iterations/neb0_image05_iter29_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 04:14:20
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 0.213 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.648 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.552 0.581 0.494- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.166 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.540 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.356- 45 1.50 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.482- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.608 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.280 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.269- 41 0.97 8 1.67
21 0.605 0.583 0.333- 54 0.98 12 1.66
22 0.628 0.500 0.466- 14 1.64 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.476 0.398- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.567- 49 1.02 48 1.02 11 1.73
27 0.467 0.556 0.360- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.457- 14 1.74 15 1.76 16 1.76
29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.72
30 0.608 0.258 0.331- 72 1.02 71 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.543 0.152- 17 0.98
34 0.260 0.374 0.340- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.103 0.584 0.295- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.472 0.423 0.410- 10 1.50
45 0.449 0.456 0.260- 10 1.50
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.521- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.492 0.569 0.317- 27 1.02
51 0.472 0.577 0.421- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.682 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.552 0.572 0.566- 5 1.10
56 0.531 0.543 0.462- 5 1.10
57 0.537 0.631 0.481- 5 1.10
58 0.597 0.826 0.460- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.752 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.505- 24 0.97
63 0.650 0.417 0.342- 14 1.49
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.02
70 0.630 0.356 0.663- 29 1.02
71 0.633 0.269 0.286- 30 1.02
72 0.618 0.220 0.372- 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)
0.213043830 0.527266940 0.322584370
0.264951560 0.397024420 0.273878570
0.134785450 0.455982530 0.223899370
0.647813080 0.638913840 0.489970760
0.551968640 0.581246980 0.494140100
0.597277690 0.775703310 0.489888290
0.266939100 0.490211760 0.280791170
0.166340130 0.535701910 0.241632980
0.358302280 0.539528650 0.356910160
0.446959130 0.474735680 0.356187970
0.372650600 0.422226210 0.481520600
0.608435860 0.575130620 0.443061780
0.644922170 0.725435820 0.445050960
0.638067660 0.422065890 0.438500990
0.573125740 0.320652650 0.368064220
0.567952750 0.366556780 0.563012950
0.279524920 0.523108740 0.182855640
0.306796910 0.510649330 0.351836100
0.190761690 0.561672610 0.147331320
0.130958130 0.596736960 0.268773700
0.604890880 0.583267940 0.333366360
0.627656460 0.499996000 0.466401410
0.640519060 0.714456250 0.334632100
0.692519930 0.766738040 0.460674520
0.392855290 0.476318940 0.398488530
0.343564920 0.460139650 0.566918830
0.467240490 0.555617020 0.359943020
0.592717680 0.369962530 0.456737970
0.603284350 0.385398910 0.649691160
0.608046180 0.257880360 0.330576700
0.201403160 0.498674930 0.381063030
0.220886110 0.578118510 0.346704410
0.254051800 0.543466420 0.152194520
0.259779950 0.373995710 0.339696930
0.296670580 0.378000880 0.247099430
0.238172560 0.380022890 0.229119820
0.108269770 0.462268820 0.173864150
0.119228380 0.438319510 0.286106840
0.157150590 0.416124540 0.200290200
0.172225200 0.584734920 0.104173980
0.102574510 0.584340310 0.294793160
0.374735350 0.559460800 0.267053490
0.357264150 0.598371050 0.418092390
0.471599850 0.423237590 0.409766390
0.449440690 0.456421830 0.259614400
0.341248500 0.373096350 0.441091090
0.412256940 0.388102710 0.520529760
0.311966060 0.476660720 0.555745910
0.359586120 0.490647250 0.610761290
0.491980360 0.568855120 0.316739110
0.472334260 0.577279240 0.420540860
0.643198930 0.640114010 0.562945440
0.681852570 0.620185430 0.477573860
0.617554750 0.625178770 0.310782160
0.551857070 0.571900210 0.566402680
0.531292040 0.542673530 0.462227520
0.536750020 0.630516820 0.481434050
0.596511400 0.826120090 0.460472460
0.599327500 0.781252450 0.562823580
0.565198190 0.751573030 0.474717470
0.648571860 0.751803310 0.296616840
0.692831210 0.801690530 0.505416120
0.649550070 0.417122280 0.341788470
0.677261650 0.401824300 0.493395730
0.531382940 0.288786970 0.401083370
0.564975050 0.363596820 0.288654090
0.530756540 0.415954940 0.569715130
0.550837490 0.297106820 0.574866270
0.609714240 0.433983310 0.665051390
0.630251190 0.356217780 0.663241280
0.632703400 0.269068560 0.286441460
0.617602250 0.220105630 0.371795030
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)
0.21304383 0.52726694 0.32258437
0.26495156 0.39702442 0.27387857
0.13478545 0.45598253 0.22389937
0.64781308 0.63891384 0.48997076
0.55196864 0.58124698 0.49414010
0.59727769 0.77570331 0.48988829
0.26693910 0.49021176 0.28079117
0.16634013 0.53570191 0.24163298
0.35830228 0.53952865 0.35691016
0.44695913 0.47473568 0.35618797
0.37265060 0.42222621 0.48152060
0.60843586 0.57513062 0.44306178
0.64492217 0.72543582 0.44505096
0.63806766 0.42206589 0.43850099
0.57312574 0.32065265 0.36806422
0.56795275 0.36655678 0.56301295
0.27952492 0.52310874 0.18285564
0.30679691 0.51064933 0.35183610
0.19076169 0.56167261 0.14733132
0.13095813 0.59673696 0.26877370
0.60489088 0.58326794 0.33336636
0.62765646 0.49999600 0.46640141
0.64051906 0.71445625 0.33463210
0.69251993 0.76673804 0.46067452
0.39285529 0.47631894 0.39848853
0.34356492 0.46013965 0.56691883
0.46724049 0.55561702 0.35994302
0.59271768 0.36996253 0.45673797
0.60328435 0.38539891 0.64969116
0.60804618 0.25788036 0.33057670
0.20140316 0.49867493 0.38106303
0.22088611 0.57811851 0.34670441
0.25405180 0.54346642 0.15219452
0.25977995 0.37399571 0.33969693
0.29667058 0.37800088 0.24709943
0.23817256 0.38002289 0.22911982
0.10826977 0.46226882 0.17386415
0.11922838 0.43831951 0.28610684
0.15715059 0.41612454 0.20029020
0.17222520 0.58473492 0.10417398
0.10257451 0.58434031 0.29479316
0.37473535 0.55946080 0.26705349
0.35726415 0.59837105 0.41809239
0.47159985 0.42323759 0.40976639
0.44944069 0.45642183 0.25961440
0.34124850 0.37309635 0.44109109
0.41225694 0.38810271 0.52052976
0.31196606 0.47666072 0.55574591
0.35958612 0.49064725 0.61076129
0.49198036 0.56885512 0.31673911
0.47233426 0.57727924 0.42054086
0.64319893 0.64011401 0.56294544
0.68185257 0.62018543 0.47757386
0.61755475 0.62517877 0.31078216
0.55185707 0.57190021 0.56640268
0.53129204 0.54267353 0.46222752
0.53675002 0.63051682 0.48143405
0.59651140 0.82612009 0.46047246
0.59932750 0.78125245 0.56282358
0.56519819 0.75157303 0.47471747
0.64857186 0.75180331 0.29661684
0.69283121 0.80169053 0.50541612
0.64955007 0.41712228 0.34178847
0.67726165 0.40182430 0.49339573
0.53138294 0.28878697 0.40108337
0.56497505 0.36359682 0.28865409
0.53075654 0.41595494 0.56971513
0.55083749 0.29710682 0.57486627
0.60971424 0.43398331 0.66505139
0.63025119 0.35621778 0.66324128
0.63270340 0.26906856 0.28644146
0.61760225 0.22010563 0.37179503
position of ions in cartesian coordinates (Angst):
6.39131490 10.54533880 4.83876555
7.94854680 7.94048840 4.10817855
4.04356350 9.11965060 3.35849055
19.43439240 12.77827680 7.34956140
16.55905920 11.62493960 7.41210150
17.91833070 15.51406620 7.34832435
8.00817300 9.80423520 4.21186755
4.99020390 10.71403820 3.62449470
10.74906840 10.79057300 5.35365240
13.40877390 9.49471360 5.34281955
11.17951800 8.44452420 7.22280900
18.25307580 11.50261240 6.64592670
19.34766510 14.50871640 6.67576440
19.14202980 8.44131780 6.57751485
17.19377220 6.41305300 5.52096330
17.03858250 7.33113560 8.44519425
8.38574760 10.46217480 2.74283460
9.20390730 10.21298660 5.27754150
5.72285070 11.23345220 2.20996980
3.92874390 11.93473920 4.03160550
18.14672640 11.66535880 5.00049540
18.82969380 9.99992000 6.99602115
19.21557180 14.28912500 5.01948150
20.77559790 15.33476080 6.91011780
11.78565870 9.52637880 5.97732795
10.30694760 9.20279300 8.50378245
14.01721470 11.11234040 5.39914530
17.78153040 7.39925060 6.85106955
18.09853050 7.70797820 9.74536740
18.24138540 5.15760720 4.95865050
6.04209480 9.97349860 5.71594545
6.62658330 11.56237020 5.20056615
7.62155400 10.86932840 2.28291780
7.79339850 7.47991420 5.09545395
8.90011740 7.56001760 3.70649145
7.14517680 7.60045780 3.43679730
3.24809310 9.24537640 2.60796225
3.57685140 8.76639020 4.29160260
4.71451770 8.32249080 3.00435300
5.16675600 11.69469840 1.56260970
3.07723530 11.68680620 4.42189740
11.24206050 11.18921600 4.00580235
10.71792450 11.96742100 6.27138585
14.14799550 8.46475180 6.14649585
13.48322070 9.12843660 3.89421600
10.23745500 7.46192700 6.61636635
12.36770820 7.76205420 7.80794640
9.35898180 9.53321440 8.33618865
10.78758360 9.81294500 9.16141935
14.75941080 11.37710240 4.75108665
14.17002780 11.54558480 6.30811290
19.29596790 12.80228020 8.44418160
20.45557710 12.40370860 7.16360790
18.52664250 12.50357540 4.66173240
16.55571210 11.43800420 8.49604020
15.93876120 10.85347060 6.93341280
16.10250060 12.61033640 7.22151075
17.89534200 16.52240180 6.90708690
17.97982500 15.62504900 8.44235370
16.95594570 15.03146060 7.12076205
19.45715580 15.03606620 4.44925260
20.78493630 16.03381060 7.58124180
19.48650210 8.34244560 5.12682705
20.31784950 8.03648600 7.40093595
15.94148820 5.77573940 6.01625055
16.94925150 7.27193640 4.32981135
15.92269620 8.31909880 8.54572695
16.52512470 5.94213640 8.62299405
18.29142720 8.67966620 9.97577085
18.90753570 7.12435560 9.94861920
18.98110200 5.38137120 4.29662190
18.52806750 4.40211260 5.57692545
--------------------------------------------------------------------------------------------------------
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 2383
Maximum index for augmentation-charges 1415 (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) : 0.1449740E+04 (-0.4420917E+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 = 14618.56043897
-Hartree energ DENC = -20136.18766259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03167325
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01437140
eigenvalues EBANDS = -1102.52884829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.73992492 eV
energy without entropy = 1449.72555353 energy(sigma->0) = 1449.73513446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217620E+04 (-0.1142381E+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 = 14618.56043897
-Hartree energ DENC = -20136.18766259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03167325
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06116158
eigenvalues EBANDS = -2320.19599252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.11957088 eV
energy without entropy = 232.05840930 energy(sigma->0) = 232.09918368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5932337E+03 (-0.5900272E+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 = 14618.56043897
-Hartree energ DENC = -20136.18766259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03167325
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02226145
eigenvalues EBANDS = -2913.39075637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.11409310 eV
energy without entropy = -361.13635454 energy(sigma->0) = -361.12151358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7202459E+02 (-0.7177891E+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 = 14618.56043897
-Hartree energ DENC = -20136.18766259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03167325
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03921277
eigenvalues EBANDS = -2985.43229948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.13868488 eV
energy without entropy = -433.17789766 energy(sigma->0) = -433.15175581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1648587E+01 (-0.1645780E+01)
number of electron 184.0000106 magnetization
augmentation part 8.2800415 magnetization
Broyden mixing:
rms(total) = 0.42592E+01 rms(broyden)= 0.42568E+01
rms(prec ) = 0.44189E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20136.18766259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.03167325
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03955539
eigenvalues EBANDS = -2987.08122902
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78727181 eV
energy without entropy = -434.82682720 energy(sigma->0) = -434.80045694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4581197E+02 (-0.1470754E+02)
number of electron 184.0000086 magnetization
augmentation part 6.3894509 magnetization
Broyden mixing:
rms(total) = 0.20789E+01 rms(broyden)= 0.20781E+01
rms(prec ) = 0.21172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
1.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20564.20772862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.28472857
PAW double counting = 10125.63359641 -9980.13628845
entropy T*S EENTRO = 0.04686557
eigenvalues EBANDS = -2533.39862008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.97530204 eV
energy without entropy = -389.02216761 energy(sigma->0) = -388.99092389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3445374E+01 (-0.1338131E+01)
number of electron 184.0000085 magnetization
augmentation part 6.0979763 magnetization
Broyden mixing:
rms(total) = 0.10384E+01 rms(broyden)= 0.10381E+01
rms(prec ) = 0.10635E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
1.2887 1.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20707.20173926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.47632316
PAW double counting = 15027.08024596 -14882.30810625
entropy T*S EENTRO = 0.02765044
eigenvalues EBANDS = -2394.40644676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52992813 eV
energy without entropy = -385.55757857 energy(sigma->0) = -385.53914495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1470503E+01 (-0.1988144E+00)
number of electron 184.0000087 magnetization
augmentation part 6.1934137 magnetization
Broyden mixing:
rms(total) = 0.43030E+00 rms(broyden)= 0.43024E+00
rms(prec ) = 0.44929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.2611 1.0700 1.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20780.78163188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.44855238
PAW double counting = 17248.30737663 -17103.74577972
entropy T*S EENTRO = 0.04938373
eigenvalues EBANDS = -2323.13947075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.05942505 eV
energy without entropy = -384.10880878 energy(sigma->0) = -384.07588629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5407245E+00 (-0.6349945E-01)
number of electron 184.0000088 magnetization
augmentation part 6.1668597 magnetization
Broyden mixing:
rms(total) = 0.11049E+00 rms(broyden)= 0.11032E+00
rms(prec ) = 0.13096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3215
2.3328 1.0623 1.0623 0.8285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20863.23705105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.55710550
PAW double counting = 18917.58485787 -18773.32629706
entropy T*S EENTRO = 0.03717752
eigenvalues EBANDS = -2243.93663793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51870057 eV
energy without entropy = -383.55587809 energy(sigma->0) = -383.53109308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8021750E-01 (-0.1268676E-01)
number of electron 184.0000087 magnetization
augmentation part 6.1564943 magnetization
Broyden mixing:
rms(total) = 0.76435E-01 rms(broyden)= 0.76386E-01
rms(prec ) = 0.93381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
2.2400 1.3849 1.0385 1.0385 0.7241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20882.93195973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14288361
PAW double counting = 19029.26355024 -18884.98804002
entropy T*S EENTRO = 0.05159964
eigenvalues EBANDS = -2224.77866137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43848307 eV
energy without entropy = -383.49008271 energy(sigma->0) = -383.45568295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2506881E-01 (-0.4417988E-02)
number of electron 184.0000087 magnetization
augmentation part 6.1538686 magnetization
Broyden mixing:
rms(total) = 0.69202E-01 rms(broyden)= 0.69092E-01
rms(prec ) = 0.83767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
2.1793 1.6609 1.0617 1.0617 0.6524 0.6524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20898.89464151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37983639
PAW double counting = 18994.11580055 -18849.77035853
entropy T*S EENTRO = 0.05021749
eigenvalues EBANDS = -2209.09641322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41341426 eV
energy without entropy = -383.46363175 energy(sigma->0) = -383.43015342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1487525E-01 (-0.6320148E-02)
number of electron 184.0000087 magnetization
augmentation part 6.1510085 magnetization
Broyden mixing:
rms(total) = 0.50019E-01 rms(broyden)= 0.49844E-01
rms(prec ) = 0.64292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2242
2.2155 2.2155 1.1108 1.1108 0.7553 0.7553 0.4064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20909.10965958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56300206
PAW double counting = 18992.44135959 -18848.06861425
entropy T*S EENTRO = 0.05055345
eigenvalues EBANDS = -2199.07732484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39853900 eV
energy without entropy = -383.44909245 energy(sigma->0) = -383.41539015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1387667E-01 (-0.1463393E-02)
number of electron 184.0000087 magnetization
augmentation part 6.1518265 magnetization
Broyden mixing:
rms(total) = 0.35639E-01 rms(broyden)= 0.35544E-01
rms(prec ) = 0.47933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
2.5961 2.5961 1.1251 1.1251 1.0385 0.6281 0.6281 0.3560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20924.51090704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80765768
PAW double counting = 18982.41768379 -18838.00455653
entropy T*S EENTRO = 0.05158286
eigenvalues EBANDS = -2183.94826766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38466233 eV
energy without entropy = -383.43624519 energy(sigma->0) = -383.40185662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3802496E-02 (-0.5426493E-02)
number of electron 184.0000087 magnetization
augmentation part 6.1489231 magnetization
Broyden mixing:
rms(total) = 0.44884E-01 rms(broyden)= 0.44712E-01
rms(prec ) = 0.53667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2058
2.8784 2.5545 1.0916 1.0916 1.0444 0.7267 0.7267 0.4481 0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20940.62062852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06259974
PAW double counting = 18974.58175434 -18830.13781366
entropy T*S EENTRO = 0.04966007
eigenvalues EBANDS = -2168.11857637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38085984 eV
energy without entropy = -383.43051991 energy(sigma->0) = -383.39741319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.9375074E-04 (-0.1507412E-02)
number of electron 184.0000087 magnetization
augmentation part 6.1483056 magnetization
Broyden mixing:
rms(total) = 0.25648E-01 rms(broyden)= 0.25591E-01
rms(prec ) = 0.31783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
3.0560 2.5386 1.0964 1.0964 0.9978 0.9978 0.6315 0.4824 0.4824 0.2815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20947.32555887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14611960
PAW double counting = 18966.47864129 -18822.02923815
entropy T*S EENTRO = 0.05046501
eigenvalues EBANDS = -2161.50333953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38076608 eV
energy without entropy = -383.43123109 energy(sigma->0) = -383.39758775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5865529E-02 (-0.4398347E-03)
number of electron 184.0000087 magnetization
augmentation part 6.1464269 magnetization
Broyden mixing:
rms(total) = 0.16679E-01 rms(broyden)= 0.16579E-01
rms(prec ) = 0.22247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
3.6010 2.5047 1.2966 1.2966 1.0722 0.9923 0.9923 0.5268 0.4996 0.4996
0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20953.40656824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19919616
PAW double counting = 18952.78984515 -18808.33600842
entropy T*S EENTRO = 0.05016279
eigenvalues EBANDS = -2155.48540363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38663161 eV
energy without entropy = -383.43679441 energy(sigma->0) = -383.40335254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1106992E-01 (-0.4815532E-03)
number of electron 184.0000087 magnetization
augmentation part 6.1463477 magnetization
Broyden mixing:
rms(total) = 0.11483E-01 rms(broyden)= 0.11455E-01
rms(prec ) = 0.14555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3291
4.5083 2.4976 2.2586 0.9918 0.9918 1.0753 1.0753 0.8114 0.5020 0.5020
0.4491 0.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20964.06666481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27327404
PAW double counting = 18931.42062619 -18786.95730042
entropy T*S EENTRO = 0.05030731
eigenvalues EBANDS = -2144.92008841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39770153 eV
energy without entropy = -383.44800884 energy(sigma->0) = -383.41447063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8465079E-02 (-0.2820809E-03)
number of electron 184.0000087 magnetization
augmentation part 6.1465200 magnetization
Broyden mixing:
rms(total) = 0.10284E-01 rms(broyden)= 0.10278E-01
rms(prec ) = 0.11979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3715
5.1970 2.4904 2.3770 1.1529 1.0861 1.0861 0.9151 0.9151 0.8325 0.5052
0.5052 0.4800 0.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20970.24591207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31026716
PAW double counting = 18924.80558471 -18780.34198155
entropy T*S EENTRO = 0.05038756
eigenvalues EBANDS = -2138.78665699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40616661 eV
energy without entropy = -383.45655417 energy(sigma->0) = -383.42296246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.7172599E-02 (-0.9437478E-04)
number of electron 184.0000087 magnetization
augmentation part 6.1464888 magnetization
Broyden mixing:
rms(total) = 0.47907E-02 rms(broyden)= 0.47737E-02
rms(prec ) = 0.60605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4134
5.5080 2.5796 2.5796 1.2707 1.2707 1.1745 1.0318 1.0318 0.7914 0.7914
0.5001 0.5001 0.4709 0.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20972.82316704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31722674
PAW double counting = 18927.06691628 -18782.60301591
entropy T*S EENTRO = 0.05034165
eigenvalues EBANDS = -2136.22378548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41333921 eV
energy without entropy = -383.46368085 energy(sigma->0) = -383.43011976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9386442E-02 (-0.6808750E-04)
number of electron 184.0000087 magnetization
augmentation part 6.1460152 magnetization
Broyden mixing:
rms(total) = 0.61256E-02 rms(broyden)= 0.61190E-02
rms(prec ) = 0.71087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4923
6.3994 3.1940 2.4685 1.8371 1.1777 1.1777 0.9634 0.9634 0.8709 0.8709
0.6901 0.5052 0.5052 0.4748 0.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20974.47826613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31211878
PAW double counting = 18938.08431087 -18793.62220101
entropy T*S EENTRO = 0.05057119
eigenvalues EBANDS = -2134.57140391
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42272565 eV
energy without entropy = -383.47329683 energy(sigma->0) = -383.43958271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4744579E-02 (-0.3019927E-04)
number of electron 184.0000087 magnetization
augmentation part 6.1459731 magnetization
Broyden mixing:
rms(total) = 0.27320E-02 rms(broyden)= 0.27219E-02
rms(prec ) = 0.32176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5465
7.0449 3.2852 2.3176 2.3176 1.1206 1.1206 1.0501 1.0501 0.9872 0.9544
0.9544 0.7705 0.5047 0.5047 0.4754 0.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20975.51905002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30463658
PAW double counting = 18940.47916020 -18796.01605655
entropy T*S EENTRO = 0.05037392
eigenvalues EBANDS = -2133.52867891
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42747023 eV
energy without entropy = -383.47784414 energy(sigma->0) = -383.44426153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3547785E-02 (-0.2744294E-04)
number of electron 184.0000087 magnetization
augmentation part 6.1464110 magnetization
Broyden mixing:
rms(total) = 0.20696E-02 rms(broyden)= 0.20617E-02
rms(prec ) = 0.23643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5885
7.2247 3.7927 2.3569 2.3569 1.7176 1.1960 1.1960 0.9497 0.9497 0.9198
0.9198 0.9261 0.7282 0.5043 0.5043 0.4749 0.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20975.82648330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29443175
PAW double counting = 18938.49697165 -18794.03152655
entropy T*S EENTRO = 0.05025812
eigenvalues EBANDS = -2133.21681425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43101801 eV
energy without entropy = -383.48127614 energy(sigma->0) = -383.44777072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2090141E-02 (-0.9972348E-05)
number of electron 184.0000087 magnetization
augmentation part 6.1461802 magnetization
Broyden mixing:
rms(total) = 0.15893E-02 rms(broyden)= 0.15888E-02
rms(prec ) = 0.17516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6088
7.6480 4.0235 2.5017 2.5017 1.8146 1.2292 1.0222 1.0222 1.0477 1.0477
0.8497 0.8497 0.8587 0.7711 0.5044 0.5044 0.4750 0.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20976.07322938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29451331
PAW double counting = 18940.26450765 -18795.79987255
entropy T*S EENTRO = 0.05030324
eigenvalues EBANDS = -2132.97147498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43310815 eV
energy without entropy = -383.48341139 energy(sigma->0) = -383.44987590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.6645718E-03 (-0.2639163E-05)
number of electron 184.0000087 magnetization
augmentation part 6.1461230 magnetization
Broyden mixing:
rms(total) = 0.10750E-02 rms(broyden)= 0.10747E-02
rms(prec ) = 0.11988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6461
7.9246 4.6521 2.5265 2.5265 1.8847 1.1010 1.1010 1.1618 1.1618 1.0101
1.0101 0.9187 0.9187 0.8756 0.7327 0.5044 0.5044 0.4750 0.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20976.14202435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29305611
PAW double counting = 18940.04478535 -18795.58003879
entropy T*S EENTRO = 0.05030824
eigenvalues EBANDS = -2132.90200385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43377273 eV
energy without entropy = -383.48408097 energy(sigma->0) = -383.45054214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4983244E-03 (-0.2327101E-05)
number of electron 184.0000087 magnetization
augmentation part 6.1460638 magnetization
Broyden mixing:
rms(total) = 0.49940E-03 rms(broyden)= 0.49677E-03
rms(prec ) = 0.59849E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6534
8.1414 4.9145 2.5883 2.5883 1.6935 1.2983 1.2983 1.1964 1.1964 1.0382
1.0382 0.9525 0.9525 0.8132 0.8132 0.7742 0.5044 0.5044 0.4750 0.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20976.18318886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29299621
PAW double counting = 18940.73164504 -18796.26723369
entropy T*S EENTRO = 0.05032862
eigenvalues EBANDS = -2132.86096293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43427105 eV
energy without entropy = -383.48459967 energy(sigma->0) = -383.45104726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2252612E-03 (-0.6988495E-06)
number of electron 184.0000087 magnetization
augmentation part 6.1460687 magnetization
Broyden mixing:
rms(total) = 0.32271E-03 rms(broyden)= 0.32217E-03
rms(prec ) = 0.39708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6858
8.3512 5.1017 2.7318 2.7318 1.8423 1.8423 1.1344 1.1344 1.1509 1.1509
1.0953 0.9911 0.9911 0.9118 0.9118 0.7791 0.7791 0.5044 0.5044 0.4750
0.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20976.19501965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29219920
PAW double counting = 18940.15880319 -18795.69435320
entropy T*S EENTRO = 0.05031051
eigenvalues EBANDS = -2132.84858093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43449631 eV
energy without entropy = -383.48480683 energy(sigma->0) = -383.45126648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1987219E-03 (-0.5365177E-06)
number of electron 184.0000087 magnetization
augmentation part 6.1460661 magnetization
Broyden mixing:
rms(total) = 0.25614E-03 rms(broyden)= 0.25598E-03
rms(prec ) = 0.30017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7223
8.4838 5.5355 3.1807 2.5403 2.2756 1.5990 1.2495 1.2495 1.3103 1.3103
1.0114 1.0114 1.0206 0.9159 0.9159 0.8806 0.8806 0.7505 0.5044 0.5044
0.4750 0.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20976.21741727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29210834
PAW double counting = 18939.49606022 -18795.03158668
entropy T*S EENTRO = 0.05030818
eigenvalues EBANDS = -2132.82631238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43469503 eV
energy without entropy = -383.48500321 energy(sigma->0) = -383.45146443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1042300E-03 (-0.3918960E-06)
number of electron 184.0000087 magnetization
augmentation part 6.1460664 magnetization
Broyden mixing:
rms(total) = 0.20659E-03 rms(broyden)= 0.20655E-03
rms(prec ) = 0.22960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7312
8.5649 5.7778 3.2691 2.5589 2.3891 1.6709 1.6709 1.1077 1.1077 1.2794
1.1338 1.1338 1.0503 1.0503 0.9112 0.9112 0.8511 0.8511 0.7579 0.5044
0.5044 0.4750 0.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20976.23881116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29229704
PAW double counting = 18939.26088934 -18794.79646528
entropy T*S EENTRO = 0.05031260
eigenvalues EBANDS = -2132.80516637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43479926 eV
energy without entropy = -383.48511186 energy(sigma->0) = -383.45157013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3624731E-04 (-0.1398096E-06)
number of electron 184.0000087 magnetization
augmentation part 6.1460737 magnetization
Broyden mixing:
rms(total) = 0.11919E-03 rms(broyden)= 0.11901E-03
rms(prec ) = 0.13665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7694
8.6229 6.0405 3.6954 2.5541 2.2582 2.2582 1.5653 1.5653 1.1824 1.1824
1.2661 1.2661 1.0187 1.0187 0.9212 0.9212 0.8785 0.8785 0.8514 0.7510
0.5044 0.5044 0.4750 0.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20976.24997712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29237275
PAW double counting = 18939.28202985 -18794.81761288
entropy T*S EENTRO = 0.05031258
eigenvalues EBANDS = -2132.79410526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43483551 eV
energy without entropy = -383.48514810 energy(sigma->0) = -383.45160637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2969932E-04 (-0.1542311E-06)
number of electron 184.0000087 magnetization
augmentation part 6.1460765 magnetization
Broyden mixing:
rms(total) = 0.11311E-03 rms(broyden)= 0.11294E-03
rms(prec ) = 0.12350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7590
8.7042 6.2536 3.9042 2.5718 2.5118 1.8380 1.8380 1.3681 1.3137 1.3137
1.1180 1.1180 1.0613 1.0613 0.9422 0.9422 0.9422 0.9422 0.2867 0.5044
0.5044 0.4750 0.8522 0.8522 0.7557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20976.25839075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29242664
PAW double counting = 18939.37152174 -18794.90709023
entropy T*S EENTRO = 0.05030903
eigenvalues EBANDS = -2132.78578620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43486521 eV
energy without entropy = -383.48517424 energy(sigma->0) = -383.45163489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6833137E-05 (-0.4699564E-07)
number of electron 184.0000087 magnetization
augmentation part 6.1460765 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14618.56043897
-Hartree energ DENC = -20976.25866512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29235267
PAW double counting = 18939.39066715 -18794.92622528
entropy T*S EENTRO = 0.05031065
eigenvalues EBANDS = -2132.78545669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43487204 eV
energy without entropy = -383.48518270 energy(sigma->0) = -383.45164226
--------------------------------------------------------------------------------------------------------
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 -57.5717 2 -57.4135 3 -57.9583 4 -57.6562 5 -57.5545
6 -58.0406 7 -93.0523 8 -93.5106 9 -93.0341 10 -92.7753
11 -92.7638 12 -93.1742 13 -93.5918 14 -93.1310 15 -92.8201
16 -92.7810 17 -79.3594 18 -79.6958 19 -80.4209 20 -80.2332
21 -79.5442 22 -79.8141 23 -80.5143 24 -80.3097 25 -71.9644
26 -72.2194 27 -72.2162 28 -71.9306 29 -72.1550 30 -72.3203
31 -41.6890 32 -41.5940 33 -43.4034 34 -41.2093 35 -41.1662
36 -41.2693 37 -41.7553 38 -41.7910 39 -41.7250 40 -44.7458
41 -44.6792 42 -39.7269 43 -39.7208 44 -39.6975 45 -39.7367
46 -39.7149 47 -39.7925 48 -42.9097 49 -42.9310 50 -42.8576
51 -42.9364 52 -41.7918 53 -41.7047 54 -43.5727 55 -41.4009
56 -41.3608 57 -41.4939 58 -41.8357 59 -41.8626 60 -41.8098
61 -44.8353 62 -44.7510 63 -39.9249 64 -39.8312 65 -39.8451
66 -39.8343 67 -39.7224 68 -39.7927 69 -42.9099 70 -42.9064
71 -43.0259 72 -43.0470
E-fermi : -5.1784 XC(G=0): -1.0293 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0785 2.00000
2 -24.9955 2.00000
3 -24.5320 2.00000
4 -24.4388 2.00000
5 -24.1761 2.00000
6 -24.0506 2.00000
7 -23.6643 2.00000
8 -23.5190 2.00000
9 -20.5183 2.00000
10 -20.5085 2.00000
11 -20.3246 2.00000
12 -20.3197 2.00000
13 -19.5395 2.00000
14 -19.5210 2.00000
15 -17.3216 2.00000
16 -17.2174 2.00000
17 -16.8373 2.00000
18 -16.6890 2.00000
19 -16.4251 2.00000
20 -16.2645 2.00000
21 -13.7245 2.00000
22 -13.5818 2.00000
23 -13.3813 2.00000
24 -13.2121 2.00000
25 -12.7936 2.00000
26 -12.7563 2.00000
27 -12.5753 2.00000
28 -12.5002 2.00000
29 -12.2733 2.00000
30 -12.1104 2.00000
31 -11.7157 2.00000
32 -11.6015 2.00000
33 -11.4368 2.00000
34 -11.3401 2.00000
35 -11.3126 2.00000
36 -11.2878 2.00000
37 -10.5654 2.00000
38 -10.5088 2.00000
39 -10.2694 2.00000
40 -10.1652 2.00000
41 -10.0336 2.00000
42 -9.9151 2.00000
43 -9.8726 2.00000
44 -9.7742 2.00000
45 -9.6587 2.00000
46 -9.6509 2.00000
47 -9.5462 2.00000
48 -9.5152 2.00000
49 -9.4314 2.00000
50 -9.3861 2.00000
51 -9.3049 2.00000
52 -9.2142 2.00000
53 -9.1518 2.00000
54 -9.0854 2.00000
55 -9.0699 2.00000
56 -8.9202 2.00000
57 -8.8256 2.00000
58 -8.6960 2.00000
59 -8.6345 2.00000
60 -8.6278 2.00000
61 -8.4820 2.00000
62 -8.4342 2.00000
63 -8.2161 2.00000
64 -8.1728 2.00000
65 -8.1244 2.00000
66 -8.0572 2.00000
67 -7.9162 2.00000
68 -7.9098 2.00000
69 -7.8726 2.00000
70 -7.7786 2.00000
71 -7.5345 2.00000
72 -7.4577 2.00000
73 -7.4464 2.00000
74 -7.3416 2.00000
75 -7.2004 2.00000
76 -7.1183 2.00000
77 -7.0612 2.00000
78 -7.0252 2.00000
79 -6.8850 2.00000
80 -6.8373 2.00000
81 -6.7892 2.00000
82 -6.7135 2.00000
83 -6.7099 2.00000
84 -6.5493 2.00000
85 -6.1045 2.00000
86 -6.0486 2.00000
87 -5.9310 2.00000
88 -5.8756 2.00001
89 -5.3928 2.06217
90 -5.3821 2.05390
91 -5.3407 1.98578
92 -5.3125 1.89814
93 -0.8362 -0.00000
94 -0.7562 -0.00000
95 -0.3778 -0.00000
96 -0.3020 -0.00000
97 -0.1946 -0.00000
98 -0.1101 -0.00000
99 -0.0408 -0.00000
100 -0.0027 -0.00000
101 0.1556 0.00000
102 0.2535 0.00000
103 0.2825 0.00000
104 0.3445 0.00000
105 0.3878 0.00000
106 0.4068 0.00000
107 0.5219 0.00000
108 0.5423 0.00000
109 0.5673 0.00000
110 0.6204 0.00000
111 0.6554 0.00000
112 0.6734 0.00000
113 0.6809 0.00000
114 0.7084 0.00000
115 0.7540 0.00000
116 0.7840 0.00000
117 0.8088 0.00000
118 0.8231 0.00000
119 0.8442 0.00000
120 0.8631 0.00000
121 0.9125 0.00000
122 0.9196 0.00000
123 0.9451 0.00000
124 1.0572 0.00000
125 1.0752 0.00000
126 1.0843 0.00000
127 1.0931 0.00000
128 1.1231 0.00000
129 1.1671 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.445 -0.003 0.005 -18.660 0.005 -0.009
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.245 -3.068 0.100 0.202 -0.038 0.015 0.031 -0.006
-3.068 1.327 -0.076 -0.159 0.036 -0.008 -0.017 0.004
0.100 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.036 -0.005 0.001 1.600 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
-0.006 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 4950.67642 4141.80114 5526.07002 662.11622 -459.50748 1323.49162
Hartree 6922.83868 6275.62722 7777.79705 564.70678 -388.99258 1276.28547
E(xc) -723.85167 -724.18926 -723.97201 0.25359 -0.29618 -0.05824
Local -13864.22665-12406.92334-15271.85174 -1219.75317 827.21232 -2602.33401
n-local -65.29740 -62.62194 -64.42905 -0.12155 -0.15705 -1.53238
augment 10.91537 10.19063 10.05434 -0.35372 1.44148 -0.02680
Kinetic 2746.35614 2742.33000 2722.36689 -6.22545 20.32759 4.92919
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.8263747 -11.0228124 -11.2017515 0.6226995 0.0280993 0.7548603
in kB -1.7492883 -1.9622778 -1.9941325 0.1108528 0.0050022 0.1343800
external PRESSURE = -1.9018995 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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-.376E+02 -.903E+02 -.712E+02 0.379E+02 0.964E+02 0.769E+02 -.328E+00 -.603E+01 -.570E+01 -.341E-04 0.175E-03 0.231E-03
-.474E+02 0.152E+02 0.516E+02 0.482E+02 -.154E+02 -.546E+02 -.723E+00 0.153E+00 0.299E+01 0.542E-05 0.603E-05 -.103E-04
-.721E+02 0.258E+02 -.192E+02 0.746E+02 -.266E+02 0.209E+02 -.243E+01 0.833E+00 -.171E+01 -.885E-05 -.155E-04 -.125E-04
0.365E+02 0.451E+02 0.219E+00 -.392E+02 -.464E+02 0.775E+00 0.263E+01 0.134E+01 -.992E+00 -.189E-04 0.123E-04 0.706E-06
0.596E+01 0.207E+01 0.532E+02 -.650E+01 -.262E+00 -.557E+02 0.539E+00 -.180E+01 0.249E+01 -.101E-04 0.213E-04 0.263E-05
0.351E+02 -.182E+01 -.292E+02 -.374E+02 0.381E+01 0.294E+02 0.231E+01 -.201E+01 -.209E+00 0.610E-05 0.262E-05 -.339E-05
0.175E+02 0.580E+02 -.254E+02 -.186E+02 -.609E+02 0.258E+02 0.110E+01 0.286E+01 -.397E+00 0.135E-04 0.153E-04 -.305E-04
-.290E+02 -.576E+02 -.560E+02 0.303E+02 0.645E+02 0.577E+02 -.129E+01 -.686E+01 -.171E+01 -.183E-04 -.374E-04 -.253E-04
-.763E+02 0.575E+02 -.454E+02 0.819E+02 -.617E+02 0.469E+02 -.564E+01 0.414E+01 -.151E+01 -.399E-04 0.335E-04 -.449E-04
-.708E+02 0.118E+02 0.648E+02 0.760E+02 -.102E+02 -.696E+02 -.515E+01 -.155E+01 0.476E+01 -.965E-05 0.443E-04 0.255E-04
-.356E+02 0.835E+02 -.329E+02 0.375E+02 -.889E+02 0.372E+02 -.195E+01 0.539E+01 -.431E+01 -.148E-04 0.553E-04 0.147E-04
-----------------------------------------------------------------------------------------------
0.374E+02 -.574E+02 -.321E+02 0.455E-12 -.568E-13 0.142E-12 -.374E+02 0.574E+02 0.321E+02 -.135E-03 -.211E-02 -.781E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39131 10.54534 4.83877 -0.009916 0.001406 -0.009656
7.94855 7.94049 4.10818 0.000767 -0.002500 0.001633
4.04356 9.11965 3.35849 0.003341 0.004640 -0.000750
19.43439 12.77828 7.34956 0.021089 -0.015362 0.006037
16.55906 11.62494 7.41210 0.022544 -0.007653 0.016705
17.91833 15.51407 7.34832 0.004179 0.000748 -0.001880
8.00817 9.80424 4.21187 -0.012567 -0.000162 0.002275
4.99020 10.71404 3.62449 -0.007980 0.000439 -0.002928
10.74907 10.79057 5.35365 -0.001855 -0.006269 0.006512
13.40877 9.49471 5.34282 -0.026999 -0.030782 -0.044905
11.17952 8.44452 7.22281 0.014522 0.012510 -0.013146
18.25308 11.50261 6.64593 -0.014817 -0.025785 0.009029
19.34767 14.50872 6.67576 0.013351 -0.020940 -0.003548
19.14203 8.44132 6.57751 0.010736 0.011610 0.046385
17.19377 6.41305 5.52096 0.023960 0.029717 0.048710
17.03858 7.33114 8.44519 -0.001659 0.021677 0.020374
8.38575 10.46217 2.74283 -0.004211 -0.008161 -0.006553
9.20391 10.21299 5.27754 0.010325 0.014613 0.007237
5.72285 11.23345 2.20997 -0.001092 -0.002612 0.008874
3.92874 11.93474 4.03161 0.004595 -0.006185 0.001943
18.14673 11.66536 5.00050 -0.014256 0.004896 0.040056
18.82969 9.99992 6.99602 0.033640 0.022485 -0.000052
19.21557 14.28912 5.01948 0.005301 0.012043 0.001348
20.77560 15.33476 6.91012 0.018041 0.041274 -0.004906
11.78566 9.52638 5.97733 0.000306 0.012359 -0.030632
10.30695 9.20279 8.50378 -0.003357 -0.005703 -0.015588
14.01721 11.11234 5.39915 -0.038112 -0.067559 -0.044681
17.78153 7.39925 6.85107 -0.015471 -0.032034 -0.077335
18.09853 7.70798 9.74537 0.042790 -0.009242 0.040942
18.24139 5.15761 4.95865 -0.006946 0.020495 -0.008703
6.04209 9.97350 5.71595 0.003709 0.003085 -0.002809
6.62658 11.56237 5.20057 0.002736 -0.004346 -0.004646
7.62155 10.86933 2.28292 0.006147 -0.005980 0.000642
7.79340 7.47991 5.09545 -0.002905 -0.000789 -0.003419
8.90012 7.56002 3.70649 -0.002591 -0.005995 0.000753
7.14518 7.60046 3.43680 0.001167 -0.002976 0.002519
3.24809 9.24538 2.60796 -0.000080 -0.001717 -0.002055
3.57685 8.76639 4.29160 0.000238 0.000539 -0.001771
4.71452 8.32249 3.00435 -0.003718 -0.002868 -0.000644
5.16676 11.69470 1.56261 -0.007821 0.004912 -0.004142
3.07724 11.68681 4.42190 -0.001463 -0.009296 0.003533
11.24206 11.18922 4.00580 -0.018183 -0.002954 0.004839
10.71792 11.96742 6.27139 -0.000877 -0.014947 -0.006553
14.14800 8.46475 6.14650 -0.002376 0.054034 -0.039950
13.48322 9.12844 3.89422 -0.035887 -0.035392 0.038011
10.23745 7.46193 6.61637 -0.014069 -0.016127 0.010149
12.36771 7.76205 7.80795 -0.009205 -0.000185 0.001792
9.35898 9.53321 8.33619 0.007680 -0.002103 0.005594
10.78758 9.81295 9.16142 -0.006080 -0.000173 -0.002912
14.75941 11.37710 4.75109 -0.034567 0.016909 0.028096
14.17003 11.54558 6.30811 -0.043461 0.049687 -0.085050
19.29597 12.80228 8.44418 0.051047 0.017147 0.003255
20.45558 12.40371 7.16361 0.048841 0.035800 0.018591
18.52664 12.50358 4.66173 -0.016775 0.000147 0.009213
16.55571 11.43800 8.49604 0.056491 0.027904 -0.005215
15.93876 10.85347 6.93341 -0.021340 0.015913 0.094890
16.10250 12.61034 7.22151 0.006550 -0.057833 0.029634
17.89534 16.52240 6.90709 -0.000111 0.004668 -0.001647
17.97983 15.62505 8.44235 0.004496 0.001367 0.000049
16.95595 15.03146 7.12076 0.003103 -0.001786 -0.002175
19.45716 15.03607 4.44925 -0.000099 0.000166 -0.009011
20.78494 16.03381 7.58124 0.008637 0.010427 -0.001365
19.48650 8.34245 5.12683 0.004309 -0.007168 -0.016350
20.31785 8.03649 7.40094 0.002225 -0.011517 -0.008709
15.94149 5.77574 6.01625 -0.012655 -0.007203 0.000653
16.94925 7.27194 4.32981 -0.004099 0.010018 -0.017567
15.92270 8.31910 8.54573 0.007876 -0.016406 -0.006378
16.52512 5.94214 8.62299 -0.000150 -0.008057 -0.006109
18.29143 8.67967 9.97577 -0.002749 -0.023473 -0.006475
18.90754 7.12436 9.94862 -0.034726 0.033092 -0.010742
18.98110 5.38137 4.29662 -0.007129 -0.006087 0.001556
18.52807 4.40211 5.57693 -0.002385 -0.010398 -0.000876
-----------------------------------------------------------------------------------
total drift: -0.017127 -0.001718 0.028483
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4348720434 eV
energy without entropy= -383.4851826982 energy(sigma->0) = -383.45164226
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 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 0.672 1.496 0.013 2.181
5 0.673 1.508 0.017 2.199
6 0.671 1.504 0.017 2.193
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.317 1.947
9 0.678 0.960 0.265 1.903
10 0.679 0.983 0.237 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.964 0.337 1.968
13 0.672 0.960 0.318 1.951
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.235 1.895
16 0.679 0.980 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.967 2.230 0.014 3.211
28 0.975 2.195 0.006 3.175
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
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 0.154
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 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
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 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 672.100
User time (sec): 588.116
System time (sec): 83.984
Elapsed time (sec): 673.299
Maximum memory used (kb): 1295112.
Average memory used (kb): N/A
Minor page faults: 382749
Major page faults: 0
Voluntary context switches: 13543