.13073757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99104447 eV
energy without entropy = -383.03637540 energy(sigma->0) = -383.00615478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4061845E-02 (-0.3834606E-04)
number of electron 184.0000029 magnetization
augmentation part 6.1434044 magnetization
Broyden mixing:
rms(total) = 0.49675E-02 rms(broyden)= 0.49564E-02
rms(prec ) = 0.57270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4937
6.1980 2.8014 2.4389 1.7699 1.3866 1.0078 1.0078 0.9893 0.9893 0.5971
0.5971 0.7704 0.7704 0.6936 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21692.96904350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81901898
PAW double counting = 19085.76072246 -18941.32850150
entropy T*S EENTRO = 0.04518528
eigenvalues EBANDS = -2135.25670309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99510631 eV
energy without entropy = -383.04029159 energy(sigma->0) = -383.01016807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5430417E-02 (-0.3703487E-04)
number of electron 184.0000029 magnetization
augmentation part 6.1432812 magnetization
Broyden mixing:
rms(total) = 0.31460E-02 rms(broyden)= 0.31361E-02
rms(prec ) = 0.36004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
6.7366 3.0880 2.3183 1.7826 1.3343 1.3343 1.1113 1.1113 0.9446 0.9446
0.5980 0.5980 0.7102 0.7102 0.7200 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21694.01457984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.81138616
PAW double counting = 19088.92592118 -18944.49227659
entropy T*S EENTRO = 0.04523053
eigenvalues EBANDS = -2134.21043321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00053673 eV
energy without entropy = -383.04576725 energy(sigma->0) = -383.01561357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2263373E-02 (-0.9010100E-05)
number of electron 184.0000029 magnetization
augmentation part 6.1430874 magnetization
Broyden mixing:
rms(total) = 0.19210E-02 rms(broyden)= 0.19196E-02
rms(prec ) = 0.22878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
6.9892 3.2834 2.2445 2.0246 2.0246 1.2572 1.0244 1.0244 1.0477 1.0477
0.5980 0.5980 0.7364 0.7364 0.7515 0.7023 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21694.36963251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80839104
PAW double counting = 19088.78075621 -18944.34712401
entropy T*S EENTRO = 0.04536645
eigenvalues EBANDS = -2133.85477234
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00280010 eV
energy without entropy = -383.04816655 energy(sigma->0) = -383.01792225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2151043E-02 (-0.1161902E-04)
number of electron 184.0000029 magnetization
augmentation part 6.1429992 magnetization
Broyden mixing:
rms(total) = 0.14033E-02 rms(broyden)= 0.13989E-02
rms(prec ) = 0.16915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6090
7.3410 4.0496 2.3663 2.3663 1.5172 1.5172 1.0001 1.0001 1.1103 1.0769
1.0769 0.5978 0.5978 0.7381 0.7381 0.7805 0.7006 0.3874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21694.55394560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80401316
PAW double counting = 19088.57745472 -18944.14396477
entropy T*S EENTRO = 0.04558969
eigenvalues EBANDS = -2133.66831340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00495114 eV
energy without entropy = -383.05054083 energy(sigma->0) = -383.02014771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1353818E-02 (-0.7655992E-05)
number of electron 184.0000029 magnetization
augmentation part 6.1429891 magnetization
Broyden mixing:
rms(total) = 0.14688E-02 rms(broyden)= 0.14642E-02
rms(prec ) = 0.16623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5616
7.4155 3.9239 2.3104 2.3104 1.6918 1.6918 0.9856 0.9856 1.0861 1.0861
1.0721 0.8662 0.5982 0.5982 0.3874 0.7124 0.7124 0.6614 0.5753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21694.73397267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80265698
PAW double counting = 19090.47843218 -18946.04529482
entropy T*S EENTRO = 0.04584665
eigenvalues EBANDS = -2133.48818833
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00630496 eV
energy without entropy = -383.05215161 energy(sigma->0) = -383.02158718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2100019E-03 (-0.1369933E-05)
number of electron 184.0000029 magnetization
augmentation part 6.1430098 magnetization
Broyden mixing:
rms(total) = 0.12107E-02 rms(broyden)= 0.12101E-02
rms(prec ) = 0.14147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5052
7.4250 3.9119 2.2751 2.2751 1.7298 1.7298 0.9815 0.9815 1.0768 1.0768
1.0622 0.9133 0.5984 0.5984 0.7016 0.7016 0.6689 0.3874 0.5041 0.5041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21694.75372856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80234303
PAW double counting = 19089.47011740 -18945.03692338
entropy T*S EENTRO = 0.04603036
eigenvalues EBANDS = -2133.46856886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00651496 eV
energy without entropy = -383.05254533 energy(sigma->0) = -383.02185842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1868817E-03 (-0.4301305E-06)
number of electron 184.0000029 magnetization
augmentation part 6.1430165 magnetization
Broyden mixing:
rms(total) = 0.10928E-02 rms(broyden)= 0.10920E-02
rms(prec ) = 0.13132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
7.4495 3.9145 2.2539 2.2539 1.7789 1.7789 0.9265 1.0000 1.0000 1.0746
1.0746 1.0793 0.3874 0.8789 0.5975 0.5975 0.6809 0.7161 0.7161 0.7082
0.7082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21694.76258864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80233424
PAW double counting = 19089.05533111 -18944.62216246
entropy T*S EENTRO = 0.04619595
eigenvalues EBANDS = -2133.46002710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00670185 eV
energy without entropy = -383.05289779 energy(sigma->0) = -383.02210050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) : 0.3133497E-04 (-0.1634409E-06)
number of electron 184.0000029 magnetization
augmentation part 6.1430134 magnetization
Broyden mixing:
rms(total) = 0.10154E-02 rms(broyden)= 0.10153E-02
rms(prec ) = 0.12161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
7.4507 3.9564 2.2488 2.2488 1.3396 1.7772 1.7772 1.0444 1.0444 1.0440
1.0440 0.9511 0.9511 0.8244 0.8244 0.5978 0.5978 0.3874 0.7301 0.7301
0.6495 0.6495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21694.76338281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80221276
PAW double counting = 19088.94850211 -18944.51531927
entropy T*S EENTRO = 0.04607651
eigenvalues EBANDS = -2133.45897488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00667051 eV
energy without entropy = -383.05274702 energy(sigma->0) = -383.02202935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8088245E-04 (-0.2549365E-06)
number of electron 184.0000029 magnetization
augmentation part 6.1429983 magnetization
Broyden mixing:
rms(total) = 0.10992E-02 rms(broyden)= 0.10989E-02
rms(prec ) = 0.13056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6214
7.7894 4.4686 2.3585 2.4557 2.4557 1.9366 1.9366 1.2565 1.2565 1.1342
1.0878 1.0878 0.9334 0.9334 0.3874 0.5978 0.5978 0.7886 0.7886 0.8561
0.7467 0.7467 0.6923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21694.77608334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80236645
PAW double counting = 19088.99364425 -18944.56052733
entropy T*S EENTRO = 0.04601218
eigenvalues EBANDS = -2133.44637866
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00675139 eV
energy without entropy = -383.05276358 energy(sigma->0) = -383.02208879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4814626E-03 (-0.3736380E-05)
number of electron 184.0000029 magnetization
augmentation part 6.1429752 magnetization
Broyden mixing:
rms(total) = 0.89481E-03 rms(broyden)= 0.89246E-03
rms(prec ) = 0.99452E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6312
8.0863 4.7768 2.7087 2.5670 2.5670 1.7519 1.7519 1.2090 1.2090 1.2123
1.0458 1.0458 1.0689 1.0689 0.3874 0.5978 0.5978 0.8407 0.8407 0.8052
0.8052 0.7785 0.7134 0.7134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21694.83621123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80151129
PAW double counting = 19088.63795945 -18944.20473865
entropy T*S EENTRO = 0.04556826
eigenvalues EBANDS = -2133.38553702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00723286 eV
energy without entropy = -383.05280111 energy(sigma->0) = -383.02242227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1248321E-03 (-0.1995747E-05)
number of electron 184.0000029 magnetization
augmentation part 6.1429857 magnetization
Broyden mixing:
rms(total) = 0.87387E-03 rms(broyden)= 0.87229E-03
rms(prec ) = 0.93036E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5914
8.0961 4.8110 2.8569 2.5845 2.5845 1.6716 1.6716 1.2447 1.2447 1.2740
1.0879 1.0879 1.0453 1.0453 0.8665 0.8665 0.5978 0.5978 0.8062 0.8062
0.7286 0.7286 0.7160 0.3874 0.3786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21694.85322628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80111591
PAW double counting = 19088.44250577 -18944.00917123
entropy T*S EENTRO = 0.04531161
eigenvalues EBANDS = -2133.36810853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00735769 eV
energy without entropy = -383.05266930 energy(sigma->0) = -383.02246156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6721153E-05 (-0.3270769E-06)
number of electron 184.0000029 magnetization
augmentation part 6.1429857 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15337.69250946
-Hartree energ DENC = -21694.85342913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.80104711
PAW double counting = 19088.44445011 -18944.01109041
entropy T*S EENTRO = 0.04522293
eigenvalues EBANDS = -2133.36778008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00736441 eV
energy without entropy = -383.05258734 energy(sigma->0) = -383.02243872
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.5268 2 -57.3604 3 -57.9288 4 -57.6447 5 -57.4670
6 -58.0614 7 -92.9848 8 -93.4748 9 -92.9347 10 -92.6951
11 -92.6875 12 -93.1855 13 -93.6229 14 -93.1786 15 -92.7914
16 -92.8482 17 -79.2933 18 -79.6040 19 -80.3837 20 -80.1988
21 -79.7221 22 -79.9166 23 -80.5569 24 -80.3144 25 -71.9073
26 -72.1998 27 -72.0569 28 -71.9598 29 -72.3275 30 -72.2713
31 -41.6473 32 -41.5500 33 -43.3495 34 -41.1592 35 -41.1127
36 -41.2202 37 -41.7283 38 -41.7619 39 -41.6943 40 -44.7114
41 -44.6518 42 -39.6400 43 -39.6846 44 -39.7497 45 -39.6510
46 -39.6725 47 -39.7826 48 -42.8795 49 -42.9053 50 -42.5478
51 -42.8044 52 -41.8654 53 -41.8385 54 -43.7305 55 -41.4315
56 -41.4948 57 -41.5484 58 -41.8469 59 -41.8747 60 -41.8173
61 -44.8734 62 -44.7565 63 -39.9587 64 -39.9089 65 -39.8293
66 -39.8273 67 -39.7524 68 -39.8497 69 -43.0999 70 -43.1070
71 -42.9622 72 -42.9777
E-fermi : -5.1603 XC(G=0): -1.0426 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1161 2.00000
2 -24.9596 2.00000
3 -24.5593 2.00000
4 -24.4039 2.00000
5 -24.3270 2.00000
6 -23.9820 2.00000
7 -23.8088 2.00000
8 -23.4476 2.00000
9 -20.5879 2.00000
10 -20.5303 2.00000
11 -20.3732 2.00000
12 -20.2949 2.00000
13 -19.5823 2.00000
14 -19.4742 2.00000
15 -17.4127 2.00000
16 -17.1815 2.00000
17 -16.9230 2.00000
18 -16.6458 2.00000
19 -16.5039 2.00000
20 -16.2165 2.00000
21 -13.7913 2.00000
22 -13.5397 2.00000
23 -13.4478 2.00000
24 -13.1619 2.00000
25 -12.8056 2.00000
26 -12.7703 2.00000
27 -12.6135 2.00000
28 -12.4637 2.00000
29 -12.3264 2.00000
30 -12.0403 2.00000
31 -11.7960 2.00000
32 -11.5239 2.00000
33 -11.4994 2.00000
34 -11.3795 2.00000
35 -11.3081 2.00000
36 -10.9029 2.00000
37 -10.6377 2.00000
38 -10.4897 2.00000
39 -10.3561 2.00000
40 -10.1344 2.00000
41 -10.1108 2.00000
42 -9.9056 2.00000
43 -9.8756 2.00000
44 -9.7454 2.00000
45 -9.7407 2.00000
46 -9.7017 2.00000
47 -9.5583 2.00000
48 -9.5259 2.00000
49 -9.4616 2.00000
50 -9.3837 2.00000
51 -9.3492 2.00000
52 -9.2761 2.00000
53 -9.1263 2.00000
54 -9.0408 2.00000
55 -9.0178 2.00000
56 -8.9075 2.00000
57 -8.8544 2.00000
58 -8.7180 2.00000
59 -8.6275 2.00000
60 -8.5823 2.00000
61 -8.5164 2.00000
62 -8.3841 2.00000
63 -8.2230 2.00000
64 -8.1992 2.00000
65 -8.1281 2.00000
66 -8.0059 2.00000
67 -7.9237 2.00000
68 -7.8469 2.00000
69 -7.8268 2.00000
70 -7.7382 2.00000
71 -7.5586 2.00000
72 -7.5175 2.00000
73 -7.4395 2.00000
74 -7.3123 2.00000
75 -7.2688 2.00000
76 -7.1356 2.00000
77 -7.0262 2.00000
78 -6.9661 2.00000
79 -6.9551 2.00000
80 -6.8674 2.00000
81 -6.7817 2.00000
82 -6.7217 2.00000
83 -6.6534 2.00000
84 -6.4674 2.00000
85 -6.1289 2.00000
86 -6.0855 2.00000
87 -5.8587 2.00001
88 -5.7864 2.00009
89 -5.5191 2.02933
90 -5.3829 2.06644
91 -5.3284 1.99939
92 -5.2961 1.90474
93 -0.8454 -0.00000
94 -0.7241 -0.00000
95 -0.4193 -0.00000
96 -0.2668 -0.00000
97 -0.1881 -0.00000
98 -0.1171 -0.00000
99 -0.0095 -0.00000
100 0.0272 -0.00000
101 0.1835 0.00000
102 0.2324 0.00000
103 0.2565 0.00000
104 0.3532 0.00000
105 0.3658 0.00000
106 0.4216 0.00000
107 0.4984 0.00000
108 0.5441 0.00000
109 0.5878 0.00000
110 0.6165 0.00000
111 0.6400 0.00000
112 0.6534 0.00000
113 0.6916 0.00000
114 0.7214 0.00000
115 0.7580 0.00000
116 0.7748 0.00000
117 0.8003 0.00000
118 0.8309 0.00000
119 0.8341 0.00000
120 0.8790 0.00000
121 0.8955 0.00000
122 0.9161 0.00000
123 0.9753 0.00000
124 1.0270 0.00000
125 1.0498 0.00000
126 1.0671 0.00000
127 1.1009 0.00000
128 1.1197 0.00000
129 1.1396 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.532 17.993 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.313 0.001 -0.003 8.440 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.435 -0.002
-0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.006 8.440 -0.003 0.005 -18.651 0.005 -0.010
-0.010 -0.014 -0.003 8.435 -0.002 0.005 -18.642 0.003
0.004 0.005 0.005 -0.002 8.429 -0.010 0.003 -18.629
total augmentation occupancy for first ion, spin component: 1
7.243 -3.067 0.099 0.200 -0.040 0.015 0.031 -0.007
-3.067 1.327 -0.075 -0.158 0.039 -0.008 -0.017 0.004
0.099 -0.075 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.200 -0.158 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.039 -0.005 0.001 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4783.95537 4677.35664 5876.36783 708.78950 -485.51847 1205.74402
Hartree 6746.43291 6798.34761 8150.14796 620.10099 -411.38583 1164.94335
E(xc) -724.24391 -724.73398 -724.57143 0.20353 -0.31583 -0.04258
Local -13519.24129-13464.37782-15998.22192 -1324.05265 875.77384 -2373.65355
n-local -66.03556 -61.28770 -62.87229 -0.62390 -0.09124 -1.92857
augment 10.84259 10.06147 9.98261 -0.32562 1.42005 -0.01449
Kinetic 2750.00627 2743.01159 2726.56177 -1.89071 21.08446 7.49852
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.5208801 -8.8594446 -9.8427301 2.2011330 0.9669743 2.5467027
in kB -0.9828254 -1.5771557 -1.7521999 0.3918450 0.1721405 0.4533633
external PRESSURE = -1.4373937 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.384E+02 -.908E+02 -.712E+02 0.388E+02 0.968E+02 0.769E+02 -.330E+00 -.603E+01 -.570E+01 -.608E-04 0.343E-03 0.472E-03
-.490E+02 0.155E+02 0.523E+02 0.498E+02 -.157E+02 -.553E+02 -.716E+00 0.142E+00 0.299E+01 -.325E-03 -.286E-04 -.193E-03
-.738E+02 0.262E+02 -.192E+02 0.763E+02 -.270E+02 0.210E+02 -.245E+01 0.823E+00 -.172E+01 -.174E-03 -.326E-04 -.325E-03
0.354E+02 0.475E+02 0.135E+01 -.381E+02 -.488E+02 -.354E+00 0.264E+01 0.134E+01 -.986E+00 -.496E-04 0.184E-03 -.138E-03
0.467E+01 0.322E+01 0.549E+02 -.523E+01 -.137E+01 -.575E+02 0.550E+00 -.180E+01 0.251E+01 -.106E-03 0.807E-04 0.306E-04
0.309E+02 -.394E+00 -.320E+02 -.331E+02 0.237E+01 0.323E+02 0.232E+01 -.201E+01 -.209E+00 -.626E-03 0.139E-03 -.320E-03
0.159E+02 0.598E+02 -.259E+02 -.170E+02 -.627E+02 0.263E+02 0.111E+01 0.286E+01 -.376E+00 -.383E-03 -.343E-04 -.540E-03
-.307E+02 -.575E+02 -.571E+02 0.320E+02 0.647E+02 0.589E+02 -.129E+01 -.697E+01 -.174E+01 0.552E-03 0.381E-02 0.670E-03
-.781E+02 0.583E+02 -.462E+02 0.840E+02 -.627E+02 0.478E+02 -.575E+01 0.422E+01 -.156E+01 0.293E-02 -.200E-02 0.470E-03
-.717E+02 0.121E+02 0.649E+02 0.768E+02 -.106E+02 -.695E+02 -.512E+01 -.156E+01 0.470E+01 -.865E-03 0.449E-04 0.598E-03
-.365E+02 0.838E+02 -.327E+02 0.384E+02 -.890E+02 0.369E+02 -.194E+01 0.531E+01 -.429E+01 -.485E-03 0.894E-03 -.557E-03
-----------------------------------------------------------------------------------------------
0.327E+02 -.524E+02 -.338E+02 0.270E-12 -.199E-12 -.568E-12 -.327E+02 0.523E+02 0.339E+02 -.532E-02 -.170E-01 -.902E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.63767 10.51506 5.03979 -0.011897 0.007512 0.007407
8.19634 7.91128 4.30761 -0.001398 0.001369 0.005134
4.28991 9.09049 3.55883 0.008471 0.006014 -0.000359
19.21368 12.81858 7.14932 0.310128 0.097588 0.019634
16.44625 11.70728 7.31816 -0.033113 -0.468279 -0.141414
17.67164 15.54252 7.14763 0.002257 -0.000122 -0.007794
8.25576 9.77585 4.41412 -0.009357 -0.018456 -0.034154
5.23822 10.68395 3.82483 -0.005375 0.016829 -0.005582
10.99533 10.76458 5.54845 -0.090589 -0.077173 0.004585
13.60343 9.43512 5.50415 -0.093866 0.112622 -0.134491
11.42154 8.41024 7.42916 -0.068536 -0.039839 0.053216
18.07909 11.54836 6.45506 -0.431767 -0.015686 0.410042
19.10234 14.53828 6.47449 0.081083 0.101747 0.005394
18.89610 8.46606 6.37842 -0.028520 -0.101463 -0.069622
16.94783 6.44374 5.32282 0.009010 -0.161925 -0.078099
16.79545 7.35994 8.25205 -0.153743 -0.019287 -0.269936
8.63132 10.43416 2.94464 0.008383 -0.014820 -0.006148
9.45102 10.18458 5.47623 -0.085813 0.046410 0.025451
5.97246 11.20554 2.41114 -0.003252 -0.004757 0.021853
4.17589 11.90435 4.23018 0.010476 0.008188 0.000542
17.88837 11.69940 4.81682 -0.000973 -0.059711 0.128039
18.58500 10.02264 6.79193 0.172824 0.099699 0.010022
18.97200 14.31651 4.81936 0.018383 0.004852 -0.023430
20.52766 15.36510 6.71069 0.044012 0.104400 -0.001707
12.00198 9.48660 6.18904 0.257839 0.013086 -0.327717
10.55267 9.17156 8.70741 -0.065762 0.046176 0.067027
14.04955 11.10737 5.44052 0.834887 0.170768 -0.198532
17.53137 7.42662 6.64538 0.070015 0.121341 0.286310
17.85596 7.73683 9.54505 -0.036214 -0.025728 0.026441
17.99318 5.18511 4.75592 0.060792 0.001714 0.026431
6.28895 9.94261 5.91677 -0.000338 0.005911 -0.001854
6.87361 11.53216 5.40193 -0.002235 -0.012898 -0.006963
7.86766 10.83933 2.48355 -0.013370 0.004084 -0.008843
8.04125 7.45091 5.29462 -0.005392 -0.006936 0.009681
9.14761 7.52957 3.90650 -0.001430 0.002283 -0.000976
7.39287 7.56997 3.63717 -0.002581 0.001370 -0.002494
3.49467 9.21508 2.80795 -0.002154 0.001978 -0.001406
3.82364 8.73620 4.49195 0.001067 0.007093 -0.005440
4.96165 8.29406 3.20481 -0.003965 -0.008382 -0.001850
5.41532 11.66374 1.76267 -0.012039 0.008325 -0.007633
3.32433 11.65842 4.62088 -0.012402 -0.016847 0.008177
11.48658 11.15782 4.20621 -0.057553 -0.011641 -0.077674
10.96690 11.93406 6.46917 0.006941 0.053740 0.032963
14.39293 8.45854 6.33421 -0.031692 0.145846 -0.107984
13.73273 9.07605 4.06420 -0.174056 -0.327331 -0.056098
10.48726 7.43439 6.81715 -0.108308 -0.141535 0.019188
12.61466 7.73383 8.00534 0.021107 -0.027647 0.033769
9.60466 9.50375 8.53550 0.057905 -0.013747 0.028995
11.03555 9.78305 9.36345 -0.039046 -0.020341 -0.021796
14.93496 11.33531 4.95101 -0.578919 -0.178925 -0.091596
14.16071 11.53538 6.35336 -0.228281 0.195662 0.312336
19.04524 12.82927 8.23867 0.094156 0.004258 -0.001724
20.22130 12.43671 6.96451 0.482435 0.127990 0.059006
18.27382 12.52844 4.46500 -0.031439 0.086594 -0.048969
16.35353 11.48299 8.38947 0.385993 0.338524 0.075408
15.98635 10.83486 6.85155 -0.659212 -0.114764 -0.110663
15.89874 12.61703 7.03929 -0.061332 -0.033592 0.112433
17.64792 16.55187 6.70657 0.013213 -0.023677 0.003070
17.73193 15.65435 8.24183 0.009273 -0.002689 -0.006469
16.70843 15.06202 6.92054 -0.003455 -0.010276 -0.004272
19.20892 15.06598 4.25027 -0.006710 -0.006203 -0.012317
20.53714 16.06448 7.38158 0.007342 0.012349 -0.012590
19.23870 8.37283 4.92723 0.017218 -0.020155 -0.018357
20.07025 8.06767 7.20078 0.043383 -0.049378 0.030229
15.69594 5.80594 5.81560 -0.026125 -0.018903 0.012273
16.70184 7.30000 4.13411 -0.012443 0.046253 -0.065649
15.68216 8.35143 8.35764 0.063132 -0.037055 0.024067
16.27620 5.97208 8.42384 0.017088 0.001375 0.014039
18.04492 8.70457 9.77583 0.019925 0.166346 0.053785
18.66003 7.15720 9.74956 0.174879 -0.122516 0.057555
18.73673 5.41310 4.09570 -0.081077 -0.038053 0.075437
18.28277 4.43131 5.37995 -0.027885 0.080440 -0.087332
-----------------------------------------------------------------------------------
total drift: 0.063361 -0.039602 0.018275
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0073644094 eV
energy without entropy= -383.0525873436 energy(sigma->0) = -383.02243872
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.675 1.515 0.014 2.203
5 0.674 1.521 0.018 2.213
6 0.671 1.504 0.017 2.192
7 0.667 0.961 0.335 1.963
8 0.672 0.958 0.317 1.947
9 0.679 0.963 0.267 1.909
10 0.682 0.987 0.236 1.906
11 0.680 0.991 0.241 1.912
12 0.667 0.980 0.350 1.997
13 0.672 0.963 0.321 1.956
14 0.674 0.969 0.277 1.919
15 0.679 0.984 0.238 1.901
16 0.680 0.980 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.947 0.010 4.202
22 1.234 2.983 0.004 4.221
23 1.242 2.953 0.010 4.205
24 1.245 2.945 0.010 4.201
25 0.974 2.201 0.006 3.181
26 0.963 2.234 0.014 3.211
27 0.980 2.208 0.016 3.204
28 0.974 2.195 0.006 3.175
29 0.962 2.247 0.014 3.223
30 0.964 2.228 0.014 3.206
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.152 0.001 0.000 0.153
46 0.153 0.001 0.000 0.154
47 0.152 0.001 0.000 0.153
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.165
50 0.157 0.004 0.000 0.160
51 0.164 0.004 0.000 0.168
52 0.159 0.002 0.000 0.162
53 0.161 0.002 0.000 0.163
54 0.148 0.006 0.000 0.155
55 0.161 0.002 0.000 0.163
56 0.164 0.002 0.000 0.167
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.153
66 0.152 0.001 0.000 0.153
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.167
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.14 55.84 3.06 92.05
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 685.799
User time (sec): 621.250
System time (sec): 64.548
Elapsed time (sec): 685.940
Maximum memory used (kb): 1295080.
Average memory used (kb): N/A
Minor page faults: 376520
Major page faults: 0
Voluntary context switches: 11554