./iterations/neb0_image05_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 02:00:18
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 0.647 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.552 0.581 0.493- 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- 17 1.65 18 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 0.357- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.72 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 1.50 22 1.64 28 1.74
15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.568 0.367 0.563- 68 1.49 67 1.49 29 1.71 28 1.77
17 0.279 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 0.399- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.567- 49 1.02 48 1.02 11 1.72
27 0.468 0.555 0.361- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.457- 14 1.74 15 1.75 16 1.77
29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.71
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 0.450 0.457 0.260- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 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 0.318- 27 1.02
51 0.474 0.577 0.421- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.681 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.551 0.571 0.565- 5 1.10
56 0.531 0.543 0.461- 5 1.10
57 0.537 0.631 0.481- 5 1.10
58 0.597 0.826 0.461- 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 0.506- 24 0.97
63 0.650 0.417 0.342- 14 1.50
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 0.287- 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)
0.212954950 0.527291320 0.322518990
0.264903330 0.397107870 0.273723940
0.134714180 0.456014530 0.223824460
0.647475270 0.638716270 0.490047960
0.551762580 0.581352950 0.493313060
0.597332200 0.775681120 0.490002780
0.266862300 0.490286990 0.280778800
0.166264790 0.535695150 0.241539500
0.358292460 0.539503690 0.356820020
0.447010440 0.474579390 0.356743780
0.372656250 0.422331090 0.481362940
0.608244470 0.574925600 0.442614860
0.644910530 0.725244960 0.445197860
0.638117900 0.422122500 0.438684250
0.573235050 0.320730850 0.368316960
0.568054370 0.366613630 0.563297840
0.279451940 0.523238290 0.182911600
0.306847660 0.510610440 0.351687820
0.190718420 0.561655370 0.147266040
0.130910970 0.596769320 0.268570760
0.605153660 0.583145560 0.332990510
0.627516580 0.500000700 0.466476750
0.640565890 0.714436690 0.334767570
0.692539520 0.766595290 0.460861090
0.392860330 0.476490780 0.398583910
0.343541660 0.460164720 0.566717520
0.467754790 0.555066970 0.361031370
0.592768660 0.369833700 0.456526880
0.603243790 0.385329430 0.649724500
0.608161350 0.257870440 0.330731370
0.201341840 0.498654510 0.380976240
0.220819970 0.578126450 0.346669380
0.253979600 0.543493070 0.152133860
0.259751140 0.374069000 0.339517430
0.296616820 0.378027520 0.247004770
0.238124330 0.380010910 0.229035870
0.108203810 0.462269470 0.173766190
0.119170280 0.438312310 0.286022440
0.157110470 0.416209980 0.200200480
0.172210890 0.584717660 0.104065260
0.102522690 0.584463760 0.294622160
0.374703100 0.559466220 0.267034990
0.357208990 0.598307690 0.417853820
0.471524510 0.423028200 0.409888570
0.449597000 0.457228640 0.260237300
0.341248910 0.373241930 0.440953780
0.412179650 0.388126040 0.520428460
0.311932570 0.476677280 0.555663840
0.359550860 0.490608230 0.610624590
0.492136900 0.569373790 0.317575240
0.473503810 0.577040120 0.421111800
0.643153550 0.640071070 0.563071760
0.681476880 0.619922090 0.477634980
0.617725000 0.625240710 0.310814570
0.551309140 0.571290430 0.565353870
0.530803820 0.543250640 0.461407920
0.536616230 0.630639660 0.480953140
0.596554030 0.826097230 0.460560730
0.599367740 0.781202890 0.562950890
0.565260070 0.751551280 0.474808350
0.648625280 0.751803730 0.296794210
0.692872890 0.801627820 0.505534690
0.649605580 0.417085790 0.341838380
0.677257380 0.401814400 0.493409410
0.531447780 0.288758650 0.401094900
0.565031030 0.363520360 0.288787670
0.530806050 0.416032730 0.569706980
0.550883220 0.297083390 0.574975180
0.609832850 0.433895480 0.665124140
0.630305440 0.356285820 0.663344940
0.632787410 0.269089280 0.286589090
0.617692080 0.220181100 0.372030160
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)
0.21295495 0.52729132 0.32251899
0.26490333 0.39710787 0.27372394
0.13471418 0.45601453 0.22382446
0.64747527 0.63871627 0.49004796
0.55176258 0.58135295 0.49331306
0.59733220 0.77568112 0.49000278
0.26686230 0.49028699 0.28077880
0.16626479 0.53569515 0.24153950
0.35829246 0.53950369 0.35682002
0.44701044 0.47457939 0.35674378
0.37265625 0.42233109 0.48136294
0.60824447 0.57492560 0.44261486
0.64491053 0.72524496 0.44519786
0.63811790 0.42212250 0.43868425
0.57323505 0.32073085 0.36831696
0.56805437 0.36661363 0.56329784
0.27945194 0.52323829 0.18291160
0.30684766 0.51061044 0.35168782
0.19071842 0.56165537 0.14726604
0.13091097 0.59676932 0.26857076
0.60515366 0.58314556 0.33299051
0.62751658 0.50000070 0.46647675
0.64056589 0.71443669 0.33476757
0.69253952 0.76659529 0.46086109
0.39286033 0.47649078 0.39858391
0.34354166 0.46016472 0.56671752
0.46775479 0.55506697 0.36103137
0.59276866 0.36983370 0.45652688
0.60324379 0.38532943 0.64972450
0.60816135 0.25787044 0.33073137
0.20134184 0.49865451 0.38097624
0.22081997 0.57812645 0.34666938
0.25397960 0.54349307 0.15213386
0.25975114 0.37406900 0.33951743
0.29661682 0.37802752 0.24700477
0.23812433 0.38001091 0.22903587
0.10820381 0.46226947 0.17376619
0.11917028 0.43831231 0.28602244
0.15711047 0.41620998 0.20020048
0.17221089 0.58471766 0.10406526
0.10252269 0.58446376 0.29462216
0.37470310 0.55946622 0.26703499
0.35720899 0.59830769 0.41785382
0.47152451 0.42302820 0.40988857
0.44959700 0.45722864 0.26023730
0.34124891 0.37324193 0.44095378
0.41217965 0.38812604 0.52042846
0.31193257 0.47667728 0.55566384
0.35955086 0.49060823 0.61062459
0.49213690 0.56937379 0.31757524
0.47350381 0.57704012 0.42111180
0.64315355 0.64007107 0.56307176
0.68147688 0.61992209 0.47763498
0.61772500 0.62524071 0.31081457
0.55130914 0.57129043 0.56535387
0.53080382 0.54325064 0.46140792
0.53661623 0.63063966 0.48095314
0.59655403 0.82609723 0.46056073
0.59936774 0.78120289 0.56295089
0.56526007 0.75155128 0.47480835
0.64862528 0.75180373 0.29679421
0.69287289 0.80162782 0.50553469
0.64960558 0.41708579 0.34183838
0.67725738 0.40181440 0.49340941
0.53144778 0.28875865 0.40109490
0.56503103 0.36352036 0.28878767
0.53080605 0.41603273 0.56970698
0.55088322 0.29708339 0.57497518
0.60983285 0.43389548 0.66512414
0.63030544 0.35628582 0.66334494
0.63278741 0.26908928 0.28658909
0.61769208 0.22018110 0.37203016
position of ions in cartesian coordinates (Angst):
6.38864850 10.54582640 4.83778485
7.94709990 7.94215740 4.10585910
4.04142540 9.12029060 3.35736690
19.42425810 12.77432540 7.35071940
16.55287740 11.62705900 7.39969590
17.91996600 15.51362240 7.35004170
8.00586900 9.80573980 4.21168200
4.98794370 10.71390300 3.62309250
10.74877380 10.79007380 5.35230030
13.41031320 9.49158780 5.35115670
11.17968750 8.44662180 7.22044410
18.24733410 11.49851200 6.63922290
19.34731590 14.50489920 6.67796790
19.14353700 8.44245000 6.58026375
17.19705150 6.41461700 5.52475440
17.04163110 7.33227260 8.44946760
8.38355820 10.46476580 2.74367400
9.20542980 10.21220880 5.27531730
5.72155260 11.23310740 2.20899060
3.92732910 11.93538640 4.02856140
18.15460980 11.66291120 4.99485765
18.82549740 10.00001400 6.99715125
19.21697670 14.28873380 5.02151355
20.77618560 15.33190580 6.91291635
11.78580990 9.52981560 5.97875865
10.30624980 9.20329440 8.50076280
14.03264370 11.10133940 5.41547055
17.78305980 7.39667400 6.84790320
18.09731370 7.70658860 9.74586750
18.24484050 5.15740880 4.96097055
6.04025520 9.97309020 5.71464360
6.62459910 11.56252900 5.20004070
7.61938800 10.86986140 2.28200790
7.79253420 7.48138000 5.09276145
8.89850460 7.56055040 3.70507155
7.14372990 7.60021820 3.43553805
3.24611430 9.24538940 2.60649285
3.57510840 8.76624620 4.29033660
4.71331410 8.32419960 3.00300720
5.16632670 11.69435320 1.56097890
3.07568070 11.68927520 4.41933240
11.24109300 11.18932440 4.00552485
10.71626970 11.96615380 6.26780730
14.14573530 8.46056400 6.14832855
13.48791000 9.14457280 3.90355950
10.23746730 7.46483860 6.61430670
12.36538950 7.76252080 7.80642690
9.35797710 9.53354560 8.33495760
10.78652580 9.81216460 9.15936885
14.76410700 11.38747580 4.76362860
14.20511430 11.54080240 6.31667700
19.29460650 12.80142140 8.44607640
20.44430640 12.39844180 7.16452470
18.53175000 12.50481420 4.66221855
16.53927420 11.42580860 8.48030805
15.92411460 10.86501280 6.92111880
16.09848690 12.61279320 7.21429710
17.89662090 16.52194460 6.90841095
17.98103220 15.62405780 8.44426335
16.95780210 15.03102560 7.12212525
19.45875840 15.03607460 4.45191315
20.78618670 16.03255640 7.58302035
19.48816740 8.34171580 5.12757570
20.31772140 8.03628800 7.40114115
15.94343340 5.77517300 6.01642350
16.95093090 7.27040720 4.33181505
15.92418150 8.32065460 8.54560470
16.52649660 5.94166780 8.62462770
18.29498550 8.67790960 9.97686210
18.90916320 7.12571640 9.95017410
18.98362230 5.38178560 4.29883635
18.53076240 4.40362200 5.58045240
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 2384
Maximum index for augmentation-charges 1419 (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) : 0.1450556E+04 (-0.4421399E+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 = 14627.82241204
-Hartree energ DENC = -20144.36569265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10347452
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01283791
eigenvalues EBANDS = -1102.86660879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.55637521 eV
energy without entropy = 1450.54353730 energy(sigma->0) = 1450.55209591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218034E+04 (-0.1142907E+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 = 14627.82241204
-Hartree energ DENC = -20144.36569265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10347452
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06023314
eigenvalues EBANDS = -2320.94814943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.52222980 eV
energy without entropy = 232.46199667 energy(sigma->0) = 232.50215209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5936332E+03 (-0.5904082E+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 = 14627.82241204
-Hartree energ DENC = -20144.36569265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10347452
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02261966
eigenvalues EBANDS = -2914.54369310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.11092734 eV
energy without entropy = -361.13354700 energy(sigma->0) = -361.11846723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7207236E+02 (-0.7182831E+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 = 14627.82241204
-Hartree energ DENC = -20144.36569265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10347452
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03889124
eigenvalues EBANDS = -2986.63231994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.18328261 eV
energy without entropy = -433.22217384 energy(sigma->0) = -433.19624635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1647014E+01 (-0.1644200E+01)
number of electron 184.0000111 magnetization
augmentation part 8.2823648 magnetization
Broyden mixing:
rms(total) = 0.42635E+01 rms(broyden)= 0.42610E+01
rms(prec ) = 0.44231E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20144.36569265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.10347452
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03927949
eigenvalues EBANDS = -2988.27972213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.83029654 eV
energy without entropy = -434.86957604 energy(sigma->0) = -434.84338971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4586170E+02 (-0.1471739E+02)
number of electron 184.0000095 magnetization
augmentation part 6.3921271 magnetization
Broyden mixing:
rms(total) = 0.20810E+01 rms(broyden)= 0.20802E+01
rms(prec ) = 0.21193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
1.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20572.68983696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.36675825
PAW double counting = 10135.32544249 -9989.83476342
entropy T*S EENTRO = 0.04550912
eigenvalues EBANDS = -2534.24581927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.96859214 eV
energy without entropy = -389.01410126 energy(sigma->0) = -388.98376185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3455978E+01 (-0.1342264E+01)
number of electron 184.0000095 magnetization
augmentation part 6.1002506 magnetization
Broyden mixing:
rms(total) = 0.10396E+01 rms(broyden)= 0.10394E+01
rms(prec ) = 0.10648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
1.2891 1.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20715.98059026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.57486027
PAW double counting = 15052.66785459 -14907.90697318
entropy T*S EENTRO = 0.02728590
eigenvalues EBANDS = -2394.95916924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51261428 eV
energy without entropy = -385.53990018 energy(sigma->0) = -385.52170958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1461117E+01 (-0.2154881E+00)
number of electron 184.0000096 magnetization
augmentation part 6.1965015 magnetization
Broyden mixing:
rms(total) = 0.43129E+00 rms(broyden)= 0.43122E+00
rms(prec ) = 0.45035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.2691 1.0741 1.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20789.65279757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.54673213
PAW double counting = 17281.64063693 -17137.09182311
entropy T*S EENTRO = 0.03763836
eigenvalues EBANDS = -2323.59600148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.05149709 eV
energy without entropy = -384.08913545 energy(sigma->0) = -384.06404321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5447581E+00 (-0.1276551E+00)
number of electron 184.0000096 magnetization
augmentation part 6.1683073 magnetization
Broyden mixing:
rms(total) = 0.12910E+00 rms(broyden)= 0.12896E+00
rms(prec ) = 0.14861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3259
2.2837 1.1285 0.9457 0.9457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20872.31611334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.70131691
PAW double counting = 18965.28665902 -18821.04668035
entropy T*S EENTRO = 0.02717205
eigenvalues EBANDS = -2244.22321096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50673903 eV
energy without entropy = -383.53391108 energy(sigma->0) = -383.51579638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5503019E-01 (-0.4581204E-01)
number of electron 184.0000096 magnetization
augmentation part 6.1596730 magnetization
Broyden mixing:
rms(total) = 0.98320E-01 rms(broyden)= 0.98140E-01
rms(prec ) = 0.11500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2034
2.3114 1.1367 0.9797 0.7947 0.7947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20890.07370198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14785112
PAW double counting = 19025.38218694 -18881.11008590
entropy T*S EENTRO = 0.03010259
eigenvalues EBANDS = -2226.89217925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45170884 eV
energy without entropy = -383.48181143 energy(sigma->0) = -383.46174304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3944571E-01 (-0.9563749E-02)
number of electron 184.0000096 magnetization
augmentation part 6.1565030 magnetization
Broyden mixing:
rms(total) = 0.69243E-01 rms(broyden)= 0.69160E-01
rms(prec ) = 0.86128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2192
2.2331 1.4480 1.1135 1.1135 0.8398 0.5676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20899.57845005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36348055
PAW double counting = 19056.75957036 -18912.46382717
entropy T*S EENTRO = 0.04123746
eigenvalues EBANDS = -2217.59839191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41226313 eV
energy without entropy = -383.45350059 energy(sigma->0) = -383.42600895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1157302E-01 (-0.8451139E-02)
number of electron 184.0000096 magnetization
augmentation part 6.1582217 magnetization
Broyden mixing:
rms(total) = 0.94074E-01 rms(broyden)= 0.93872E-01
rms(prec ) = 0.10679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1497
2.0201 2.0201 1.0717 1.0717 0.7322 0.7322 0.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20917.66707122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64478952
PAW double counting = 19043.44146822 -18899.08109751
entropy T*S EENTRO = 0.04167139
eigenvalues EBANDS = -2199.84456814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40069012 eV
energy without entropy = -383.44236151 energy(sigma->0) = -383.41458058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1897049E-01 (-0.1413410E-01)
number of electron 184.0000096 magnetization
augmentation part 6.1545498 magnetization
Broyden mixing:
rms(total) = 0.61724E-01 rms(broyden)= 0.61438E-01
rms(prec ) = 0.74329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
2.2342 2.2342 1.0724 1.0724 0.8556 0.8556 0.4372 0.4372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20925.46511262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78027988
PAW double counting = 19032.58866344 -18888.21037960
entropy T*S EENTRO = 0.04310522
eigenvalues EBANDS = -2192.18239358
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38171963 eV
energy without entropy = -383.42482485 energy(sigma->0) = -383.39608804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1129318E-01 (-0.6780446E-02)
number of electron 184.0000096 magnetization
augmentation part 6.1519664 magnetization
Broyden mixing:
rms(total) = 0.33208E-01 rms(broyden)= 0.33001E-01
rms(prec ) = 0.43229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2406
2.6994 2.6994 1.1158 1.1158 0.9501 0.8817 0.8817 0.4108 0.4108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20938.69677893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99582703
PAW double counting = 19025.50919422 -18881.10394027
entropy T*S EENTRO = 0.04125298
eigenvalues EBANDS = -2179.18009911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37042645 eV
energy without entropy = -383.41167943 energy(sigma->0) = -383.38417744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1370826E-02 (-0.1238432E-02)
number of electron 184.0000096 magnetization
augmentation part 6.1505999 magnetization
Broyden mixing:
rms(total) = 0.24169E-01 rms(broyden)= 0.24151E-01
rms(prec ) = 0.30545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2506
3.2252 2.5079 1.1334 1.1334 1.1152 0.9430 0.9430 0.6734 0.4159 0.4159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20956.36304621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23947388
PAW double counting = 19002.95296087 -18858.51468115
entropy T*S EENTRO = 0.04096784
eigenvalues EBANDS = -2161.78884850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36905563 eV
energy without entropy = -383.41002347 energy(sigma->0) = -383.38271157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6963114E-02 (-0.7466677E-03)
number of electron 184.0000096 magnetization
augmentation part 6.1496438 magnetization
Broyden mixing:
rms(total) = 0.24711E-01 rms(broyden)= 0.24685E-01
rms(prec ) = 0.29192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2307
3.4899 2.4890 1.1642 1.1642 1.0804 0.9330 0.9330 0.7183 0.7183 0.4239
0.4239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20964.71773786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32157197
PAW double counting = 18988.34280413 -18843.89938797
entropy T*S EENTRO = 0.04138571
eigenvalues EBANDS = -2153.52877236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37601874 eV
energy without entropy = -383.41740445 energy(sigma->0) = -383.38981398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6528147E-02 (-0.3065261E-03)
number of electron 184.0000096 magnetization
augmentation part 6.1485254 magnetization
Broyden mixing:
rms(total) = 0.18473E-01 rms(broyden)= 0.18381E-01
rms(prec ) = 0.22296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3076
4.0796 2.4712 1.8006 0.9896 0.9896 1.1178 1.1178 0.8742 0.8742 0.4233
0.4233 0.5294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20970.06108495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35863150
PAW double counting = 18977.75608007 -18833.30893784
entropy T*S EENTRO = 0.04066482
eigenvalues EBANDS = -2148.23201813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38254689 eV
energy without entropy = -383.42321171 energy(sigma->0) = -383.39610183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1122596E-01 (-0.4723966E-03)
number of electron 184.0000096 magnetization
augmentation part 6.1485603 magnetization
Broyden mixing:
rms(total) = 0.13454E-01 rms(broyden)= 0.13407E-01
rms(prec ) = 0.15383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3380
4.5369 2.4777 2.2910 0.9922 0.9922 1.1051 1.1051 1.0560 0.7412 0.7412
0.4223 0.4223 0.5105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20977.64828161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40018063
PAW double counting = 18968.46521957 -18824.01596442
entropy T*S EENTRO = 0.04057282
eigenvalues EBANDS = -2140.69961746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39377284 eV
energy without entropy = -383.43434566 energy(sigma->0) = -383.40729711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6528051E-02 (-0.1074593E-03)
number of electron 184.0000096 magnetization
augmentation part 6.1488452 magnetization
Broyden mixing:
rms(total) = 0.71391E-02 rms(broyden)= 0.71303E-02
rms(prec ) = 0.84057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4046
5.0800 2.4960 2.4960 1.0878 1.0878 1.2343 1.1739 1.1739 0.8882 0.8882
0.4228 0.4228 0.6185 0.5947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20980.65712535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40992194
PAW double counting = 18967.42989177 -18822.98113593
entropy T*S EENTRO = 0.04047430
eigenvalues EBANDS = -2137.70644527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40030089 eV
energy without entropy = -383.44077520 energy(sigma->0) = -383.41379233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8583790E-02 (-0.9291605E-04)
number of electron 184.0000096 magnetization
augmentation part 6.1485375 magnetization
Broyden mixing:
rms(total) = 0.70290E-02 rms(broyden)= 0.70198E-02
rms(prec ) = 0.80417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
6.0638 2.9865 2.4246 1.3459 1.2348 1.2348 0.9957 0.9957 0.8932 0.8932
0.7778 0.7778 0.4225 0.4225 0.5229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20982.98328895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41009214
PAW double counting = 18973.14720307 -18828.69910813
entropy T*S EENTRO = 0.04048467
eigenvalues EBANDS = -2135.38838511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40888468 eV
energy without entropy = -383.44936935 energy(sigma->0) = -383.42237957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3855032E-02 (-0.2659827E-04)
number of electron 184.0000096 magnetization
augmentation part 6.1484615 magnetization
Broyden mixing:
rms(total) = 0.31878E-02 rms(broyden)= 0.31784E-02
rms(prec ) = 0.37447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
6.4899 2.9875 2.4327 1.3029 1.2225 1.2225 1.0629 1.0629 1.0184 1.0184
0.8678 0.8678 0.4225 0.4225 0.6601 0.5375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20984.26105166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40839280
PAW double counting = 18974.39112484 -18829.94206135
entropy T*S EENTRO = 0.04031771
eigenvalues EBANDS = -2134.11357969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41273971 eV
energy without entropy = -383.45305742 energy(sigma->0) = -383.42617895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2641676E-02 (-0.1764784E-04)
number of electron 184.0000096 magnetization
augmentation part 6.1488117 magnetization
Broyden mixing:
rms(total) = 0.18901E-02 rms(broyden)= 0.18857E-02
rms(prec ) = 0.23944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
6.9468 3.1485 2.4210 1.5673 1.3099 1.3099 1.0861 1.0861 1.0171 1.0171
0.8217 0.8217 0.7802 0.7802 0.4225 0.4225 0.5316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20984.68014499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40553998
PAW double counting = 18975.52135585 -18831.07075728
entropy T*S EENTRO = 0.04025125
eigenvalues EBANDS = -2133.69574383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41538139 eV
energy without entropy = -383.45563264 energy(sigma->0) = -383.42879847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2776343E-02 (-0.9968212E-05)
number of electron 184.0000096 magnetization
augmentation part 6.1486426 magnetization
Broyden mixing:
rms(total) = 0.11285E-02 rms(broyden)= 0.11279E-02
rms(prec ) = 0.15059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5791
7.5408 3.5840 2.4164 2.4164 1.2638 1.2638 1.1166 1.1166 1.0558 1.0558
0.8716 0.8716 0.9149 0.7796 0.7796 0.4225 0.4225 0.5316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20984.98321034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40169474
PAW double counting = 18978.71051878 -18834.25994991
entropy T*S EENTRO = 0.04018386
eigenvalues EBANDS = -2133.39151250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41815773 eV
energy without entropy = -383.45834159 energy(sigma->0) = -383.43155235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2157619E-02 (-0.1198519E-04)
number of electron 184.0000096 magnetization
augmentation part 6.1485071 magnetization
Broyden mixing:
rms(total) = 0.12020E-02 rms(broyden)= 0.12003E-02
rms(prec ) = 0.14000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6389
7.8768 4.4301 2.5262 2.5262 1.4282 1.4282 1.0362 1.0362 1.1967 1.0010
1.0010 0.9052 0.9052 0.8573 0.8573 0.7498 0.4225 0.4225 0.5322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20985.16735614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39698119
PAW double counting = 18980.17206080 -18835.72117461
entropy T*S EENTRO = 0.04011129
eigenvalues EBANDS = -2133.20505552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42031535 eV
energy without entropy = -383.46042665 energy(sigma->0) = -383.43368578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1013498E-02 (-0.5050236E-05)
number of electron 184.0000096 magnetization
augmentation part 6.1484527 magnetization
Broyden mixing:
rms(total) = 0.81046E-03 rms(broyden)= 0.81016E-03
rms(prec ) = 0.91669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6751
8.1211 4.8380 2.6328 2.6328 1.6227 1.6227 1.0695 1.0695 0.9959 0.9959
1.0933 1.0933 1.0951 0.8602 0.8602 0.7613 0.7613 0.4225 0.4225 0.5321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20985.22827549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39514571
PAW double counting = 18980.25062382 -18835.79999986
entropy T*S EENTRO = 0.04007993
eigenvalues EBANDS = -2133.14302060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42132885 eV
energy without entropy = -383.46140879 energy(sigma->0) = -383.43468883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3587710E-03 (-0.1274846E-05)
number of electron 184.0000096 magnetization
augmentation part 6.1484666 magnetization
Broyden mixing:
rms(total) = 0.34026E-03 rms(broyden)= 0.33781E-03
rms(prec ) = 0.40823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6951
8.2525 5.1953 2.6128 2.6128 1.8201 1.8201 1.0465 1.0465 1.2098 1.2098
1.2204 1.0004 1.0004 0.8644 0.8644 0.4225 0.4225 0.8214 0.8214 0.7998
0.5321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20985.25964958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39470761
PAW double counting = 18979.13603679 -18834.68543483
entropy T*S EENTRO = 0.04005571
eigenvalues EBANDS = -2133.11152096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42168762 eV
energy without entropy = -383.46174334 energy(sigma->0) = -383.43503953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1646439E-03 (-0.6117301E-06)
number of electron 184.0000096 magnetization
augmentation part 6.1484866 magnetization
Broyden mixing:
rms(total) = 0.30090E-03 rms(broyden)= 0.30058E-03
rms(prec ) = 0.34526E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7175
8.4702 5.4407 2.7845 2.6153 2.0212 2.0212 1.0585 1.0585 1.2498 1.2498
1.2612 1.0118 1.0118 0.4225 0.4225 0.8678 0.8678 0.9252 0.9252 0.7833
0.7833 0.5321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20985.28679033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39467702
PAW double counting = 18978.78909558 -18834.33861371
entropy T*S EENTRO = 0.04003054
eigenvalues EBANDS = -2133.08436899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42185227 eV
energy without entropy = -383.46188281 energy(sigma->0) = -383.43519578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9225760E-04 (-0.3098328E-06)
number of electron 184.0000096 magnetization
augmentation part 6.1484933 magnetization
Broyden mixing:
rms(total) = 0.15238E-03 rms(broyden)= 0.15207E-03
rms(prec ) = 0.18921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7551
8.6512 5.7953 3.2609 2.4801 2.1673 2.1673 1.0640 1.0640 1.3340 1.3340
1.2299 1.2299 1.0079 1.0079 0.4225 0.4225 0.8717 0.8717 0.9404 0.9404
0.7866 0.7866 0.5321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20985.30559317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39479437
PAW double counting = 18978.57193824 -18834.12149492
entropy T*S EENTRO = 0.04001614
eigenvalues EBANDS = -2133.06572283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42194452 eV
energy without entropy = -383.46196067 energy(sigma->0) = -383.43528324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6358811E-04 (-0.3579433E-06)
number of electron 184.0000096 magnetization
augmentation part 6.1484735 magnetization
Broyden mixing:
rms(total) = 0.17285E-03 rms(broyden)= 0.17275E-03
rms(prec ) = 0.18846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7483
8.7368 6.0502 3.4646 2.4285 2.4285 1.5641 1.5641 1.5090 1.2912 1.2912
1.0676 1.0676 1.0186 1.0186 0.4225 0.4225 0.8714 0.8714 0.9605 0.9605
0.8284 0.7951 0.7951 0.5321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20985.32081190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39499297
PAW double counting = 18978.59329411 -18834.14288520
entropy T*S EENTRO = 0.04000194
eigenvalues EBANDS = -2133.05071766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42200811 eV
energy without entropy = -383.46201006 energy(sigma->0) = -383.43534209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1581833E-04 (-0.1131933E-06)
number of electron 184.0000096 magnetization
augmentation part 6.1484709 magnetization
Broyden mixing:
rms(total) = 0.14203E-03 rms(broyden)= 0.14190E-03
rms(prec ) = 0.15408E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7751
8.7967 6.2513 3.7590 2.5590 2.5590 2.0944 1.5152 1.5152 1.4184 1.0842
1.0842 0.4225 0.4225 1.0145 1.0145 1.0453 1.0453 1.1066 0.8701 0.8701
0.9644 0.8462 0.7932 0.7932 0.5321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20985.32306018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39496806
PAW double counting = 18978.64222978 -18834.19182486
entropy T*S EENTRO = 0.03999747
eigenvalues EBANDS = -2133.04845184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42202393 eV
energy without entropy = -383.46202140 energy(sigma->0) = -383.43535642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1770115E-04 (-0.1030931E-06)
number of electron 184.0000096 magnetization
augmentation part 6.1484755 magnetization
Broyden mixing:
rms(total) = 0.71504E-04 rms(broyden)= 0.71429E-04
rms(prec ) = 0.80711E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8011
8.8703 6.6809 4.3526 2.6117 2.6117 1.9659 1.6238 1.6238 1.2040 1.2040
1.0872 1.0872 1.2748 1.2748 1.0176 1.0176 0.4225 0.4225 0.8681 0.8681
0.5321 0.8936 0.8936 0.7970 0.7970 0.8275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20985.32621971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39494774
PAW double counting = 18978.71903491 -18834.26859725
entropy T*S EENTRO = 0.03998907
eigenvalues EBANDS = -2133.04531402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42204163 eV
energy without entropy = -383.46203070 energy(sigma->0) = -383.43537132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7216453E-05 (-0.4910335E-07)
number of electron 184.0000096 magnetization
augmentation part 6.1484755 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14627.82241204
-Hartree energ DENC = -20985.32838683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39493308
PAW double counting = 18978.70277260 -18834.25232902
entropy T*S EENTRO = 0.03998431
eigenvalues EBANDS = -2133.04314062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42204885 eV
energy without entropy = -383.46203316 energy(sigma->0) = -383.43537695
--------------------------------------------------------------------------------------------------------
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 -57.5601 2 -57.3921 3 -57.9506 4 -57.6600 5 -57.5547
6 -58.0369 7 -93.0335 8 -93.5000 9 -92.9895 10 -92.7271
11 -92.7157 12 -93.1899 13 -93.5949 14 -93.1623 15 -92.7830
16 -92.8807 17 -79.3387 18 -79.6668 19 -80.4091 20 -80.2245
21 -79.5669 22 -79.8568 23 -80.5225 24 -80.3065 25 -71.9121
26 -72.1609 27 -72.1633 28 -71.9421 29 -72.4176 30 -72.2311
31 -41.6772 32 -41.5826 33 -43.3846 34 -41.1899 35 -41.1455
36 -41.2504 37 -41.7486 38 -41.7846 39 -41.7185 40 -44.7352
41 -44.6731 42 -39.6909 43 -39.6824 44 -39.6904 45 -39.7085
46 -39.6728 47 -39.7626 48 -42.8613 49 -42.8852 50 -42.8098
51 -42.9043 52 -41.8002 53 -41.7171 54 -43.5919 55 -41.4191
56 -41.3796 57 -41.5208 58 -41.8306 59 -41.8600 60 -41.8078
61 -44.8429 62 -44.7433 63 -39.9258 64 -39.8953 65 -39.8119
66 -39.8045 67 -39.7805 68 -39.8561 69 -43.1153 70 -43.1093
71 -42.9613 72 -42.9861
E-fermi : -5.1259 XC(G=0): -1.0277 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0817 2.00000
2 -24.9859 2.00000
3 -24.5287 2.00000
4 -24.4297 2.00000
5 -24.2121 2.00000
6 -24.0276 2.00000
7 -23.7025 2.00000
8 -23.4955 2.00000
9 -20.6160 2.00000
10 -20.4772 2.00000
11 -20.3693 2.00000
12 -20.2746 2.00000
13 -19.5721 2.00000
14 -19.4860 2.00000
15 -17.3268 2.00000
16 -17.2094 2.00000
17 -16.8478 2.00000
18 -16.6770 2.00000
19 -16.4437 2.00000
20 -16.2487 2.00000
21 -13.7448 2.00000
22 -13.5700 2.00000
23 -13.4011 2.00000
24 -13.1940 2.00000
25 -12.8121 2.00000
26 -12.7648 2.00000
27 -12.5805 2.00000
28 -12.4911 2.00000
29 -12.2855 2.00000
30 -12.0981 2.00000
31 -11.7516 2.00000
32 -11.5778 2.00000
33 -11.5073 2.00000
34 -11.3759 2.00000
35 -11.2854 2.00000
36 -11.2047 2.00000
37 -10.6119 2.00000
38 -10.4824 2.00000
39 -10.2766 2.00000
40 -10.1535 2.00000
41 -10.0403 2.00000
42 -9.9039 2.00000
43 -9.8739 2.00000
44 -9.7667 2.00000
45 -9.6796 2.00000
46 -9.6584 2.00000
47 -9.5346 2.00000
48 -9.5147 2.00000
49 -9.4240 2.00000
50 -9.3798 2.00000
51 -9.3104 2.00000
52 -9.2621 2.00000
53 -9.1563 2.00000
54 -9.0831 2.00000
55 -9.0481 2.00000
56 -8.8945 2.00000
57 -8.8427 2.00000
58 -8.6916 2.00000
59 -8.6758 2.00000
60 -8.5981 2.00000
61 -8.4718 2.00000
62 -8.4295 2.00000
63 -8.2317 2.00000
64 -8.1534 2.00000
65 -8.1361 2.00000
66 -8.0413 2.00000
67 -7.9379 2.00000
68 -7.8922 2.00000
69 -7.8785 2.00000
70 -7.7667 2.00000
71 -7.5549 2.00000
72 -7.4578 2.00000
73 -7.4357 2.00000
74 -7.3258 2.00000
75 -7.2304 2.00000
76 -7.1112 2.00000
77 -7.0294 2.00000
78 -7.0051 2.00000
79 -6.9010 2.00000
80 -6.8131 2.00000
81 -6.8020 2.00000
82 -6.7394 2.00000
83 -6.6967 2.00000
84 -6.5282 2.00000
85 -6.1297 2.00000
86 -6.0846 2.00000
87 -5.9118 2.00000
88 -5.8375 2.00001
89 -5.5601 2.00886
90 -5.3388 2.06113
91 -5.3001 2.01199
92 -5.2654 1.91801
93 -0.8426 -0.00000
94 -0.7469 -0.00000
95 -0.4108 -0.00000
96 -0.2902 -0.00000
97 -0.1925 -0.00000
98 -0.1167 -0.00000
99 -0.0337 -0.00000
100 0.0020 -0.00000
101 0.1651 -0.00000
102 0.2388 0.00000
103 0.2870 0.00000
104 0.3616 0.00000
105 0.3902 0.00000
106 0.4053 0.00000
107 0.5109 0.00000
108 0.5323 0.00000
109 0.5730 0.00000
110 0.6358 0.00000
111 0.6521 0.00000
112 0.6701 0.00000
113 0.6852 0.00000
114 0.7154 0.00000
115 0.7618 0.00000
116 0.7861 0.00000
117 0.8132 0.00000
118 0.8258 0.00000
119 0.8397 0.00000
120 0.8692 0.00000
121 0.9098 0.00000
122 0.9201 0.00000
123 0.9479 0.00000
124 1.0607 0.00000
125 1.0774 0.00000
126 1.0835 0.00000
127 1.1000 0.00000
128 1.1220 0.00000
129 1.1695 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
10.178 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.005 8.444 -0.003 0.005 -18.658 0.005 -0.009
-0.010 -0.014 -0.003 8.439 -0.002 0.005 -18.649 0.003
0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.636
total augmentation occupancy for first ion, spin component: 1
7.246 -3.069 0.100 0.202 -0.036 0.015 0.031 -0.006
-3.069 1.328 -0.075 -0.159 0.036 -0.008 -0.017 0.004
0.100 -0.075 1.591 -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
-0.036 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 4960.94682 4142.58942 5524.27334 664.72334 -459.42973 1329.72111
Hartree 6933.02685 6277.58761 7774.70985 565.51382 -386.75312 1278.50248
E(xc) -723.96038 -724.30079 -724.10358 0.26830 -0.29937 -0.04230
Local -13884.84031-12409.83764-15266.69363 -1222.51802 824.42359 -2610.24761
n-local -65.33573 -62.75365 -64.25407 -0.17433 -0.26687 -1.50420
augment 10.92858 10.20090 10.04805 -0.35730 1.46365 -0.02235
Kinetic 2746.96641 2743.17815 2722.76166 -6.80154 21.07953 4.64470
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5050033 -10.5732671 -10.4956417 0.6542712 0.2176763 1.0518361
in kB -1.6920779 -1.8822499 -1.8684310 0.1164732 0.0387507 0.1872475
external PRESSURE = -1.8142529 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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0.584E+02 0.183E+03 0.279E+02 -.580E+02 -.180E+03 -.277E+02 -.323E+00 -.305E+01 -.267E+00 0.796E-04 0.264E-04 0.584E-04
0.155E+03 0.112E+03 0.249E+02 -.153E+03 -.109E+03 -.246E+02 -.166E+01 -.258E+01 -.251E+00 0.703E-04 0.313E-04 0.276E-04
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0.658E+02 -.650E+02 -.100E+03 -.629E+02 0.645E+02 0.991E+02 -.291E+01 0.466E+00 0.115E+01 -.681E-04 -.145E-05 0.666E-04
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0.228E+02 -.123E+03 0.762E+02 -.375E+02 0.124E+03 -.819E+02 0.148E+02 -.866E+00 0.569E+01 -.362E-03 -.516E-04 0.103E-04
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0.314E+01 0.677E+02 0.277E+02 0.115E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.183E-06 0.259E-04 0.114E-04
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0.866E+02 -.192E+02 -.263E+02 -.933E+02 0.214E+02 0.252E+02 0.673E+01 -.224E+01 0.113E+01 0.132E-03 -.315E-04 0.284E-05
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0.398E+01 -.546E+02 -.593E+02 -.297E+01 0.578E+02 0.657E+02 -.116E+01 -.319E+01 -.636E+01 -.513E-04 -.351E-04 -.315E-04
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-.377E+02 -.628E+02 0.754E+02 0.407E+02 0.696E+02 -.784E+02 -.303E+01 -.683E+01 0.292E+01 -.216E-04 -.444E-04 0.494E-05
0.131E+02 -.496E+01 -.829E+02 -.131E+02 0.400E+01 0.882E+02 0.129E+00 0.102E+01 -.529E+01 -.134E-04 -.786E-05 0.408E-04
0.359E+02 0.254E+02 0.255E+01 -.390E+02 -.292E+02 -.490E+01 0.312E+01 0.382E+01 0.238E+01 -.356E-04 0.404E-05 0.990E-05
0.391E+02 -.673E+02 -.106E+02 -.413E+02 0.720E+02 0.980E+01 0.221E+01 -.476E+01 0.882E+00 -.167E-04 -.478E-05 0.100E-04
0.107E+02 -.823E+02 0.140E+02 -.109E+02 0.872E+02 -.161E+02 0.173E+00 -.493E+01 0.214E+01 -.442E-05 -.791E-04 0.263E-04
0.378E+01 -.359E+02 -.736E+02 -.355E+01 0.364E+02 0.789E+02 -.226E+00 -.558E+00 -.532E+01 -.831E-05 -.351E-04 -.742E-05
0.616E+02 -.156E+02 -.385E+00 -.663E+02 0.133E+02 -.721E+00 0.475E+01 0.232E+01 0.111E+01 0.284E-04 -.173E-04 0.158E-04
-.361E+02 -.891E+02 0.870E+02 0.382E+02 0.954E+02 -.920E+02 -.206E+01 -.627E+01 0.505E+01 -.127E-04 -.690E-04 0.654E-05
-.377E+02 -.904E+02 -.711E+02 0.380E+02 0.964E+02 0.767E+02 -.334E+00 -.604E+01 -.568E+01 -.140E-04 -.744E-04 -.235E-04
-.475E+02 0.152E+02 0.515E+02 0.482E+02 -.154E+02 -.545E+02 -.716E+00 0.160E+00 0.298E+01 0.438E-04 0.789E-04 -.234E-05
-.722E+02 0.258E+02 -.192E+02 0.747E+02 -.266E+02 0.210E+02 -.245E+01 0.845E+00 -.171E+01 0.326E-04 0.269E-04 0.617E-04
0.365E+02 0.452E+02 0.292E+00 -.392E+02 -.465E+02 0.696E+00 0.263E+01 0.134E+01 -.975E+00 -.118E-03 0.295E-04 0.650E-04
0.601E+01 0.216E+01 0.532E+02 -.656E+01 -.358E+00 -.557E+02 0.543E+00 -.178E+01 0.250E+01 -.664E-04 0.101E-03 -.287E-04
0.351E+02 -.178E+01 -.292E+02 -.374E+02 0.376E+01 0.294E+02 0.232E+01 -.200E+01 -.187E+00 -.172E-04 0.145E-04 0.614E-04
0.176E+02 0.580E+02 -.254E+02 -.186E+02 -.608E+02 0.257E+02 0.110E+01 0.286E+01 -.377E+00 -.181E-04 0.215E-04 0.788E-04
-.293E+02 -.575E+02 -.560E+02 0.306E+02 0.644E+02 0.577E+02 -.133E+01 -.685E+01 -.171E+01 -.747E-05 -.242E-04 0.379E-04
-.764E+02 0.573E+02 -.455E+02 0.820E+02 -.614E+02 0.470E+02 -.566E+01 0.411E+01 -.152E+01 -.223E-04 0.326E-04 0.392E-04
-.708E+02 0.118E+02 0.649E+02 0.760E+02 -.102E+02 -.697E+02 -.515E+01 -.155E+01 0.477E+01 0.223E-03 0.104E-03 -.172E-03
-.356E+02 0.836E+02 -.330E+02 0.375E+02 -.890E+02 0.374E+02 -.195E+01 0.539E+01 -.433E+01 0.820E-04 -.182E-03 0.220E-03
-----------------------------------------------------------------------------------------------
0.378E+02 -.577E+02 -.327E+02 -.192E-12 0.298E-12 -.213E-13 -.378E+02 0.577E+02 0.327E+02 0.189E-04 0.672E-03 0.346E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38865 10.54583 4.83778 -0.001669 -0.001421 0.000826
7.94710 7.94216 4.10586 -0.005172 -0.010289 0.003705
4.04143 9.12029 3.35737 -0.001044 -0.002293 -0.004095
19.42426 12.77433 7.35072 0.063233 0.005269 -0.003031
16.55288 11.62706 7.39970 -0.000975 -0.064866 0.042183
17.91997 15.51362 7.35004 0.002580 -0.000464 -0.002634
8.00587 9.80574 4.21168 0.028583 -0.006274 0.007234
4.98794 10.71390 3.62309 0.007341 0.014063 -0.002067
10.74877 10.79007 5.35230 0.030109 0.002551 0.002096
13.41031 9.49159 5.35116 -0.034670 0.068577 -0.055913
11.17969 8.44662 7.22044 -0.023388 0.019494 0.006835
18.24733 11.49851 6.63922 -0.010394 0.055184 0.064241
19.34732 14.50490 6.67797 0.018611 0.041399 0.008017
19.14354 8.44245 6.58026 -0.055940 -0.029754 -0.090839
17.19705 6.41462 5.52475 0.029661 -0.163317 -0.102889
17.04163 7.33227 8.44947 -0.219892 -0.079051 -0.377507
8.38356 10.46477 2.74367 -0.002419 -0.000256 -0.021565
9.20543 10.21221 5.27532 -0.069165 -0.008893 -0.010536
5.72155 11.23311 2.20899 -0.001843 -0.006168 0.007884
3.92733 11.93539 4.02856 0.001624 0.003314 0.003052
18.15461 11.66291 4.99486 -0.020078 -0.003273 0.019948
18.82550 10.00001 6.99715 0.048424 -0.033964 0.021294
19.21698 14.28873 5.02151 0.000640 -0.002984 -0.010730
20.77619 15.33191 6.91292 0.002581 0.023490 0.007592
11.78581 9.52982 5.97876 0.032705 -0.024993 -0.031762
10.30625 9.20329 8.50076 -0.016322 -0.010034 0.001701
14.03264 11.10134 5.41547 0.043344 0.097898 -0.071825
17.78306 7.39667 6.84790 0.042892 0.117439 0.270319
18.09731 7.70659 9.74587 0.284681 0.069640 0.202442
18.24484 5.15741 4.96097 -0.083516 0.089609 0.000284
6.04026 9.97309 5.71464 0.000551 0.005001 0.000283
6.62460 11.56253 5.20004 -0.002581 -0.003091 -0.004063
7.61939 10.86986 2.28201 0.005856 -0.005344 0.002851
7.79253 7.48138 5.09276 -0.005651 -0.004836 0.010886
8.89850 7.56055 3.70507 0.000852 0.001787 -0.003002
7.14373 7.60022 3.43554 -0.000990 0.002394 -0.001794
3.24611 9.24539 2.60649 0.000725 -0.000833 0.000682
3.57511 8.76625 4.29034 -0.000296 0.000801 -0.001295
4.71331 8.32420 3.00301 -0.002437 -0.008864 -0.001139
5.16633 11.69435 1.56098 -0.010253 0.005978 -0.004435
3.07568 11.68928 4.41933 -0.006676 -0.011684 0.006864
11.24109 11.18932 4.00552 -0.006214 0.001166 -0.012963
10.71627 11.96615 6.26781 -0.003772 0.014150 0.014127
14.14574 8.46056 6.14833 0.012817 -0.008370 0.001614
13.48791 9.14457 3.90356 -0.035314 -0.083396 -0.045017
10.23747 7.46484 6.61431 -0.018985 -0.027527 0.002899
12.36539 7.76252 7.80643 0.009381 -0.007590 0.006248
9.35798 9.53355 8.33496 0.010009 -0.004864 0.000698
10.78653 9.81216 9.15937 -0.001171 0.007426 0.004855
14.76411 11.38748 4.76363 -0.079562 -0.078714 -0.038824
14.20511 11.54080 6.31668 -0.139464 0.014956 -0.002233
19.29461 12.80142 8.44608 0.014484 0.004876 0.004564
20.44431 12.39844 7.16452 0.077240 0.025882 0.004441
18.53175 12.50481 4.66222 -0.012019 0.006070 -0.000965
16.53927 11.42581 8.48031 0.088896 0.068102 0.033862
15.92411 10.86501 6.92112 -0.008554 -0.037767 0.036355
16.09849 12.61279 7.21430 0.011753 -0.002561 0.038424
17.89662 16.52194 6.90841 0.004248 -0.000479 0.002836
17.98103 15.62406 8.44426 0.004120 0.003214 -0.003734
16.95780 15.03103 7.12213 -0.004401 -0.002344 0.000065
19.45876 15.03607 4.45191 0.000700 -0.000107 -0.004610
20.78619 16.03256 7.58302 0.001086 -0.010391 -0.015447
19.48817 8.34172 5.12758 0.007322 0.006145 0.023953
20.31772 8.03629 7.40114 0.028534 -0.006942 0.031480
15.94343 5.77517 6.01642 -0.005977 0.005128 0.013150
16.95093 7.27041 4.33182 -0.003168 0.021571 -0.017510
15.92418 8.32065 8.54560 0.040275 -0.028198 0.018621
16.52650 5.94167 8.62463 0.018817 0.025588 0.017684
18.29499 8.67791 9.97686 -0.034485 -0.021425 0.000368
18.90916 7.12572 9.95017 -0.063993 0.014800 -0.011277
18.98362 5.38179 4.29884 0.005950 -0.007072 -0.001673
18.53076 4.40362 5.58045 0.011825 -0.032268 0.007907
-----------------------------------------------------------------------------------
total drift: -0.018557 -0.005072 0.001640
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4220488482 eV
energy without entropy= -383.4620331581 energy(sigma->0) = -383.43537695
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.497 0.013 2.182
5 0.674 1.511 0.017 2.202
6 0.671 1.504 0.017 2.193
7 0.667 0.960 0.334 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.267 1.907
10 0.679 0.987 0.239 1.905
11 0.679 0.982 0.236 1.898
12 0.666 0.965 0.339 1.971
13 0.672 0.960 0.318 1.950
14 0.674 0.966 0.275 1.914
15 0.679 0.982 0.237 1.898
16 0.680 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 2.979 0.005 4.218
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.197 0.006 3.176
26 0.963 2.235 0.014 3.212
27 0.967 2.232 0.014 3.213
28 0.974 2.196 0.006 3.176
29 0.963 2.239 0.014 3.216
30 0.964 2.233 0.014 3.211
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 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 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 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.159 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 0.164
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 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
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 0.166
--------------------------------------------------
tot 33.11 55.80 3.04 91.95
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 684.041
User time (sec): 613.439
System time (sec): 70.603
Elapsed time (sec): 684.114
Maximum memory used (kb): 1304868.
Average memory used (kb): N/A
Minor page faults: 385243
Major page faults: 0
Voluntary context switches: 12300