./iterations/neb0_image09_iter14_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 01:10:19
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.224 0.525 0.340- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.276 0.395 0.291- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.145 0.454 0.241- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.637 0.641 0.473- 53 1.10 52 1.10 12 1.84 13 1.85
5 0.546 0.586 0.482- 55 1.09 56 1.09 57 1.10 12 1.82
6 0.587 0.778 0.473- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.278 0.488 0.298- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.177 0.534 0.259- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.538 0.374- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.456 0.471 0.372- 45 1.47 44 1.50 25 1.72 27 1.75
11 0.383 0.420 0.499- 46 1.49 47 1.49 26 1.72 25 1.75
12 0.599 0.578 0.426- 22 1.64 21 1.66 5 1.82 4 1.84
13 0.634 0.727 0.428- 24 1.67 23 1.68 4 1.85 6 1.87
14 0.627 0.424 0.421- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.563 0.322 0.351- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.557 0.368 0.546- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.290 0.521 0.200- 33 0.98 7 1.65
18 0.318 0.509 0.369- 9 1.65 7 1.65
19 0.201 0.560 0.165- 40 0.97 8 1.68
20 0.142 0.595 0.286- 41 0.97 8 1.67
21 0.594 0.585 0.316- 54 0.98 12 1.66
22 0.617 0.502 0.449- 12 1.64 14 1.64
23 0.630 0.716 0.317- 61 0.97 13 1.68
24 0.682 0.769 0.444- 62 0.97 13 1.67
25 0.403 0.474 0.417- 10 1.72 11 1.75 9 1.75
26 0.354 0.458 0.584- 48 1.02 49 1.02 11 1.72
27 0.472 0.555 0.369- 50 1.02 51 1.02 10 1.75
28 0.582 0.372 0.439- 14 1.73 15 1.76 16 1.76
29 0.593 0.387 0.633- 70 1.02 69 1.02 16 1.72
30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73
31 0.212 0.497 0.398- 1 1.10
32 0.232 0.576 0.364- 1 1.10
33 0.265 0.542 0.170- 17 0.98
34 0.271 0.372 0.357- 2 1.10
35 0.307 0.376 0.264- 2 1.10
36 0.249 0.378 0.246- 2 1.10
37 0.119 0.460 0.191- 3 1.10
38 0.130 0.436 0.303- 3 1.10
39 0.168 0.414 0.218- 3 1.10
40 0.183 0.583 0.121- 19 0.97
41 0.113 0.583 0.312- 20 0.97
42 0.385 0.557 0.284- 9 1.49
43 0.368 0.596 0.435- 9 1.49
44 0.482 0.422 0.427- 10 1.50
45 0.460 0.455 0.277- 10 1.47
46 0.352 0.371 0.458- 11 1.49
47 0.423 0.386 0.538- 11 1.49
48 0.323 0.475 0.573- 26 1.02
49 0.370 0.489 0.628- 26 1.02
50 0.501 0.567 0.335- 27 1.02
51 0.477 0.576 0.430- 27 1.02
52 0.632 0.642 0.545- 4 1.10
53 0.671 0.622 0.460- 4 1.10
54 0.607 0.627 0.294- 21 0.98
55 0.542 0.574 0.552- 5 1.09
56 0.529 0.543 0.451- 5 1.09
57 0.527 0.632 0.465- 5 1.10
58 0.586 0.828 0.443- 6 1.10
59 0.589 0.783 0.546- 6 1.10
60 0.554 0.753 0.457- 6 1.10
61 0.638 0.754 0.279- 23 0.97
62 0.682 0.804 0.488- 24 0.97
63 0.639 0.419 0.324- 14 1.50
64 0.667 0.404 0.476- 14 1.49
65 0.521 0.291 0.384- 15 1.49
66 0.554 0.366 0.271- 15 1.49
67 0.520 0.418 0.553- 16 1.49
68 0.540 0.299 0.558- 16 1.49
69 0.599 0.436 0.648- 29 1.02
70 0.620 0.358 0.646- 29 1.02
71 0.622 0.271 0.269- 30 1.02
72 0.607 0.222 0.355- 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)
0.223673110 0.525307870 0.339946610
0.275663110 0.395139290 0.291117710
0.145447390 0.454066070 0.241206090
0.637310380 0.640900480 0.472555940
0.545586220 0.585928930 0.482146370
0.586577200 0.777609610 0.472564080
0.277651430 0.488357770 0.298191790
0.176996610 0.533784110 0.258956240
0.369093410 0.537529540 0.374006800
0.455959210 0.470660980 0.371813500
0.383318570 0.420313410 0.498887120
0.599238600 0.577528990 0.425911180
0.634232560 0.727145500 0.427857960
0.627332900 0.423967540 0.421180960
0.562522350 0.322496640 0.350828820
0.557318370 0.368494970 0.545758880
0.290209840 0.521401190 0.200327050
0.317553530 0.508714970 0.369156840
0.201497430 0.559718970 0.164731200
0.141636140 0.594871630 0.285892560
0.594164890 0.585065090 0.316164550
0.616746490 0.501848550 0.448854060
0.629870970 0.716326000 0.317315620
0.681735830 0.768609140 0.443502170
0.403219260 0.474288710 0.416539920
0.354328320 0.458252520 0.583989250
0.471950570 0.554852530 0.368650130
0.582035500 0.371894680 0.439476430
0.592678310 0.387288680 0.632594360
0.597471450 0.259946380 0.313456090
0.212083050 0.496681690 0.398430600
0.231533850 0.576128690 0.364135300
0.264684160 0.541514500 0.169591620
0.270507260 0.372149080 0.356956970
0.307380620 0.376094540 0.264367890
0.248885250 0.378024760 0.246436170
0.118931260 0.460263100 0.191155510
0.129921870 0.436325830 0.303410570
0.167862150 0.414265360 0.217605680
0.182990910 0.582727400 0.121469340
0.113260520 0.582540150 0.311990400
0.385349970 0.557454620 0.284320650
0.367973960 0.596283460 0.435229830
0.482112170 0.421719210 0.426750630
0.460399770 0.454532720 0.276782710
0.351951370 0.371181600 0.458490400
0.422936950 0.386129560 0.537873610
0.322703700 0.474650070 0.573115520
0.370298910 0.488575330 0.628057280
0.500571130 0.566836960 0.335348190
0.476960960 0.575940430 0.429989670
0.632333110 0.641956810 0.545421300
0.671041700 0.622002690 0.460257460
0.606865580 0.627123330 0.293558860
0.541539960 0.573612410 0.552430380
0.528957200 0.543340040 0.451241190
0.527095530 0.631555340 0.464549540
0.585811380 0.828064190 0.443164040
0.588616760 0.783141670 0.545513890
0.554490760 0.753490580 0.457403400
0.637862110 0.753792980 0.279424420
0.682105060 0.803605590 0.488143130
0.638859520 0.419017460 0.324411280
0.666515520 0.403728450 0.476009790
0.520693330 0.290645530 0.383662770
0.554270620 0.365541510 0.271319990
0.520367110 0.417927110 0.552863120
0.540104340 0.299107510 0.557592600
0.599103460 0.435923630 0.647796270
0.619660520 0.358174560 0.646038450
0.622075240 0.271040140 0.269236410
0.606989310 0.222181680 0.354681010
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)
0.22367311 0.52530787 0.33994661
0.27566311 0.39513929 0.29111771
0.14544739 0.45406607 0.24120609
0.63731038 0.64090048 0.47255594
0.54558622 0.58592893 0.48214637
0.58657720 0.77760961 0.47256408
0.27765143 0.48835777 0.29819179
0.17699661 0.53378411 0.25895624
0.36909341 0.53752954 0.37400680
0.45595921 0.47066098 0.37181350
0.38331857 0.42031341 0.49888712
0.59923860 0.57752899 0.42591118
0.63423256 0.72714550 0.42785796
0.62733290 0.42396754 0.42118096
0.56252235 0.32249664 0.35082882
0.55731837 0.36849497 0.54575888
0.29020984 0.52140119 0.20032705
0.31755353 0.50871497 0.36915684
0.20149743 0.55971897 0.16473120
0.14163614 0.59487163 0.28589256
0.59416489 0.58506509 0.31616455
0.61674649 0.50184855 0.44885406
0.62987097 0.71632600 0.31731562
0.68173583 0.76860914 0.44350217
0.40321926 0.47428871 0.41653992
0.35432832 0.45825252 0.58398925
0.47195057 0.55485253 0.36865013
0.58203550 0.37189468 0.43947643
0.59267831 0.38728868 0.63259436
0.59747145 0.25994638 0.31345609
0.21208305 0.49668169 0.39843060
0.23153385 0.57612869 0.36413530
0.26468416 0.54151450 0.16959162
0.27050726 0.37214908 0.35695697
0.30738062 0.37609454 0.26436789
0.24888525 0.37802476 0.24643617
0.11893126 0.46026310 0.19115551
0.12992187 0.43632583 0.30341057
0.16786215 0.41426536 0.21760568
0.18299091 0.58272740 0.12146934
0.11326052 0.58254015 0.31199040
0.38534997 0.55745462 0.28432065
0.36797396 0.59628346 0.43522983
0.48211217 0.42171921 0.42675063
0.46039977 0.45453272 0.27678271
0.35195137 0.37118160 0.45849040
0.42293695 0.38612956 0.53787361
0.32270370 0.47465007 0.57311552
0.37029891 0.48857533 0.62805728
0.50057113 0.56683696 0.33534819
0.47696096 0.57594043 0.42998967
0.63233311 0.64195681 0.54542130
0.67104170 0.62200269 0.46025746
0.60686558 0.62712333 0.29355886
0.54153996 0.57361241 0.55243038
0.52895720 0.54334004 0.45124119
0.52709553 0.63155534 0.46454954
0.58581138 0.82806419 0.44316404
0.58861676 0.78314167 0.54551389
0.55449076 0.75349058 0.45740340
0.63786211 0.75379298 0.27942442
0.68210506 0.80360559 0.48814313
0.63885952 0.41901746 0.32441128
0.66651552 0.40372845 0.47600979
0.52069333 0.29064553 0.38366277
0.55427062 0.36554151 0.27131999
0.52036711 0.41792711 0.55286312
0.54010434 0.29910751 0.55759260
0.59910346 0.43592363 0.64779627
0.61966052 0.35817456 0.64603845
0.62207524 0.27104014 0.26923641
0.60698931 0.22218168 0.35468101
position of ions in cartesian coordinates (Angst):
6.71019330 10.50615740 5.09919915
8.26989330 7.90278580 4.36676565
4.36342170 9.08132140 3.61809135
19.11931140 12.81800960 7.08833910
16.36758660 11.71857860 7.23219555
17.59731600 15.55219220 7.08846120
8.32954290 9.76715540 4.47287685
5.30989830 10.67568220 3.88434360
11.07280230 10.75059080 5.61010200
13.67877630 9.41321960 5.57720250
11.49955710 8.40626820 7.48330680
17.97715800 11.55057980 6.38866770
19.02697680 14.54291000 6.41786940
18.81998700 8.47935080 6.31771440
16.87567050 6.44993280 5.26243230
16.71955110 7.36989940 8.18638320
8.70629520 10.42802380 3.00490575
9.52660590 10.17429940 5.53735260
6.04492290 11.19437940 2.47096800
4.24908420 11.89743260 4.28838840
17.82494670 11.70130180 4.74246825
18.50239470 10.03697100 6.73281090
18.89612910 14.32652000 4.75973430
20.45207490 15.37218280 6.65253255
12.09657780 9.48577420 6.24809880
10.62984960 9.16505040 8.75983875
14.15851710 11.09705060 5.52975195
17.46106500 7.43789360 6.59214645
17.78034930 7.74577360 9.48891540
17.92414350 5.19892760 4.70184135
6.36249150 9.93363380 5.97645900
6.94601550 11.52257380 5.46202950
7.94052480 10.83029000 2.54387430
8.11521780 7.44298160 5.35435455
9.22141860 7.52189080 3.96551835
7.46655750 7.56049520 3.69654255
3.56793780 9.20526200 2.86733265
3.89765610 8.72651660 4.55115855
5.03586450 8.28530720 3.26408520
5.48972730 11.65454800 1.82204010
3.39781560 11.65080300 4.67985600
11.56049910 11.14909240 4.26480975
11.03921880 11.92566920 6.52844745
14.46336510 8.43438420 6.40125945
13.81199310 9.09065440 4.15174065
10.55854110 7.42363200 6.87735600
12.68810850 7.72259120 8.06810415
9.68111100 9.49300140 8.59673280
11.10896730 9.77150660 9.42085920
15.01713390 11.33673920 5.03022285
14.30882880 11.51880860 6.44984505
18.96999330 12.83913620 8.18131950
20.13125100 12.44005380 6.90386190
18.20596740 12.54246660 4.40338290
16.24619880 11.47224820 8.28645570
15.86871600 10.86680080 6.76861785
15.81286590 12.63110680 6.96824310
17.57434140 16.56128380 6.64746060
17.65850280 15.66283340 8.18270835
16.63472280 15.06981160 6.86105100
19.13586330 15.07585960 4.19136630
20.46315180 16.07211180 7.32214695
19.16578560 8.38034920 4.86616920
19.99546560 8.07456900 7.14014685
15.62079990 5.81291060 5.75494155
16.62811860 7.31083020 4.06979985
15.61101330 8.35854220 8.29294680
16.20313020 5.98215020 8.36388900
17.97310380 8.71847260 9.71694405
18.58981560 7.16349120 9.69057675
18.66225720 5.42080280 4.03854615
18.20967930 4.44363360 5.32021515
--------------------------------------------------------------------------------------------------------
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 563026. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. 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 2398
Maximum index for augmentation-charges 1422 (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) : 0.1454357E+04 (-0.4427629E+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 = 15601.77874054
-Hartree energ DENC = -21112.62825974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.93379458
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00949598
eigenvalues EBANDS = -1105.56802286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1454.35670872 eV
energy without entropy = 1454.36620470 energy(sigma->0) = 1454.35987405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218532E+04 (-0.1143548E+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 = 15601.77874054
-Hartree energ DENC = -21112.62825974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.93379458
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06527868
eigenvalues EBANDS = -2324.17514307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.82436318 eV
energy without entropy = 235.75908450 energy(sigma->0) = 235.80260362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5972564E+03 (-0.5938884E+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 = 15601.77874054
-Hartree energ DENC = -21112.62825974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.93379458
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02339704
eigenvalues EBANDS = -2921.38964810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.43202350 eV
energy without entropy = -361.45542054 energy(sigma->0) = -361.43982251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7109518E+02 (-0.7080656E+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 = 15601.77874054
-Hartree energ DENC = -21112.62825974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.93379458
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03545088
eigenvalues EBANDS = -2992.49688007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.52720162 eV
energy without entropy = -432.56265250 energy(sigma->0) = -432.53901858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1583284E+01 (-0.1580429E+01)
number of electron 183.9999890 magnetization
augmentation part 8.2797325 magnetization
Broyden mixing:
rms(total) = 0.42759E+01 rms(broyden)= 0.42735E+01
rms(prec ) = 0.44353E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21112.62825974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.93379458
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03590014
eigenvalues EBANDS = -2994.08061331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.11048560 eV
energy without entropy = -434.14638574 energy(sigma->0) = -434.12245231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4584482E+02 (-0.1478595E+02)
number of electron 183.9999917 magnetization
augmentation part 6.3835275 magnetization
Broyden mixing:
rms(total) = 0.20882E+01 rms(broyden)= 0.20874E+01
rms(prec ) = 0.21263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
1.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21540.67066109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.11587738
PAW double counting = 10166.63656864 -10021.15596684
entropy T*S EENTRO = 0.03934873
eigenvalues EBANDS = -2540.25127847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.26566552 eV
energy without entropy = -388.30501424 energy(sigma->0) = -388.27878176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3468148E+01 (-0.1300006E+01)
number of electron 183.9999921 magnetization
augmentation part 6.0991177 magnetization
Broyden mixing:
rms(total) = 0.10409E+01 rms(broyden)= 0.10407E+01
rms(prec ) = 0.10659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2909
1.2909 1.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21684.05692490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.26440004
PAW double counting = 15133.31529840 -14988.56527298
entropy T*S EENTRO = 0.02531325
eigenvalues EBANDS = -2400.80077786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.79751792 eV
energy without entropy = -384.82283117 energy(sigma->0) = -384.80595567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1455940E+01 (-0.1973756E+00)
number of electron 183.9999919 magnetization
augmentation part 6.1891791 magnetization
Broyden mixing:
rms(total) = 0.42975E+00 rms(broyden)= 0.42969E+00
rms(prec ) = 0.44885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2594 1.0735 1.0735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21759.31157897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.25732362
PAW double counting = 17409.46945799 -17264.94661886
entropy T*S EENTRO = 0.05009890
eigenvalues EBANDS = -2327.88070675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34157793 eV
energy without entropy = -383.39167683 energy(sigma->0) = -383.35827756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5377338E+00 (-0.8611326E-01)
number of electron 183.9999919 magnetization
augmentation part 6.1650882 magnetization
Broyden mixing:
rms(total) = 0.10675E+00 rms(broyden)= 0.10659E+00
rms(prec ) = 0.12732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3276
2.3294 1.0628 1.0628 0.8553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21842.23116250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28797921
PAW double counting = 19077.42408159 -18933.19906640
entropy T*S EENTRO = 0.03593153
eigenvalues EBANDS = -2248.14205374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80384416 eV
energy without entropy = -382.83977569 energy(sigma->0) = -382.81582134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5939265E-01 (-0.2287871E-01)
number of electron 183.9999920 magnetization
augmentation part 6.1553482 magnetization
Broyden mixing:
rms(total) = 0.10952E+00 rms(broyden)= 0.10934E+00
rms(prec ) = 0.12572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
2.3079 1.1365 0.9386 0.9386 0.4163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21862.95475821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89036809
PAW double counting = 19192.01637962 -19047.77640181
entropy T*S EENTRO = 0.05140857
eigenvalues EBANDS = -2227.99189391
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.74445152 eV
energy without entropy = -382.79586009 energy(sigma->0) = -382.76158771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2822059E-01 (-0.9617884E-02)
number of electron 183.9999920 magnetization
augmentation part 6.1505271 magnetization
Broyden mixing:
rms(total) = 0.72478E-01 rms(broyden)= 0.72330E-01
rms(prec ) = 0.89301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
2.2335 1.4286 1.0888 1.0888 0.8732 0.3462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21868.79612952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98307149
PAW double counting = 19181.36828885 -19037.10366713
entropy T*S EENTRO = 0.05137133
eigenvalues EBANDS = -2222.23961209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71623093 eV
energy without entropy = -382.76760226 energy(sigma->0) = -382.73335471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.6718714E-02 (-0.9005383E-02)
number of electron 183.9999920 magnetization
augmentation part 6.1500914 magnetization
Broyden mixing:
rms(total) = 0.11249E+00 rms(broyden)= 0.11226E+00
rms(prec ) = 0.12838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0989
1.9913 1.9913 1.0791 1.0791 0.5831 0.5831 0.3852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21885.27911425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23165145
PAW double counting = 19162.47234671 -19018.14178165
entropy T*S EENTRO = 0.05358214
eigenvalues EBANDS = -2206.06664276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70951222 eV
energy without entropy = -382.76309436 energy(sigma->0) = -382.72737293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3010787E-01 (-0.9255514E-02)
number of electron 183.9999920 magnetization
augmentation part 6.1517404 magnetization
Broyden mixing:
rms(total) = 0.36121E-01 rms(broyden)= 0.35707E-01
rms(prec ) = 0.50618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
2.4803 2.4803 1.1096 1.1096 0.9216 0.5156 0.5156 0.3967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21893.49864793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36596922
PAW double counting = 19154.61744331 -19010.26787777
entropy T*S EENTRO = 0.05044311
eigenvalues EBANDS = -2197.96718044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67940435 eV
energy without entropy = -382.72984746 energy(sigma->0) = -382.69621872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1118464E-01 (-0.2321573E-02)
number of electron 183.9999920 magnetization
augmentation part 6.1471874 magnetization
Broyden mixing:
rms(total) = 0.41044E-01 rms(broyden)= 0.40974E-01
rms(prec ) = 0.50437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
2.6710 2.6710 1.1158 1.1158 0.9990 0.6840 0.6840 0.4106 0.4106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21915.48902117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73246410
PAW double counting = 19153.36239672 -19008.96805285
entropy T*S EENTRO = 0.05071842
eigenvalues EBANDS = -2176.37717107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.66821971 eV
energy without entropy = -382.71893813 energy(sigma->0) = -382.68512585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4210420E-03 (-0.1959642E-02)
number of electron 183.9999920 magnetization
augmentation part 6.1449374 magnetization
Broyden mixing:
rms(total) = 0.17490E-01 rms(broyden)= 0.17420E-01
rms(prec ) = 0.25149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
3.0228 2.5534 1.1808 1.1808 0.9860 0.7986 0.7986 0.5371 0.4390 0.4390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21926.45652770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.87979812
PAW double counting = 19142.63218955 -18998.22704479
entropy T*S EENTRO = 0.04992351
eigenvalues EBANDS = -2165.56658350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.66779867 eV
energy without entropy = -382.71772218 energy(sigma->0) = -382.68443984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7598796E-02 (-0.3710469E-03)
number of electron 183.9999920 magnetization
augmentation part 6.1451572 magnetization
Broyden mixing:
rms(total) = 0.15234E-01 rms(broyden)= 0.15215E-01
rms(prec ) = 0.21059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2327
3.4145 2.5152 1.2934 1.2934 1.1582 0.7908 0.7908 0.7261 0.7261 0.4258
0.4258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21934.39621062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93544768
PAW double counting = 19122.54971274 -18978.13433398
entropy T*S EENTRO = 0.05009628
eigenvalues EBANDS = -2157.70055570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67539746 eV
energy without entropy = -382.72549375 energy(sigma->0) = -382.69209622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9948863E-02 (-0.3762702E-03)
number of electron 183.9999920 magnetization
augmentation part 6.1453072 magnetization
Broyden mixing:
rms(total) = 0.10153E-01 rms(broyden)= 0.10110E-01
rms(prec ) = 0.13828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3314
4.4448 2.4864 2.1619 1.1642 1.1642 0.9716 0.7860 0.7860 0.5856 0.5856
0.4200 0.4200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21943.40087762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.00096805
PAW double counting = 19108.30452518 -18963.88391222
entropy T*S EENTRO = 0.05084156
eigenvalues EBANDS = -2148.77733741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.68534633 eV
energy without entropy = -382.73618789 energy(sigma->0) = -382.70229351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7603548E-02 (-0.2739392E-03)
number of electron 183.9999920 magnetization
augmentation part 6.1450364 magnetization
Broyden mixing:
rms(total) = 0.59215E-02 rms(broyden)= 0.59184E-02
rms(prec ) = 0.79470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3947
5.1571 2.5617 2.3062 1.2338 1.1505 1.1505 0.8859 0.8859 0.7395 0.6089
0.6089 0.4209 0.4209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21950.76270849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.04954847
PAW double counting = 19098.87716827 -18954.45267973
entropy T*S EENTRO = 0.05057738
eigenvalues EBANDS = -2141.47530191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69294987 eV
energy without entropy = -382.74352725 energy(sigma->0) = -382.70980900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.9595864E-02 (-0.1673245E-03)
number of electron 183.9999920 magnetization
augmentation part 6.1446488 magnetization
Broyden mixing:
rms(total) = 0.63781E-02 rms(broyden)= 0.63688E-02
rms(prec ) = 0.74257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4146
5.5287 2.5891 2.5074 1.2696 1.2696 1.1694 1.0194 1.0194 0.7200 0.7200
0.5760 0.5760 0.4201 0.4201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21954.10303847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.05654189
PAW double counting = 19100.22079534 -18955.79718279
entropy T*S EENTRO = 0.05048778
eigenvalues EBANDS = -2138.15059562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70254574 eV
energy without entropy = -382.75303352 energy(sigma->0) = -382.71937500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5906767E-02 (-0.7401356E-04)
number of electron 183.9999920 magnetization
augmentation part 6.1443248 magnetization
Broyden mixing:
rms(total) = 0.87519E-02 rms(broyden)= 0.87379E-02
rms(prec ) = 0.98848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4756
6.0967 2.9356 2.5236 1.9510 1.1851 1.1851 0.8480 0.8480 0.8849 0.8849
0.7478 0.6008 0.6008 0.4208 0.4208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21955.34248256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.05623244
PAW double counting = 19106.95215734 -18962.52986217
entropy T*S EENTRO = 0.05084624
eigenvalues EBANDS = -2136.91578993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70845250 eV
energy without entropy = -382.75929874 energy(sigma->0) = -382.72540125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5754675E-02 (-0.4414381E-04)
number of electron 183.9999920 magnetization
augmentation part 6.1441713 magnetization
Broyden mixing:
rms(total) = 0.39128E-02 rms(broyden)= 0.39060E-02
rms(prec ) = 0.44417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5399
6.9604 3.2743 2.3837 2.1824 1.2103 1.2103 0.9846 0.9846 1.0297 0.7925
0.7925 0.8077 0.5921 0.5921 0.4207 0.4207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21956.39344969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.04879727
PAW double counting = 19113.25663281 -18968.83360914
entropy T*S EENTRO = 0.05055365
eigenvalues EBANDS = -2135.86357823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71420718 eV
energy without entropy = -382.76476083 energy(sigma->0) = -382.73105840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2905977E-02 (-0.3531863E-04)
number of electron 183.9999920 magnetization
augmentation part 6.1444982 magnetization
Broyden mixing:
rms(total) = 0.36138E-02 rms(broyden)= 0.35923E-02
rms(prec ) = 0.40865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
7.1260 3.2981 2.3772 2.2045 1.2537 1.0624 1.0624 1.1016 1.1016 0.7691
0.7691 0.4207 0.4207 0.6592 0.6592 0.6226 0.6226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21956.78145802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.04126682
PAW double counting = 19113.95083387 -18969.52626488
entropy T*S EENTRO = 0.05043515
eigenvalues EBANDS = -2135.47237224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71711316 eV
energy without entropy = -382.76754831 energy(sigma->0) = -382.73392487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1195656E-02 (-0.6470282E-05)
number of electron 183.9999920 magnetization
augmentation part 6.1444534 magnetization
Broyden mixing:
rms(total) = 0.27079E-02 rms(broyden)= 0.27071E-02
rms(prec ) = 0.30398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5382
7.3872 3.6354 2.3067 2.3067 1.3691 1.3691 0.9430 0.9430 1.0693 1.0693
0.7918 0.7918 0.8354 0.8354 0.4207 0.4207 0.5964 0.5964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21956.86440754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03986703
PAW double counting = 19114.57586257 -18970.15132080
entropy T*S EENTRO = 0.05042882
eigenvalues EBANDS = -2135.38918503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71830881 eV
energy without entropy = -382.76873763 energy(sigma->0) = -382.73511842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1288159E-02 (-0.8015498E-05)
number of electron 183.9999920 magnetization
augmentation part 6.1443531 magnetization
Broyden mixing:
rms(total) = 0.13234E-02 rms(broyden)= 0.13171E-02
rms(prec ) = 0.15057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5913
7.7128 4.0580 2.5297 2.5297 1.7710 1.2357 1.2357 0.8613 0.8613 0.9325
0.9325 1.0102 1.0102 0.7593 0.7593 0.4207 0.4207 0.5973 0.5973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21956.96755109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03710602
PAW double counting = 19115.10079453 -18970.67658853
entropy T*S EENTRO = 0.05048712
eigenvalues EBANDS = -2135.28429116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71959697 eV
energy without entropy = -382.77008409 energy(sigma->0) = -382.73642601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1080606E-02 (-0.5512723E-05)
number of electron 183.9999920 magnetization
augmentation part 6.1442067 magnetization
Broyden mixing:
rms(total) = 0.11206E-02 rms(broyden)= 0.11182E-02
rms(prec ) = 0.12601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6141
7.8448 4.5697 2.5993 2.5993 2.0892 0.9725 0.9725 1.1942 1.1942 0.9282
0.9282 0.9466 0.9466 0.9190 0.7705 0.7705 0.5972 0.5972 0.4207 0.4207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21957.05792498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03616730
PAW double counting = 19114.62978258 -18970.20577119
entropy T*S EENTRO = 0.05051964
eigenvalues EBANDS = -2135.19389706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72067758 eV
energy without entropy = -382.77119722 energy(sigma->0) = -382.73751746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3463476E-03 (-0.7945529E-06)
number of electron 183.9999920 magnetization
augmentation part 6.1442134 magnetization
Broyden mixing:
rms(total) = 0.10561E-02 rms(broyden)= 0.10556E-02
rms(prec ) = 0.12017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6569
8.2407 4.9120 2.5831 2.5831 1.8900 1.8900 1.2154 1.2154 1.1264 0.9978
0.9978 0.8967 0.8967 0.8905 0.8905 0.7662 0.7662 0.4207 0.4207 0.5973
0.5973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21957.10820942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03588547
PAW double counting = 19114.22254411 -18969.79855564
entropy T*S EENTRO = 0.05053533
eigenvalues EBANDS = -2135.14366991
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72102392 eV
energy without entropy = -382.77155925 energy(sigma->0) = -382.73786903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2246924E-03 (-0.2619944E-05)
number of electron 183.9999920 magnetization
augmentation part 6.1443318 magnetization
Broyden mixing:
rms(total) = 0.53491E-03 rms(broyden)= 0.52985E-03
rms(prec ) = 0.59060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6451
8.3071 5.1447 2.6208 2.6208 1.9149 1.9149 1.0758 1.0758 1.1872 1.1872
1.2074 0.8669 0.8669 0.9214 0.9214 0.4207 0.4207 0.7697 0.7697 0.5973
0.5973 0.7847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21957.14262441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03503487
PAW double counting = 19113.56475973 -18969.14058428
entropy T*S EENTRO = 0.05050026
eigenvalues EBANDS = -2135.10878091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72124862 eV
energy without entropy = -382.77174888 energy(sigma->0) = -382.73808204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.8006241E-04 (-0.3638322E-06)
number of electron 183.9999920 magnetization
augmentation part 6.1443114 magnetization
Broyden mixing:
rms(total) = 0.28290E-03 rms(broyden)= 0.28280E-03
rms(prec ) = 0.32430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6184
8.2564 5.2120 2.6195 2.6195 2.0109 2.0109 1.1914 1.1914 1.1336 1.1336
1.0689 0.8647 0.8647 0.9519 0.9519 0.4207 0.4207 0.5973 0.5973 0.7909
0.7909 0.7619 0.7619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21957.15528119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03535884
PAW double counting = 19113.77800725 -18969.35401033
entropy T*S EENTRO = 0.05050179
eigenvalues EBANDS = -2135.09635118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72132868 eV
energy without entropy = -382.77183047 energy(sigma->0) = -382.73816261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3946904E-04 (-0.2717842E-06)
number of electron 183.9999920 magnetization
augmentation part 6.1442602 magnetization
Broyden mixing:
rms(total) = 0.24065E-03 rms(broyden)= 0.24036E-03
rms(prec ) = 0.27760E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6336
8.3822 5.5469 2.9952 2.5452 1.6878 1.6878 1.5369 1.3583 1.3583 1.0287
1.0287 0.8872 0.8872 0.9556 0.9556 0.9901 0.9901 0.4207 0.4207 0.8198
0.7642 0.7642 0.5973 0.5973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21957.16315874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03553247
PAW double counting = 19113.86068522 -18969.43675010
entropy T*S EENTRO = 0.05050460
eigenvalues EBANDS = -2135.08862774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72136815 eV
energy without entropy = -382.77187275 energy(sigma->0) = -382.73820302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6474216E-04 (-0.1330064E-06)
number of electron 183.9999920 magnetization
augmentation part 6.1442676 magnetization
Broyden mixing:
rms(total) = 0.13166E-03 rms(broyden)= 0.13146E-03
rms(prec ) = 0.16031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6895
8.6224 5.8695 3.3666 2.3900 2.3900 1.8771 1.8771 1.2059 1.2059 1.2720
1.2720 0.8766 0.8766 1.0330 1.0330 0.9282 0.9282 0.8284 0.8284 0.7606
0.7606 0.5973 0.5973 0.4207 0.4207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21957.16591341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03533936
PAW double counting = 19113.60866081 -18969.18460329
entropy T*S EENTRO = 0.05050347
eigenvalues EBANDS = -2135.08586596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72143289 eV
energy without entropy = -382.77193636 energy(sigma->0) = -382.73826738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5331112E-04 (-0.3216596E-06)
number of electron 183.9999920 magnetization
augmentation part 6.1443343 magnetization
Broyden mixing:
rms(total) = 0.25990E-03 rms(broyden)= 0.25968E-03
rms(prec ) = 0.27394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6714
8.6406 5.9967 3.6111 2.5378 2.5378 1.7643 1.7643 1.3071 1.3071 1.0274
1.0274 1.1307 1.1307 0.9043 0.9043 0.8725 0.8725 0.4207 0.4207 0.5973
0.5973 0.9413 0.7645 0.7645 0.8067 0.8067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21957.17791778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03514712
PAW double counting = 19113.53862350 -18969.11443069
entropy T*S EENTRO = 0.05050468
eigenvalues EBANDS = -2135.07385917
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72148620 eV
energy without entropy = -382.77199088 energy(sigma->0) = -382.73832109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1185455E-04 (-0.6602088E-07)
number of electron 183.9999920 magnetization
augmentation part 6.1443221 magnetization
Broyden mixing:
rms(total) = 0.16444E-03 rms(broyden)= 0.16442E-03
rms(prec ) = 0.17465E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6962
8.6846 6.3418 3.9212 2.5319 2.5319 1.9308 1.9308 1.0953 1.0953 1.2707
1.2707 1.2313 0.8840 0.8840 1.0762 1.0762 0.9838 0.9838 0.4207 0.4207
0.5973 0.5973 0.7645 0.7645 0.8695 0.8695 0.7689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21957.18798842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03548232
PAW double counting = 19113.56160630 -18969.13754162
entropy T*S EENTRO = 0.05050456
eigenvalues EBANDS = -2135.06400734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72149806 eV
energy without entropy = -382.77200262 energy(sigma->0) = -382.73833291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.9553391E-05 (-0.1978377E-06)
number of electron 183.9999920 magnetization
augmentation part 6.1443221 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15601.77874054
-Hartree energ DENC = -21957.19451770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03575577
PAW double counting = 19113.66692482 -18969.24296980
entropy T*S EENTRO = 0.05050481
eigenvalues EBANDS = -2135.05765164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72150761 eV
energy without entropy = -382.77201242 energy(sigma->0) = -382.73834254
--------------------------------------------------------------------------------------------------------
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 -57.5404 2 -57.3807 3 -57.9372 4 -57.6254 5 -57.5189
6 -58.0476 7 -93.0127 8 -93.4856 9 -92.9792 10 -92.7292
11 -92.7156 12 -93.1909 13 -93.6131 14 -93.1674 15 -92.8108
16 -92.7644 17 -79.3168 18 -79.6331 19 -80.3966 20 -80.2136
21 -79.7222 22 -79.9171 23 -80.5406 24 -80.3101 25 -71.9562
26 -72.1637 27 -72.1468 28 -71.9315 29 -72.1462 30 -72.2882
31 -41.6576 32 -41.5636 33 -43.3650 34 -41.1765 35 -41.1339
36 -41.2374 37 -41.7357 38 -41.7704 39 -41.7034 40 -44.7226
41 -44.6623 42 -39.6567 43 -39.6776 44 -39.8841 45 -39.7924
46 -39.6636 47 -39.7739 48 -42.8760 49 -42.8977 50 -42.7911
51 -42.8440 52 -41.8281 53 -41.7855 54 -43.6785 55 -41.6100
56 -41.6989 57 -41.6876 58 -41.8339 59 -41.8628 60 -41.8083
61 -44.8540 62 -44.7570 63 -39.9478 64 -39.8629 65 -39.8383
66 -39.8121 67 -39.7425 68 -39.7890 69 -42.9004 70 -42.9014
71 -43.0130 72 -43.0294
E-fermi : -5.1662 XC(G=0): -1.0153 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0960 2.00000
2 -24.9743 2.00000
3 -24.5478 2.00000
4 -24.4182 2.00000
5 -24.3157 2.00000
6 -24.0018 2.00000
7 -23.7975 2.00000
8 -23.4694 2.00000
9 -20.6367 2.00000
10 -20.4998 2.00000
11 -20.3237 2.00000
12 -20.3127 2.00000
13 -19.5873 2.00000
14 -19.5474 2.00000
15 -17.4183 2.00000
16 -17.1917 2.00000
17 -16.9905 2.00000
18 -16.6592 2.00000
19 -16.5673 2.00000
20 -16.2324 2.00000
21 -13.7891 2.00000
22 -13.5570 2.00000
23 -13.4367 2.00000
24 -13.1912 2.00000
25 -12.8327 2.00000
26 -12.7590 2.00000
27 -12.6061 2.00000
28 -12.4790 2.00000
29 -12.3264 2.00000
30 -12.0952 2.00000
31 -11.7747 2.00000
32 -11.5598 2.00000
33 -11.4272 2.00000
34 -11.3055 2.00000
35 -11.2936 2.00000
36 -10.9772 2.00000
37 -10.6194 2.00000
38 -10.5375 2.00000
39 -10.3194 2.00000
40 -10.1779 2.00000
41 -10.1466 2.00000
42 -9.9032 2.00000
43 -9.8873 2.00000
44 -9.7564 2.00000
45 -9.7500 2.00000
46 -9.7124 2.00000
47 -9.6362 2.00000
48 -9.5343 2.00000
49 -9.4878 2.00000
50 -9.4274 2.00000
51 -9.3680 2.00000
52 -9.2732 2.00000
53 -9.1498 2.00000
54 -9.0547 2.00000
55 -9.0470 2.00000
56 -8.8916 2.00000
57 -8.8864 2.00000
58 -8.7066 2.00000
59 -8.6396 2.00000
60 -8.5981 2.00000
61 -8.5397 2.00000
62 -8.4446 2.00000
63 -8.2157 2.00000
64 -8.1783 2.00000
65 -8.1504 2.00000
66 -8.0204 2.00000
67 -7.9063 2.00000
68 -7.8766 2.00000
69 -7.8216 2.00000
70 -7.7538 2.00000
71 -7.5733 2.00000
72 -7.5075 2.00000
73 -7.4475 2.00000
74 -7.3276 2.00000
75 -7.2599 2.00000
76 -7.1405 2.00000
77 -7.0257 2.00000
78 -6.9809 2.00000
79 -6.9475 2.00000
80 -6.8698 2.00000
81 -6.8074 2.00000
82 -6.7379 2.00000
83 -6.6659 2.00000
84 -6.4943 2.00000
85 -6.1833 2.00000
86 -6.0643 2.00000
87 -5.8803 2.00001
88 -5.8132 2.00005
89 -5.3867 2.06550
90 -5.3633 2.04715
91 -5.3331 1.99675
92 -5.2983 1.89056
93 -0.8420 -0.00000
94 -0.7373 -0.00000
95 -0.4223 -0.00000
96 -0.2672 -0.00000
97 -0.1825 -0.00000
98 -0.1117 -0.00000
99 -0.0193 -0.00000
100 0.0201 -0.00000
101 0.1753 0.00000
102 0.2313 0.00000
103 0.2681 0.00000
104 0.3476 0.00000
105 0.3810 0.00000
106 0.4262 0.00000
107 0.5181 0.00000
108 0.5710 0.00000
109 0.5956 0.00000
110 0.6212 0.00000
111 0.6750 0.00000
112 0.6814 0.00000
113 0.7085 0.00000
114 0.7301 0.00000
115 0.7699 0.00000
116 0.8054 0.00000
117 0.8085 0.00000
118 0.8436 0.00000
119 0.8533 0.00000
120 0.8918 0.00000
121 0.9068 0.00000
122 0.9443 0.00000
123 0.9849 0.00000
124 1.0546 0.00000
125 1.0750 0.00000
126 1.0871 0.00000
127 1.1240 0.00000
128 1.1388 0.00000
129 1.1724 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.994 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.006 8.442 -0.003 0.005 -18.654 0.005 -0.009
-0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.645 0.003
0.004 0.005 0.005 -0.002 8.430 -0.009 0.003 -18.632
total augmentation occupancy for first ion, spin component: 1
7.238 -3.065 0.100 0.203 -0.037 0.015 0.032 -0.006
-3.065 1.325 -0.075 -0.160 0.036 -0.008 -0.018 0.004
0.100 -0.075 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -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 4770.81223 4846.83211 5984.12164 734.96294 -487.37811 1162.66144
Hartree 6710.53967 6977.74250 8268.89774 645.49090 -413.32799 1124.55043
E(xc) -724.39177 -724.93330 -724.76374 0.25226 -0.31359 0.06432
Local -13468.71478-13814.38156-16225.32712 -1375.56633 878.81917 -2290.50347
n-local -65.33431 -62.00028 -63.07908 -1.35958 -0.22563 -2.71471
augment 10.77316 10.09690 9.98787 -0.26988 1.42908 0.03322
Kinetic 2750.27816 2743.98462 2728.78808 -1.74448 21.89323 7.81068
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2748919 -9.8962687 -8.6118538 1.7658327 0.8961509 1.9019206
in kB -0.5829953 -1.7617308 -1.5330797 0.3143530 0.1595325 0.3385793
external PRESSURE = -1.2926019 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
-----------------------------------------------------------------------------------------------
0.106E+03 -.309E+02 -.107E+03 -.105E+03 0.295E+02 0.103E+03 -.118E+01 0.137E+01 0.330E+01 0.102E-03 -.341E-04 0.163E-03
0.655E+02 0.184E+03 0.286E+02 -.652E+02 -.181E+03 -.283E+02 -.308E+00 -.306E+01 -.268E+00 0.118E-03 -.469E-04 0.671E-04
0.160E+03 0.112E+03 0.250E+02 -.159E+03 -.109E+03 -.247E+02 -.166E+01 -.260E+01 -.249E+00 0.133E-04 -.154E-04 0.139E-04
-.146E+03 -.377E+02 -.105E+03 0.144E+03 0.381E+02 0.102E+03 0.301E+01 -.207E+00 0.244E+01 -.131E-03 -.128E-03 0.497E-04
0.412E+02 -.891E+02 -.123E+03 -.374E+02 0.899E+02 0.122E+03 -.420E+01 -.110E+01 0.245E+00 -.741E-04 -.119E-03 -.155E-04
0.487E+02 -.157E+03 -.625E+02 -.465E+02 0.155E+03 0.612E+02 -.216E+01 0.162E+01 0.123E+01 -.577E-04 -.158E-03 0.106E-03
0.931E+02 0.553E+02 -.305E+00 -.952E+02 -.571E+02 -.124E+01 0.210E+01 0.177E+01 0.154E+01 0.687E-03 0.194E-03 0.798E-03
0.123E+03 0.232E+02 -.214E+02 -.124E+03 -.260E+02 0.231E+02 0.130E+00 0.285E+01 -.166E+01 0.968E-04 -.116E-03 0.639E-04
-.481E+01 -.160E+03 0.255E+02 0.620E+01 0.162E+03 -.270E+02 -.148E+01 -.243E+01 0.149E+01 -.698E-03 -.322E-03 0.535E-05
-.323E+02 0.107E+03 0.768E+02 0.333E+02 -.107E+03 -.782E+02 -.695E+00 0.487E+00 0.126E+01 0.115E-03 0.226E-03 -.302E-04
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-.669E+02 -.550E+02 -.373E+02 0.654E+02 0.587E+02 0.399E+02 0.181E+01 -.362E+01 -.240E+01 0.628E-04 -.648E-03 0.116E-03
-.480E+02 -.954E+02 -.543E+02 0.462E+02 0.951E+02 0.569E+02 0.186E+01 0.461E+00 -.270E+01 -.798E-04 -.145E-03 0.551E-04
-.224E+03 0.106E+03 0.525E+02 0.226E+03 -.108E+03 -.540E+02 -.196E+01 0.231E+01 0.146E+01 -.460E-04 0.835E-03 0.273E-03
0.424E+02 0.111E+03 0.947E+02 -.442E+02 -.112E+03 -.964E+02 0.176E+01 0.532E+00 0.171E+01 -.424E-03 0.384E-03 0.729E-04
0.568E+02 0.123E+03 -.108E+03 -.582E+02 -.123E+03 0.110E+03 0.155E+01 -.913E-02 -.196E+01 0.470E-04 0.164E-03 0.300E-03
-.728E+02 -.649E+02 0.264E+03 0.109E+03 0.622E+02 -.275E+03 -.360E+02 0.266E+01 0.104E+02 0.728E-04 -.158E-04 -.401E-04
0.942E+02 -.560E+02 -.104E+03 -.101E+03 0.532E+02 0.122E+03 0.670E+01 0.276E+01 -.177E+02 -.174E-03 -.112E-03 0.779E-03
0.744E+02 -.112E+03 0.244E+03 -.405E+02 0.103E+03 -.242E+03 -.338E+02 0.862E+01 -.175E+01 0.887E-04 -.114E-03 -.108E-03
0.243E+03 -.228E+03 -.518E+02 -.227E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.861E+01 -.183E-04 -.173E-03 0.163E-03
-.494E+02 0.112E+02 0.307E+03 0.331E+02 -.398E+02 -.325E+03 0.162E+02 0.287E+02 0.184E+02 -.206E-03 -.179E-03 -.243E-03
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-.943E+02 -.126E+03 0.256E+03 0.836E+02 0.932E+02 -.261E+03 0.107E+02 0.326E+02 0.556E+01 -.831E-04 -.193E-03 -.134E-03
-.318E+03 -.177E+03 -.268E+02 0.345E+03 0.163E+03 0.350E+01 -.264E+02 0.139E+02 0.233E+02 -.852E-04 -.222E-03 0.304E-04
0.200E+02 0.547E+02 -.170E+02 -.205E+02 -.553E+02 0.186E+02 0.275E+00 0.536E+00 -.167E+01 0.132E-03 0.165E-04 -.767E-04
0.108E+03 0.420E+02 -.210E+03 -.107E+03 -.570E+02 0.213E+03 -.113E+01 0.150E+02 -.303E+01 0.110E-04 0.119E-03 -.150E-03
0.595E+02 -.130E+03 0.101E+03 -.773E+02 0.132E+03 -.111E+03 0.179E+02 -.251E+01 0.979E+01 -.114E-03 0.809E-04 -.188E-03
-.612E+02 0.141E+03 0.219E+01 0.602E+02 -.142E+03 -.179E+01 0.106E+01 0.839E+00 -.457E+00 -.842E-04 0.281E-03 0.352E-03
-.834E+02 0.849E+02 -.218E+03 0.702E+02 -.901E+02 0.224E+03 0.132E+02 0.528E+01 -.567E+01 -.696E-04 0.137E-03 -.522E-05
-.807E+02 0.190E+03 0.104E+03 0.669E+02 -.191E+03 -.110E+03 0.138E+02 0.126E+01 0.600E+01 0.637E-04 0.305E-03 0.230E-03
0.458E+02 0.278E+02 -.719E+02 -.474E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.212E-04 0.102E-04 0.330E-04
0.111E+02 -.738E+02 -.428E+02 -.994E+01 0.787E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 0.301E-04 -.324E-04 0.405E-04
0.473E+02 -.463E+02 0.778E+02 -.535E+02 0.497E+02 -.818E+02 0.614E+01 -.335E+01 0.395E+01 -.473E-04 0.273E-04 -.560E-04
0.286E+02 0.635E+02 -.495E+02 -.293E+02 -.658E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.261E-04 -.111E-04 0.393E-04
-.340E+02 0.604E+02 0.342E+02 0.386E+02 -.623E+02 -.362E+02 -.466E+01 0.190E+01 0.197E+01 0.508E-04 -.254E-04 0.227E-05
0.512E+02 0.585E+02 0.413E+02 -.550E+02 -.602E+02 -.446E+02 0.386E+01 0.172E+01 0.327E+01 0.378E-05 -.298E-04 -.194E-04
0.733E+02 0.143E+02 0.469E+02 -.771E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 -.589E-05 -.189E-05 -.170E-04
0.581E+02 0.406E+02 -.475E+02 -.604E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.707E-05 0.820E-06 0.339E-04
0.448E+01 0.677E+02 0.278E+02 -.123E+01 -.717E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.165E-04 -.159E-04 -.138E-04
0.658E+02 -.601E+02 0.935E+02 -.704E+02 0.641E+02 -.992E+02 0.458E+01 -.400E+01 0.567E+01 -.341E-05 -.281E-05 -.503E-04
0.115E+03 0.243E+00 -.451E+02 -.122E+03 -.212E+01 0.484E+02 0.736E+01 0.186E+01 -.337E+01 -.936E-04 -.408E-04 0.762E-04
-.691E+01 -.347E+02 0.505E+02 0.793E+01 0.356E+02 -.534E+02 -.106E+01 -.893E+00 0.288E+01 0.446E-04 -.865E-06 0.433E-05
0.124E+02 -.635E+02 -.284E+02 -.124E+02 0.659E+02 0.303E+02 0.665E-01 -.244E+01 -.189E+01 -.188E-05 -.240E-04 0.124E-05
-.486E+01 0.389E+02 -.100E+02 0.640E+01 -.408E+02 0.116E+02 -.157E+01 0.198E+01 -.167E+01 -.149E-04 0.415E-04 -.203E-04
-.239E+01 0.242E+02 0.603E+02 0.258E+01 -.252E+02 -.639E+02 -.323E+00 0.625E+00 0.314E+01 0.124E-04 0.430E-04 0.178E-04
0.292E+02 0.609E+02 -.241E+01 -.311E+02 -.630E+02 0.117E+01 0.195E+01 0.205E+01 0.126E+01 0.802E-05 0.784E-05 -.313E-04
-.125E+02 0.450E+02 -.347E+02 0.150E+02 -.465E+02 0.359E+02 -.246E+01 0.145E+01 -.123E+01 0.205E-04 0.128E-04 -.357E-04
0.885E+02 -.190E+02 -.273E+02 -.952E+02 0.212E+02 0.262E+02 0.676E+01 -.224E+01 0.112E+01 -.235E-04 0.261E-04 -.306E-04
-.167E+02 -.431E+02 -.806E+02 0.200E+02 0.474E+02 0.854E+02 -.338E+01 -.421E+01 -.475E+01 0.135E-04 0.355E-04 -.112E-05
-.393E+02 -.337E+02 0.635E+02 0.451E+02 0.354E+02 -.675E+02 -.593E+01 -.178E+01 0.354E+01 -.116E-03 -.277E-04 0.400E-04
0.132E+02 -.550E+02 -.607E+02 -.128E+02 0.580E+02 0.669E+02 -.102E+01 -.301E+01 -.634E+01 -.942E-05 -.560E-04 -.117E-03
-.232E+02 -.120E+02 -.868E+02 0.226E+02 0.120E+02 0.920E+02 0.684E+00 -.674E-01 -.523E+01 -.336E-04 -.235E-04 0.251E-04
-.974E+02 0.157E+02 -.755E+01 0.103E+03 -.175E+02 0.671E+01 -.497E+01 0.191E+01 0.870E+00 -.298E-04 -.321E-04 0.240E-05
-.393E+02 -.634E+02 0.773E+02 0.423E+02 0.701E+02 -.802E+02 -.303E+01 -.673E+01 0.294E+01 -.534E-04 -.927E-04 -.191E-04
0.131E+02 -.576E+01 -.866E+02 -.134E+02 0.474E+01 0.923E+02 0.733E+00 0.135E+01 -.530E+01 -.293E-05 -.253E-05 -.182E-04
0.241E+02 0.285E+02 -.257E+01 -.268E+02 -.331E+02 0.246E+00 0.251E+01 0.440E+01 0.226E+01 -.244E-04 0.217E-04 -.106E-04
0.391E+02 -.709E+02 -.942E+01 -.417E+02 0.754E+02 0.830E+01 0.267E+01 -.447E+01 0.127E+01 -.170E-04 -.587E-04 0.348E-05
0.102E+02 -.831E+02 0.142E+02 -.103E+02 0.880E+02 -.163E+02 0.173E+00 -.493E+01 0.213E+01 -.158E-04 -.405E-04 0.207E-04
0.296E+01 -.371E+02 -.737E+02 -.274E+01 0.377E+02 0.791E+02 -.226E+00 -.559E+00 -.532E+01 -.129E-04 -.308E-04 0.599E-04
0.610E+02 -.176E+02 -.220E-01 -.657E+02 0.153E+02 -.108E+01 0.475E+01 0.232E+01 0.110E+01 -.266E-04 -.444E-04 0.148E-04
-.369E+02 -.899E+02 0.873E+02 0.389E+02 0.961E+02 -.923E+02 -.204E+01 -.628E+01 0.503E+01 -.324E-05 -.133E-04 -.629E-04
-.388E+02 -.910E+02 -.711E+02 0.392E+02 0.970E+02 0.768E+02 -.344E+00 -.605E+01 -.570E+01 -.123E-04 -.147E-04 0.482E-04
-.497E+02 0.157E+02 0.524E+02 0.504E+02 -.159E+02 -.554E+02 -.724E+00 0.159E+00 0.298E+01 0.545E-05 0.647E-04 0.200E-05
-.744E+02 0.263E+02 -.192E+02 0.768E+02 -.271E+02 0.209E+02 -.244E+01 0.841E+00 -.171E+01 -.217E-04 0.441E-04 0.284E-04
0.351E+02 0.483E+02 0.189E+01 -.377E+02 -.497E+02 -.908E+00 0.263E+01 0.133E+01 -.982E+00 -.776E-04 0.410E-04 0.275E-04
0.428E+01 0.379E+01 0.556E+02 -.482E+01 -.202E+01 -.580E+02 0.543E+00 -.178E+01 0.248E+01 -.528E-04 0.792E-04 -.276E-05
0.292E+02 0.440E+00 -.334E+02 -.315E+02 0.160E+01 0.337E+02 0.233E+01 -.202E+01 -.220E+00 0.267E-04 0.145E-04 0.484E-05
0.153E+02 0.607E+02 -.262E+02 -.164E+02 -.635E+02 0.266E+02 0.110E+01 0.286E+01 -.399E+00 0.876E-05 0.546E-04 0.699E-05
-.315E+02 -.571E+02 -.572E+02 0.328E+02 0.639E+02 0.589E+02 -.129E+01 -.685E+01 -.169E+01 -.348E-04 -.946E-04 -.474E-04
-.784E+02 0.583E+02 -.461E+02 0.840E+02 -.624E+02 0.476E+02 -.565E+01 0.414E+01 -.150E+01 -.108E-03 0.995E-04 -.413E-04
-.720E+02 0.126E+02 0.656E+02 0.772E+02 -.111E+02 -.704E+02 -.515E+01 -.154E+01 0.478E+01 0.182E-03 0.101E-03 -.141E-03
-.367E+02 0.846E+02 -.325E+02 0.386E+02 -.900E+02 0.369E+02 -.195E+01 0.539E+01 -.432E+01 0.630E-04 -.138E-03 0.178E-03
-----------------------------------------------------------------------------------------------
0.338E+02 -.544E+02 -.325E+02 0.163E-12 0.284E-12 -.206E-12 -.338E+02 0.544E+02 0.325E+02 -.113E-02 -.315E-05 0.298E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.71019 10.50616 5.09920 0.003094 -0.002964 -0.003255
8.26989 7.90279 4.36677 0.000089 -0.000627 0.003939
4.36342 9.08132 3.61809 0.002974 0.000328 -0.000161
19.11931 12.81801 7.08834 0.415370 0.190380 0.033958
16.36759 11.71858 7.23220 -0.461765 -0.345810 0.028587
17.59732 15.55219 7.08846 0.009133 -0.025193 -0.001535
8.32954 9.76716 4.47288 -0.008290 0.003873 -0.004119
5.30990 10.67568 3.88434 0.007820 -0.004325 0.004002
11.07280 10.75059 5.61010 -0.090795 0.091949 -0.025326
13.67878 9.41322 5.57720 0.244831 0.630455 -0.097657
11.49956 8.40627 7.48331 -0.102881 -0.136381 0.114994
17.97716 11.55058 6.38867 0.265418 0.105099 0.141832
19.02698 14.54291 6.41787 0.037059 0.110569 -0.054048
18.81999 8.47935 6.31771 0.036863 -0.090989 -0.002763
16.87567 6.44993 5.26243 -0.022325 0.055604 0.004959
16.71955 7.36990 8.18638 0.101153 -0.018700 0.118674
8.70630 10.42802 3.00491 -0.006248 -0.012849 -0.007735
9.52661 10.17430 5.53735 -0.059947 0.011313 0.002642
6.04492 11.19438 2.47097 -0.000688 0.010591 0.000887
4.24908 11.89743 4.28839 -0.004238 0.000897 0.003595
17.82495 11.70130 4.74247 -0.025349 0.073640 0.177636
18.50239 10.03697 6.73281 0.153655 -0.070036 -0.010962
18.89613 14.32652 4.75973 0.013996 -0.009858 0.007343
20.45207 15.37218 6.65253 0.028316 0.038493 -0.014693
12.09658 9.48577 6.24810 -0.251817 -0.114489 -0.077967
10.62985 9.16505 8.75984 -0.032084 0.014859 0.051806
14.15852 11.09705 5.52975 -0.000446 -0.153593 0.252417
17.46107 7.43789 6.59215 -0.019361 -0.010610 -0.056826
17.78035 7.74577 9.48892 0.023883 -0.002115 -0.002843
17.92414 5.19893 4.70184 0.003273 -0.015266 -0.011064
6.36249 9.93363 5.97646 -0.001265 0.001767 -0.002061
6.94602 11.52257 5.46203 0.000153 0.001653 -0.003861
7.94052 10.83029 2.54387 -0.001890 0.000515 -0.003573
8.11522 7.44298 5.35435 -0.002524 -0.003998 0.003688
9.22142 7.52189 3.96552 -0.000871 -0.002392 0.000344
7.46656 7.56050 3.69654 0.000966 0.004350 0.000438
3.56794 9.20526 2.86733 -0.000979 0.001122 -0.001077
3.89766 8.72652 4.55116 -0.001028 0.004530 -0.003129
5.03586 8.28531 3.26409 -0.004040 -0.002990 -0.000993
5.48973 11.65455 1.82204 -0.006270 0.004852 -0.001713
3.39782 11.65080 4.67986 -0.005053 -0.010293 0.005899
11.56050 11.14909 4.26481 -0.046667 -0.027824 -0.038100
11.03922 11.92567 6.52845 0.015791 -0.000987 0.010478
14.46337 8.43438 6.40126 -0.023624 0.132917 -0.115368
13.81199 9.09065 4.15174 -0.135368 -0.442510 -0.433632
10.55854 7.42363 6.87736 -0.025967 -0.047241 0.016083
12.68811 7.72259 8.06810 -0.002085 0.001517 -0.008980
9.68111 9.49300 8.59673 -0.017354 -0.001358 -0.002902
11.10897 9.77151 9.42086 0.005038 0.009500 0.017058
15.01713 11.33674 5.03022 -0.138961 -0.100704 -0.497323
14.30883 11.51881 6.44985 -0.591775 0.000931 -0.139574
18.96999 12.83914 8.18132 0.037888 -0.022057 -0.031827
20.13125 12.44005 6.90386 0.389491 0.101360 0.032572
18.20597 12.54247 4.40338 -0.091849 -0.051080 0.011771
16.24620 11.47225 8.28646 0.480114 0.332264 0.447555
15.86872 10.86680 6.76862 -0.244268 -0.150102 -0.054925
15.81287 12.63111 6.96824 0.099036 -0.001589 0.144423
17.57434 16.56128 6.64746 0.011870 -0.020933 0.001160
17.65850 15.66283 8.18271 0.002461 0.001529 -0.003006
16.63472 15.06981 6.86105 0.000086 0.004392 0.001067
19.13586 15.07586 4.19137 -0.006467 -0.011901 -0.000250
20.46315 16.07211 7.32215 0.001588 0.022780 0.007528
19.16579 8.38035 4.86617 -0.001193 0.002860 0.003743
19.99547 8.07457 7.14015 0.013814 0.001631 0.002885
15.62080 5.81291 5.75494 0.008857 -0.004706 0.001067
16.62812 7.31083 4.06980 0.004141 -0.012379 0.019644
15.61101 8.35854 8.29295 0.012043 0.014958 0.060984
16.20313 5.98215 8.36389 -0.003356 -0.006610 -0.009851
17.97310 8.71847 9.71694 -0.003860 -0.038815 -0.006164
18.58982 7.16349 9.69058 -0.003866 0.016051 0.005868
18.66226 5.42080 4.03855 0.010434 -0.000883 -0.014534
18.20968 4.44363 5.32022 0.006118 -0.024371 0.002272
-----------------------------------------------------------------------------------
total drift: -0.006026 -0.029026 -0.023472
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.7215076094 eV
energy without entropy= -382.7720124161 energy(sigma->0) = -382.73834254
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.675 1.511 0.014 2.199
5 0.678 1.536 0.018 2.232
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.334 1.960
8 0.672 0.958 0.318 1.948
9 0.679 0.961 0.266 1.906
10 0.684 0.997 0.239 1.920
11 0.680 0.988 0.240 1.907
12 0.668 0.986 0.354 2.009
13 0.672 0.960 0.319 1.952
14 0.674 0.967 0.276 1.916
15 0.679 0.980 0.236 1.895
16 0.680 0.981 0.237 1.898
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.944 0.010 4.198
22 1.234 2.983 0.005 4.221
23 1.241 2.952 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.209 0.006 3.189
26 0.963 2.238 0.014 3.215
27 0.982 2.206 0.016 3.203
28 0.974 2.196 0.006 3.176
29 0.961 2.240 0.014 3.215
30 0.964 2.235 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.155 0.001 0.000 0.155
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 0.161 0.004 0.000 0.165
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.161
53 0.160 0.002 0.000 0.163
54 0.147 0.006 0.000 0.153
55 0.163 0.002 0.000 0.165
56 0.164 0.003 0.000 0.167
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
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 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
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 0.166
--------------------------------------------------
tot 33.15 55.86 3.06 92.07
total amount of memory used by VASP MPI-rank0 563026. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7994. 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): 735.653
User time (sec): 659.698
System time (sec): 75.955
Elapsed time (sec): 738.096
Maximum memory used (kb): 1305452.
Average memory used (kb): N/A
Minor page faults: 381891
Major page faults: 0
Voluntary context switches: 13349