iterations/neb0_image08_iter12_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 01:00:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.362 0.526 0.424- 32 1.10 31 1.10 8 1.85 7 1.88
2 0.375 0.417 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.464 0.516 0.411- 39 1.09 38 1.09 37 1.09 8 1.83
4 0.580 0.357 0.308- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.519 0.393 0.465- 55 1.08 57 1.09 56 1.09 12 1.82
6 0.503 0.257 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.492 0.535- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.416 0.571 0.419- 20 1.65 19 1.67 3 1.83 1 1.85
9 0.238 0.476 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.182 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.234 0.327 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.576 0.389 0.426- 21 1.64 22 1.65 5 1.82 4 1.88
13 0.564 0.268 0.290- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.510 0.459- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.632 0.619 0.596- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.602 0.645 0.407- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.347 0.553 0.610- 33 0.98 7 1.65
18 0.290 0.470 0.527- 9 1.64 7 1.65
19 0.419 0.612 0.515- 40 0.97 8 1.67
20 0.417 0.620 0.330- 41 0.97 8 1.65
21 0.605 0.341 0.494- 54 0.98 12 1.64
22 0.597 0.466 0.430- 14 1.65 12 1.65
23 0.579 0.229 0.385- 61 0.97 13 1.68
24 0.593 0.231 0.210- 62 0.97 13 1.67
25 0.218 0.397 0.589- 9 1.75 10 1.75 11 1.76
26 0.235 0.340 0.411- 48 1.02 49 1.02 11 1.72
27 0.135 0.441 0.673- 50 1.02 51 1.02 10 1.73
28 0.626 0.591 0.486- 14 1.74 16 1.75 15 1.76
29 0.613 0.626 0.297- 69 1.02 70 1.02 16 1.72
30 0.685 0.639 0.633- 71 1.02 72 1.02 15 1.72
31 0.362 0.485 0.374- 1 1.10
32 0.337 0.563 0.402- 1 1.10
33 0.370 0.585 0.597- 17 0.98
34 0.372 0.376 0.522- 2 1.10
35 0.362 0.398 0.634- 2 1.10
36 0.411 0.427 0.578- 2 1.10
37 0.498 0.538 0.413- 3 1.09
38 0.464 0.483 0.353- 3 1.09
39 0.464 0.484 0.470- 3 1.09
40 0.444 0.641 0.525- 19 0.97
41 0.446 0.627 0.303- 20 0.97
42 0.232 0.522 0.635- 9 1.49
43 0.213 0.503 0.480- 9 1.49
44 0.170 0.321 0.689- 10 1.49
45 0.205 0.417 0.762- 10 1.49
46 0.280 0.306 0.550- 11 1.49
47 0.201 0.274 0.545- 11 1.49
48 0.262 0.364 0.383- 26 1.02
49 0.207 0.350 0.377- 26 1.02
50 0.135 0.489 0.697- 27 1.02
51 0.112 0.435 0.624- 27 1.02
52 0.560 0.389 0.262- 4 1.10
53 0.615 0.362 0.289- 4 1.10
54 0.602 0.294 0.476- 21 0.98
55 0.501 0.423 0.416- 5 1.08
56 0.515 0.420 0.528- 5 1.09
57 0.499 0.347 0.465- 5 1.09
58 0.493 0.204 0.262- 6 1.10
59 0.493 0.282 0.203- 6 1.10
60 0.482 0.280 0.320- 6 1.10
61 0.582 0.181 0.382- 23 0.97
62 0.580 0.227 0.152- 24 0.97
63 0.663 0.482 0.540- 14 1.49
64 0.673 0.510 0.382- 14 1.49
65 0.605 0.681 0.603- 15 1.49
66 0.616 0.566 0.658- 15 1.49
67 0.552 0.644 0.415- 16 1.50
68 0.619 0.714 0.425- 16 1.49
69 0.596 0.588 0.267- 29 1.02
70 0.644 0.630 0.273- 29 1.02
71 0.706 0.602 0.651- 30 1.02
72 0.702 0.678 0.606- 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)
0.362288340 0.525569790 0.423594760
0.375014240 0.416543530 0.569984570
0.464456130 0.515681990 0.411272990
0.579576150 0.357195140 0.308280540
0.518546640 0.393303720 0.464910440
0.502705390 0.257493640 0.266786050
0.343327750 0.492488460 0.534597800
0.416059760 0.570719290 0.418547510
0.238099950 0.476072330 0.557250470
0.182442660 0.393094620 0.680574560
0.234085780 0.327338870 0.524673480
0.576046510 0.389362170 0.425747750
0.563618210 0.268119930 0.290433660
0.641068930 0.510401350 0.458946790
0.632226010 0.619403890 0.596404280
0.601710850 0.645331580 0.407243430
0.346657020 0.552705250 0.609833560
0.290426320 0.470359060 0.526656240
0.419110950 0.612258150 0.515087070
0.417332740 0.619946340 0.330177610
0.604553270 0.341183530 0.493682360
0.597129660 0.465610050 0.430207000
0.578907020 0.229429710 0.384654500
0.593299050 0.231202620 0.210499630
0.218490640 0.397367390 0.588716500
0.235306900 0.339665970 0.411064970
0.134901660 0.441364400 0.673425800
0.625571100 0.591498740 0.486118010
0.612821520 0.626020560 0.297394980
0.684938990 0.639182010 0.632868630
0.361991550 0.485134900 0.373503220
0.337400400 0.562553130 0.401553030
0.370402530 0.584920890 0.596783530
0.371675990 0.375515440 0.521524450
0.362356090 0.398453400 0.634494440
0.410734920 0.427492990 0.578307930
0.497702800 0.538149710 0.412742790
0.463747880 0.482627050 0.353328040
0.463915100 0.483532390 0.469587540
0.444480260 0.641417310 0.524625000
0.446272350 0.627453900 0.303061650
0.232360000 0.521771240 0.635228690
0.212626830 0.502688270 0.479526770
0.169582340 0.321385960 0.688709140
0.205498110 0.417436040 0.762444300
0.279999800 0.305709030 0.549630430
0.200946740 0.273992660 0.545046800
0.261723300 0.363771790 0.383207370
0.206819020 0.350442930 0.377157020
0.134749280 0.488980580 0.697127440
0.112259820 0.435439810 0.623594740
0.560135930 0.388954800 0.262284420
0.614875980 0.362343020 0.288665920
0.601935590 0.294336120 0.475969030
0.501289250 0.423332530 0.416426450
0.514857420 0.419711600 0.528230240
0.499043830 0.347351740 0.465365800
0.493373340 0.204385750 0.262168490
0.493434290 0.281613590 0.203395030
0.482294570 0.280323330 0.319598220
0.581591380 0.181072840 0.382431040
0.580103700 0.227079690 0.151778110
0.663175080 0.481818290 0.539730830
0.672848390 0.510220310 0.382330310
0.604576580 0.681381050 0.602963960
0.615744910 0.566380720 0.657948900
0.551900540 0.644460610 0.414569130
0.618677130 0.714241720 0.425019550
0.596481460 0.587591010 0.267236130
0.644428850 0.629608680 0.273067230
0.706252270 0.601932550 0.650547880
0.701846230 0.678202840 0.605539400
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)
0.36228834 0.52556979 0.42359476
0.37501424 0.41654353 0.56998457
0.46445613 0.51568199 0.41127299
0.57957615 0.35719514 0.30828054
0.51854664 0.39330372 0.46491044
0.50270539 0.25749364 0.26678605
0.34332775 0.49248846 0.53459780
0.41605976 0.57071929 0.41854751
0.23809995 0.47607233 0.55725047
0.18244266 0.39309462 0.68057456
0.23408578 0.32733887 0.52467348
0.57604651 0.38936217 0.42574775
0.56361821 0.26811993 0.29043366
0.64106893 0.51040135 0.45894679
0.63222601 0.61940389 0.59640428
0.60171085 0.64533158 0.40724343
0.34665702 0.55270525 0.60983356
0.29042632 0.47035906 0.52665624
0.41911095 0.61225815 0.51508707
0.41733274 0.61994634 0.33017761
0.60455327 0.34118353 0.49368236
0.59712966 0.46561005 0.43020700
0.57890702 0.22942971 0.38465450
0.59329905 0.23120262 0.21049963
0.21849064 0.39736739 0.58871650
0.23530690 0.33966597 0.41106497
0.13490166 0.44136440 0.67342580
0.62557110 0.59149874 0.48611801
0.61282152 0.62602056 0.29739498
0.68493899 0.63918201 0.63286863
0.36199155 0.48513490 0.37350322
0.33740040 0.56255313 0.40155303
0.37040253 0.58492089 0.59678353
0.37167599 0.37551544 0.52152445
0.36235609 0.39845340 0.63449444
0.41073492 0.42749299 0.57830793
0.49770280 0.53814971 0.41274279
0.46374788 0.48262705 0.35332804
0.46391510 0.48353239 0.46958754
0.44448026 0.64141731 0.52462500
0.44627235 0.62745390 0.30306165
0.23236000 0.52177124 0.63522869
0.21262683 0.50268827 0.47952677
0.16958234 0.32138596 0.68870914
0.20549811 0.41743604 0.76244430
0.27999980 0.30570903 0.54963043
0.20094674 0.27399266 0.54504680
0.26172330 0.36377179 0.38320737
0.20681902 0.35044293 0.37715702
0.13474928 0.48898058 0.69712744
0.11225982 0.43543981 0.62359474
0.56013593 0.38895480 0.26228442
0.61487598 0.36234302 0.28866592
0.60193559 0.29433612 0.47596903
0.50128925 0.42333253 0.41642645
0.51485742 0.41971160 0.52823024
0.49904383 0.34735174 0.46536580
0.49337334 0.20438575 0.26216849
0.49343429 0.28161359 0.20339503
0.48229457 0.28032333 0.31959822
0.58159138 0.18107284 0.38243104
0.58010370 0.22707969 0.15177811
0.66317508 0.48181829 0.53973083
0.67284839 0.51022031 0.38233031
0.60457658 0.68138105 0.60296396
0.61574491 0.56638072 0.65794890
0.55190054 0.64446061 0.41456913
0.61867713 0.71424172 0.42501955
0.59648146 0.58759101 0.26723613
0.64442885 0.62960868 0.27306723
0.70625227 0.60193255 0.65054788
0.70184623 0.67820284 0.60553940
position of ions in cartesian coordinates (Angst):
10.86865020 10.51139580 6.35392140
11.25042720 8.33087060 8.54976855
13.93368390 10.31363980 6.16909485
17.38728450 7.14390280 4.62420810
15.55639920 7.86607440 6.97365660
15.08116170 5.14987280 4.00179075
10.29983250 9.84976920 8.01896700
12.48179280 11.41438580 6.27821265
7.14299850 9.52144660 8.35875705
5.47327980 7.86189240 10.20861840
7.02257340 6.54677740 7.87010220
17.28139530 7.78724340 6.38621625
16.90854630 5.36239860 4.35650490
19.23206790 10.20802700 6.88420185
18.96678030 12.38807780 8.94606420
18.05132550 12.90663160 6.10865145
10.39971060 11.05410500 9.14750340
8.71278960 9.40718120 7.89984360
12.57332850 12.24516300 7.72630605
12.51998220 12.39892680 4.95266415
18.13659810 6.82367060 7.40523540
17.91388980 9.31220100 6.45310500
17.36721060 4.58859420 5.76981750
17.79897150 4.62405240 3.15749445
6.55471920 7.94734780 8.83074750
7.05920700 6.79331940 6.16597455
4.04704980 8.82728800 10.10138700
18.76713300 11.82997480 7.29177015
18.38464560 12.52041120 4.46092470
20.54816970 12.78364020 9.49302945
10.85974650 9.70269800 5.60254830
10.12201200 11.25106260 6.02329545
11.11207590 11.69841780 8.95175295
11.15027970 7.51030880 7.82286675
10.87068270 7.96906800 9.51741660
12.32204760 8.54985980 8.67461895
14.93108400 10.76299420 6.19114185
13.91243640 9.65254100 5.29992060
13.91745300 9.67064780 7.04381310
13.33440780 12.82834620 7.86937500
13.38817050 12.54907800 4.54592475
6.97080000 10.43542480 9.52843035
6.37880490 10.05376540 7.19290155
5.08747020 6.42771920 10.33063710
6.16494330 8.34872080 11.43666450
8.39999400 6.11418060 8.24445645
6.02840220 5.47985320 8.17570200
7.85169900 7.27543580 5.74811055
6.20457060 7.00885860 5.65735530
4.04247840 9.77961160 10.45691160
3.36779460 8.70879620 9.35392110
16.80407790 7.77909600 3.93426630
18.44627940 7.24686040 4.32998880
18.05806770 5.88672240 7.13953545
15.03867750 8.46665060 6.24639675
15.44572260 8.39423200 7.92345360
14.97131490 6.94703480 6.98048700
14.80120020 4.08771500 3.93252735
14.80302870 5.63227180 3.05092545
14.46883710 5.60646660 4.79397330
17.44774140 3.62145680 5.73646560
17.40311100 4.54159380 2.27667165
19.89525240 9.63636580 8.09596245
20.18545170 10.20440620 5.73495465
18.13729740 13.62762100 9.04445940
18.47234730 11.32761440 9.86923350
16.55701620 12.88921220 6.21853695
18.56031390 14.28483440 6.37529325
17.89444380 11.75182020 4.00854195
19.33286550 12.59217360 4.09600845
21.18756810 12.03865100 9.75821820
21.05538690 13.56405680 9.08309100
--------------------------------------------------------------------------------------------------------
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 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2387
Maximum index for augmentation-charges 4256 (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 : 322
total energy-change (2. order) : 0.1511850E+04 (-0.4357988E+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 = 15756.07063473
-Hartree energ DENC = -21266.42532397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.50524415
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00448177
eigenvalues EBANDS = -1048.14652236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1511.84950297 eV
energy without entropy = 1511.85398474 energy(sigma->0) = 1511.85099689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1258266E+04 (-0.1180221E+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 = 15756.07063473
-Hartree energ DENC = -21266.42532397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.50524415
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01977525
eigenvalues EBANDS = -2306.43670725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.58357509 eV
energy without entropy = 253.56379985 energy(sigma->0) = 253.57698334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6114815E+03 (-0.6070961E+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 = 15756.07063473
-Hartree energ DENC = -21266.42532397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.50524415
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02318284
eigenvalues EBANDS = -2917.92165276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.89796282 eV
energy without entropy = -357.92114566 energy(sigma->0) = -357.90569044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7527790E+02 (-0.7494108E+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 = 15756.07063473
-Hartree energ DENC = -21266.42532397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.50524415
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03045711
eigenvalues EBANDS = -2993.20682387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.17585966 eV
energy without entropy = -433.20631677 energy(sigma->0) = -433.18601203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1726504E+01 (-0.1723318E+01)
number of electron 184.0000042 magnetization
augmentation part 8.2984990 magnetization
Broyden mixing:
rms(total) = 0.42855E+01 rms(broyden)= 0.42829E+01
rms(prec ) = 0.44455E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -21266.42532397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.50524415
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03058126
eigenvalues EBANDS = -2994.93345249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.90236413 eV
energy without entropy = -434.93294540 energy(sigma->0) = -434.91255789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4631504E+02 (-0.1499271E+02)
number of electron 184.0000039 magnetization
augmentation part 6.4091144 magnetization
Broyden mixing:
rms(total) = 0.20922E+01 rms(broyden)= 0.20915E+01
rms(prec ) = 0.21304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1549
1.1549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -21693.65726058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.84784247
PAW double counting = 10178.75080431 -10033.29605737
entropy T*S EENTRO = 0.04475761
eigenvalues EBANDS = -2541.58974620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.58731944 eV
energy without entropy = -388.63207704 energy(sigma->0) = -388.60223864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3557189E+01 (-0.1287378E+01)
number of electron 184.0000039 magnetization
augmentation part 6.1131788 magnetization
Broyden mixing:
rms(total) = 0.10443E+01 rms(broyden)= 0.10441E+01
rms(prec ) = 0.10693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2957
1.2957 1.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -21836.01798503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.13931223
PAW double counting = 15166.48367875 -15021.77848614
entropy T*S EENTRO = 0.04637400
eigenvalues EBANDS = -2403.21536506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.03013092 eV
energy without entropy = -385.07650492 energy(sigma->0) = -385.04558892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1428258E+01 (-0.2521589E+00)
number of electron 184.0000040 magnetization
augmentation part 6.2094789 magnetization
Broyden mixing:
rms(total) = 0.42577E+00 rms(broyden)= 0.42572E+00
rms(prec ) = 0.44393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4774
2.2765 1.0779 1.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -21906.91350610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.12437954
PAW double counting = 17459.75518320 -17315.26799905
entropy T*S EENTRO = 0.01338542
eigenvalues EBANDS = -2334.62565638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60187303 eV
energy without entropy = -383.61525845 energy(sigma->0) = -383.60633484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5520561E+00 (-0.6106101E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1800658 magnetization
Broyden mixing:
rms(total) = 0.96869E-01 rms(broyden)= 0.96801E-01
rms(prec ) = 0.11588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4096
2.2700 1.0411 1.0411 1.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -21987.37392510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29075911
PAW double counting = 19159.87348645 -19015.69165693
entropy T*S EENTRO = 0.02344656
eigenvalues EBANDS = -2257.48426737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04981695 eV
energy without entropy = -383.07326351 energy(sigma->0) = -383.05763247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5902927E-01 (-0.1436273E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1673955 magnetization
Broyden mixing:
rms(total) = 0.74895E-01 rms(broyden)= 0.74820E-01
rms(prec ) = 0.89948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3122
2.2183 1.4644 1.0526 1.0526 0.7730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -22009.45383361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87250545
PAW double counting = 19216.93041116 -19072.69851969
entropy T*S EENTRO = 0.04284532
eigenvalues EBANDS = -2235.99653664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99078768 eV
energy without entropy = -383.03363300 energy(sigma->0) = -383.00506946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.1748519E-01 (-0.4354638E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1660535 magnetization
Broyden mixing:
rms(total) = 0.71667E-01 rms(broyden)= 0.71494E-01
rms(prec ) = 0.85633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
2.2401 1.4576 1.0873 1.0873 0.8856 0.4717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -22020.38475799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06179981
PAW double counting = 19203.57996532 -19059.29912036
entropy T*S EENTRO = 0.03980490
eigenvalues EBANDS = -2225.28333449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97330249 eV
energy without entropy = -383.01310740 energy(sigma->0) = -382.98657080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.9020449E-02 (-0.7497952E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1669412 magnetization
Broyden mixing:
rms(total) = 0.47533E-01 rms(broyden)= 0.47310E-01
rms(prec ) = 0.61189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
2.1787 2.1787 1.1259 1.1259 0.9294 0.9294 0.3224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -22027.84200100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21027257
PAW double counting = 19210.09048387 -19065.78835205
entropy T*S EENTRO = 0.04219381
eigenvalues EBANDS = -2217.98921956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96428205 eV
energy without entropy = -383.00647586 energy(sigma->0) = -382.97834665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1211788E-01 (-0.4042640E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1658510 magnetization
Broyden mixing:
rms(total) = 0.33102E-01 rms(broyden)= 0.32988E-01
rms(prec ) = 0.43363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2317
2.3027 2.3027 1.1763 1.1763 1.0874 0.7474 0.7474 0.3131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -22044.94298034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51258924
PAW double counting = 19196.53093553 -19052.18208894
entropy T*S EENTRO = 0.04065085
eigenvalues EBANDS = -2201.22361082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95216417 eV
energy without entropy = -382.99281502 energy(sigma->0) = -382.96571445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.1088818E-02 (-0.3915286E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1634947 magnetization
Broyden mixing:
rms(total) = 0.30169E-01 rms(broyden)= 0.30062E-01
rms(prec ) = 0.38418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2471
2.8767 2.6090 1.0960 1.0960 0.9528 0.9528 0.9086 0.3947 0.3370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -22053.50005561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65526550
PAW double counting = 19191.81017304 -19047.44951127
entropy T*S EENTRO = 0.04050439
eigenvalues EBANDS = -2192.82196935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95325298 eV
energy without entropy = -382.99375737 energy(sigma->0) = -382.96675445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.4274563E-03 (-0.1748484E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1627507 magnetization
Broyden mixing:
rms(total) = 0.25653E-01 rms(broyden)= 0.25609E-01
rms(prec ) = 0.32026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
3.1655 2.5174 1.2195 1.2195 1.1258 1.1258 0.9677 0.8256 0.4250 0.3139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -22063.54252624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.79445608
PAW double counting = 19170.86263255 -19026.47777487
entropy T*S EENTRO = 0.04000424
eigenvalues EBANDS = -2182.94281252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95368044 eV
energy without entropy = -382.99368468 energy(sigma->0) = -382.96701519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1429536E-01 (-0.9565747E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1611214 magnetization
Broyden mixing:
rms(total) = 0.24101E-01 rms(broyden)= 0.23949E-01
rms(prec ) = 0.28125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3594
3.7046 2.4827 2.0898 1.2737 0.9673 0.9673 1.0153 1.0153 0.6483 0.4758
0.3129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -22073.29680829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.88827447
PAW double counting = 19160.26487122 -19015.87801593
entropy T*S EENTRO = 0.04157975
eigenvalues EBANDS = -2173.30021735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96797580 eV
energy without entropy = -383.00955555 energy(sigma->0) = -382.98183572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1069300E-01 (-0.1233003E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1605860 magnetization
Broyden mixing:
rms(total) = 0.19592E-01 rms(broyden)= 0.19524E-01
rms(prec ) = 0.22104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
4.2370 2.4806 2.1155 1.0646 1.0646 1.1578 1.1578 0.9253 0.9253 0.6809
0.4772 0.3135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -22080.75202279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94041681
PAW double counting = 19148.93086138 -19004.54148710
entropy T*S EENTRO = 0.04144515
eigenvalues EBANDS = -2165.91022257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97866880 eV
energy without entropy = -383.02011395 energy(sigma->0) = -382.99248385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5547251E-02 (-0.2814447E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1607411 magnetization
Broyden mixing:
rms(total) = 0.77457E-02 rms(broyden)= 0.76948E-02
rms(prec ) = 0.92695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4413
5.0755 2.4136 2.4136 1.3194 1.3194 1.0878 1.0878 0.7844 0.7844 0.9112
0.7569 0.4690 0.3134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -22083.84707522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95615681
PAW double counting = 19144.87788434 -19000.48553468
entropy T*S EENTRO = 0.04060479
eigenvalues EBANDS = -2162.83859242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98421605 eV
energy without entropy = -383.02482084 energy(sigma->0) = -382.99775098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.6926895E-02 (-0.6167093E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1610653 magnetization
Broyden mixing:
rms(total) = 0.73176E-02 rms(broyden)= 0.73065E-02
rms(prec ) = 0.84092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4737
5.6330 2.5246 2.5246 1.2865 1.2865 1.1151 1.1151 1.0630 0.8693 0.8693
0.8315 0.7258 0.4738 0.3134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -22086.35979985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96196561
PAW double counting = 19144.75151550 -19000.35693345
entropy T*S EENTRO = 0.04046268
eigenvalues EBANDS = -2160.34069376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99114294 eV
energy without entropy = -383.03160562 energy(sigma->0) = -383.00463050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.4844915E-02 (-0.7343281E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1607174 magnetization
Broyden mixing:
rms(total) = 0.34401E-02 rms(broyden)= 0.34014E-02
rms(prec ) = 0.43280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5676
6.5511 2.8659 2.2681 1.9946 1.1605 1.1605 1.2531 1.2531 0.8668 0.8668
0.9007 0.9007 0.6849 0.4744 0.3134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -22087.46470536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.96120159
PAW double counting = 19147.42766971 -19003.03304983
entropy T*S EENTRO = 0.04068565
eigenvalues EBANDS = -2159.24012995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99598786 eV
energy without entropy = -383.03667351 energy(sigma->0) = -383.00954974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6714100E-02 (-0.4366158E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1608255 magnetization
Broyden mixing:
rms(total) = 0.23095E-02 rms(broyden)= 0.22970E-02
rms(prec ) = 0.27758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5693
6.9045 3.2116 2.2023 2.2023 1.1458 1.1458 1.1886 1.1886 0.9129 0.9129
0.9200 0.9200 0.7738 0.6926 0.4744 0.3134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -22088.36986673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94815981
PAW double counting = 19150.29549163 -19005.89879570
entropy T*S EENTRO = 0.04041894
eigenvalues EBANDS = -2158.33045023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00270196 eV
energy without entropy = -383.04312090 energy(sigma->0) = -383.01617494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1908519E-02 (-0.8720865E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1607488 magnetization
Broyden mixing:
rms(total) = 0.18275E-02 rms(broyden)= 0.18259E-02
rms(prec ) = 0.21371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6081
7.1829 3.4399 2.2225 2.2225 1.4184 1.4184 1.1178 1.1178 1.1256 1.1256
0.8556 0.8556 0.9854 0.7925 0.6700 0.4746 0.3134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -22088.60004985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94566842
PAW double counting = 19151.60365108 -19007.20737552
entropy T*S EENTRO = 0.04051444
eigenvalues EBANDS = -2158.09935937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00461048 eV
energy without entropy = -383.04512492 energy(sigma->0) = -383.01811529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1918244E-02 (-0.1029880E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1607222 magnetization
Broyden mixing:
rms(total) = 0.11597E-02 rms(broyden)= 0.11587E-02
rms(prec ) = 0.13658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6726
7.7943 4.1183 2.4556 2.4556 1.5318 1.5318 1.1283 1.1283 1.0475 1.0475
0.8654 0.8654 0.9752 0.9752 0.6992 0.6992 0.3134 0.4745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -22088.72489214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94229154
PAW double counting = 19151.51026306 -19007.11435990
entropy T*S EENTRO = 0.04049424
eigenvalues EBANDS = -2157.97266585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00652872 eV
energy without entropy = -383.04702296 energy(sigma->0) = -383.02002680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9931649E-03 (-0.4376404E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1606768 magnetization
Broyden mixing:
rms(total) = 0.64107E-03 rms(broyden)= 0.63799E-03
rms(prec ) = 0.76061E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6733
7.9914 4.4015 2.4570 2.4570 1.5184 1.5184 1.1497 1.1497 1.0672 1.0672
1.0619 1.0139 1.0139 0.8576 0.8576 0.7468 0.6765 0.3134 0.4746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -22088.80816791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94079505
PAW double counting = 19151.94727709 -19007.55144778
entropy T*S EENTRO = 0.04051723
eigenvalues EBANDS = -2157.88883589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00752189 eV
energy without entropy = -383.04803912 energy(sigma->0) = -383.02102763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2684692E-03 (-0.1089691E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1606335 magnetization
Broyden mixing:
rms(total) = 0.45294E-03 rms(broyden)= 0.45090E-03
rms(prec ) = 0.56268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7198
8.3758 4.8492 2.6116 2.6116 1.5819 1.5819 1.2763 1.2763 1.1326 1.1326
1.0545 1.0545 0.8647 0.8647 0.9497 0.9497 0.3134 0.4746 0.6727 0.7674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -22088.82344074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94045052
PAW double counting = 19151.95345903 -19007.55766786
entropy T*S EENTRO = 0.04048824
eigenvalues EBANDS = -2157.87341987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00779036 eV
energy without entropy = -383.04827860 energy(sigma->0) = -383.02128644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3297724E-03 (-0.1338620E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1606500 magnetization
Broyden mixing:
rms(total) = 0.33435E-03 rms(broyden)= 0.33266E-03
rms(prec ) = 0.39302E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7124
8.4933 5.0460 2.7356 2.4279 1.8217 1.3658 1.3658 1.1540 1.1540 1.2767
1.2767 1.0712 1.0712 0.8614 0.8614 0.3134 0.4746 0.9330 0.8552 0.6712
0.7304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -22088.82619366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94006828
PAW double counting = 19151.44865930 -19007.05286473
entropy T*S EENTRO = 0.04051645
eigenvalues EBANDS = -2157.87064609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00812013 eV
energy without entropy = -383.04863658 energy(sigma->0) = -383.02162561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1041796E-03 (-0.3337772E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1606527 magnetization
Broyden mixing:
rms(total) = 0.19868E-03 rms(broyden)= 0.19860E-03
rms(prec ) = 0.24539E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7693
8.7197 5.4549 3.1380 2.4676 2.3099 1.5748 1.5748 1.1424 1.1424 1.2504
1.2504 0.3134 0.8679 0.8679 0.4746 1.0429 1.0429 0.9990 0.9302 0.9302
0.6725 0.7578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -22088.83576968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94046473
PAW double counting = 19151.42578040 -19007.03005051
entropy T*S EENTRO = 0.04050436
eigenvalues EBANDS = -2157.86149393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00822431 eV
energy without entropy = -383.04872866 energy(sigma->0) = -383.02172576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1030481E-03 (-0.4527332E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1606538 magnetization
Broyden mixing:
rms(total) = 0.13623E-03 rms(broyden)= 0.13592E-03
rms(prec ) = 0.15791E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7539
8.7901 5.6241 3.3109 2.4341 1.9790 1.9790 1.1709 1.1709 1.2691 1.2691
1.3640 0.3134 1.0350 1.0350 0.8632 0.8632 1.1828 1.0884 0.4746 0.8532
0.8532 0.6726 0.7442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -22088.82732892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94032617
PAW double counting = 19151.19510194 -19006.79936064
entropy T*S EENTRO = 0.04049020
eigenvalues EBANDS = -2157.86989643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00832736 eV
energy without entropy = -383.04881756 energy(sigma->0) = -383.02182409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1679137E-04 (-0.1000201E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1606544 magnetization
Broyden mixing:
rms(total) = 0.10570E-03 rms(broyden)= 0.10540E-03
rms(prec ) = 0.12389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7668
8.7914 5.8198 3.4140 2.4254 1.9482 1.8346 1.8346 1.4378 1.4378 1.1646
1.1646 1.1283 1.1283 1.1443 1.1443 0.8653 0.8653 0.3134 0.4746 0.8971
0.8971 0.8455 0.6716 0.7554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -22088.82615515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94029202
PAW double counting = 19151.22787408 -19006.83209327
entropy T*S EENTRO = 0.04048190
eigenvalues EBANDS = -2157.87108404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00834415 eV
energy without entropy = -383.04882605 energy(sigma->0) = -383.02183811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2128793E-04 (-0.1213228E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1606414 magnetization
Broyden mixing:
rms(total) = 0.12397E-03 rms(broyden)= 0.12381E-03
rms(prec ) = 0.13459E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7902
8.8550 6.2536 3.9601 2.5994 2.3804 1.6797 1.6797 1.2398 1.2398 1.4423
1.4423 1.1438 1.1438 0.3134 1.0596 1.0596 0.8636 0.8636 0.4746 0.8831
0.8831 0.9346 0.9346 0.6719 0.7535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -22088.82256822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94029448
PAW double counting = 19151.27835566 -19006.88258312
entropy T*S EENTRO = 0.04048066
eigenvalues EBANDS = -2157.87468521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00836544 eV
energy without entropy = -383.04884609 energy(sigma->0) = -383.02185899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1014724E-04 (-0.5315003E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1606406 magnetization
Broyden mixing:
rms(total) = 0.81671E-04 rms(broyden)= 0.81586E-04
rms(prec ) = 0.89859E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7748
8.8994 6.3850 4.1847 2.6385 2.5009 1.3013 1.3013 1.7135 1.4419 1.4419
1.4772 1.1338 1.1338 0.3134 1.0728 1.0728 0.8646 0.8646 0.4746 1.0451
0.9136 0.9136 0.8451 0.8107 0.6719 0.7277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -22088.82271778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94033020
PAW double counting = 19151.25703861 -19006.86128068
entropy T*S EENTRO = 0.04047576
eigenvalues EBANDS = -2157.87456201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00837558 eV
energy without entropy = -383.04885134 energy(sigma->0) = -383.02186750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3395364E-05 (-0.3085467E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1606406 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15756.07063473
-Hartree energ DENC = -22088.82171299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94031264
PAW double counting = 19151.25827594 -19006.86251582
entropy T*S EENTRO = 0.04047513
eigenvalues EBANDS = -2157.87555421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00837898 eV
energy without entropy = -383.04885411 energy(sigma->0) = -383.02187069
--------------------------------------------------------------------------------------------------------
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 -57.6406 2 -57.5533 3 -57.7059 4 -57.7163 5 -57.3717
6 -58.0476 7 -93.2081 8 -93.3434 9 -93.3104 10 -93.0273
11 -92.9814 12 -93.1411 13 -93.6080 14 -93.3333 15 -93.0400
16 -93.2018 17 -79.5024 18 -79.9415 19 -80.4310 20 -80.1200
21 -79.4906 22 -79.9708 23 -80.5099 24 -80.2932 25 -72.1949
26 -72.3764 27 -72.5212 28 -72.1760 29 -72.6537 30 -72.4087
31 -41.7604 32 -41.7212 33 -43.5549 34 -41.3649 35 -41.3087
36 -41.3873 37 -41.7363 38 -41.8421 39 -41.7649 40 -44.7835
41 -44.5564 42 -40.0691 43 -39.9705 44 -40.0286 45 -40.0272
46 -39.9409 47 -40.0167 48 -43.0863 49 -43.1014 50 -43.2133
51 -43.2287 52 -41.8609 53 -41.7609 54 -43.6346 55 -41.6321
56 -41.4687 57 -41.5217 58 -41.8279 59 -41.8834 60 -41.8210
61 -44.8156 62 -44.7274 63 -40.0828 64 -40.0492 65 -40.1059
66 -40.0644 67 -40.1623 68 -40.1768 69 -43.3570 70 -43.3211
71 -43.1414 72 -43.1521
E-fermi : -5.3685 XC(G=0): -1.0288 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0716 2.00000
2 -24.9573 2.00000
3 -24.5104 2.00000
4 -24.4397 2.00000
5 -24.2825 2.00000
6 -24.2352 2.00000
7 -23.7583 2.00000
8 -23.7115 2.00000
9 -20.8346 2.00000
10 -20.7039 2.00000
11 -20.5771 2.00000
12 -20.5199 2.00000
13 -19.8216 2.00000
14 -19.7519 2.00000
15 -17.5302 2.00000
16 -17.3161 2.00000
17 -16.9919 2.00000
18 -16.7468 2.00000
19 -16.4808 2.00000
20 -16.3314 2.00000
21 -13.7606 2.00000
22 -13.7421 2.00000
23 -13.4707 2.00000
24 -13.3466 2.00000
25 -13.0336 2.00000
26 -12.9924 2.00000
27 -12.5453 2.00000
28 -12.4439 2.00000
29 -12.4128 2.00000
30 -12.3598 2.00000
31 -11.8185 2.00000
32 -11.7862 2.00000
33 -11.7253 2.00000
34 -11.6307 2.00000
35 -11.5549 2.00000
36 -11.4948 2.00000
37 -10.7534 2.00000
38 -10.6734 2.00000
39 -10.3943 2.00000
40 -10.3404 2.00000
41 -10.1519 2.00000
42 -10.0315 2.00000
43 -9.9027 2.00000
44 -9.8602 2.00000
45 -9.8282 2.00000
46 -9.8255 2.00000
47 -9.7511 2.00000
48 -9.6571 2.00000
49 -9.5486 2.00000
50 -9.5182 2.00000
51 -9.4561 2.00000
52 -9.3833 2.00000
53 -9.2803 2.00000
54 -9.2084 2.00000
55 -9.1515 2.00000
56 -9.0585 2.00000
57 -8.8614 2.00000
58 -8.8325 2.00000
59 -8.7780 2.00000
60 -8.6688 2.00000
61 -8.6259 2.00000
62 -8.4706 2.00000
63 -8.3409 2.00000
64 -8.2833 2.00000
65 -8.2439 2.00000
66 -8.1824 2.00000
67 -8.0651 2.00000
68 -7.9684 2.00000
69 -7.8531 2.00000
70 -7.8025 2.00000
71 -7.7573 2.00000
72 -7.5879 2.00000
73 -7.4954 2.00000
74 -7.4099 2.00000
75 -7.3292 2.00000
76 -7.2773 2.00000
77 -7.2418 2.00000
78 -7.2171 2.00000
79 -7.0984 2.00000
80 -7.0458 2.00000
81 -6.8797 2.00000
82 -6.8273 2.00000
83 -6.7442 2.00000
84 -6.5085 2.00000
85 -6.2881 2.00000
86 -6.2831 2.00000
87 -6.0732 2.00001
88 -5.9439 2.00037
89 -5.8305 2.00518
90 -5.5961 2.06832
91 -5.5541 2.03190
92 -5.5015 1.89423
93 -0.9577 -0.00000
94 -0.6881 -0.00000
95 -0.5894 -0.00000
96 -0.4807 -0.00000
97 -0.3115 -0.00000
98 -0.2733 -0.00000
99 -0.1066 -0.00000
100 -0.0132 0.00000
101 0.0520 0.00000
102 0.1733 0.00000
103 0.2040 0.00000
104 0.2408 0.00000
105 0.2833 0.00000
106 0.3399 0.00000
107 0.3998 0.00000
108 0.4243 0.00000
109 0.4877 0.00000
110 0.5263 0.00000
111 0.5344 0.00000
112 0.5694 0.00000
113 0.6249 0.00000
114 0.6740 0.00000
115 0.7034 0.00000
116 0.7252 0.00000
117 0.7451 0.00000
118 0.7874 0.00000
119 0.8171 0.00000
120 0.8570 0.00000
121 0.8663 0.00000
122 0.8894 0.00000
123 0.9054 0.00000
124 0.9359 0.00000
125 0.9826 0.00000
126 1.0309 0.00000
127 1.0562 0.00000
128 1.0694 0.00000
129 1.0893 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
10.184 13.542 0.000 -0.003 -0.001 -0.001 0.011 0.005
13.542 18.006 0.001 -0.004 -0.002 -0.002 0.014 0.006
0.000 0.001 -4.319 -0.002 0.003 8.451 0.004 -0.005
-0.003 -0.004 -0.002 -4.315 -0.001 0.004 8.443 0.002
-0.001 -0.002 0.003 -0.001 -4.315 -0.005 0.002 8.443
-0.001 -0.002 8.451 0.004 -0.005 -18.672 -0.008 0.009
0.011 0.014 0.004 8.443 0.002 -0.008 -18.656 -0.004
0.005 0.006 -0.005 0.002 8.443 0.009 -0.004 -18.656
total augmentation occupancy for first ion, spin component: 1
7.309 -3.105 0.037 -0.196 -0.114 0.006 -0.031 -0.018
-3.105 1.345 -0.027 0.159 0.086 -0.003 0.017 0.010
0.037 -0.027 1.595 -0.006 0.005 0.138 0.004 -0.005
-0.196 0.159 -0.006 1.604 -0.006 0.004 0.129 0.002
-0.114 0.086 0.005 -0.006 1.605 -0.005 0.002 0.129
0.006 -0.003 0.138 0.004 -0.005 0.012 0.001 -0.001
-0.031 0.017 0.004 0.129 0.002 0.001 0.011 0.000
-0.018 0.010 -0.005 0.002 0.129 -0.001 0.000 0.011
------------------------ 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 3076.88805 5829.61901 6849.55109 1256.27433 1100.93976 -1022.44693
Hartree 5128.94449 7866.09900 9093.76446 1031.77938 936.48702 -974.45024
E(xc) -724.83974 -724.34455 -724.95242 0.61932 0.42006 0.03449
Local -10185.17167-15659.68319-17948.00853 -2245.34780 -2023.09287 2009.49513
n-local -63.31251 -64.18880 -65.96132 1.00354 0.43446 0.60729
augment 10.02502 9.36975 11.77277 -2.24059 -0.58584 -0.50010
Kinetic 2737.93347 2724.15169 2761.29543 -45.60377 -15.49140 -11.93984
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7701484 -6.2143473 -9.7757726 -3.5155841 -0.8888056 0.7997958
in kB -1.2052198 -1.1062763 -1.7402801 -0.6258432 -0.1582249 0.1423794
external PRESSURE = -1.3505921 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.316E+02 0.103E+03 -.192E+02 0.311E+02 -.111E+03 0.172E+02 0.530E+00 0.785E+01 0.205E+01 -.879E-05 0.222E-04 0.310E-04
0.314E+02 -.856E+01 0.343E+02 -.344E+02 0.120E+02 -.386E+02 0.282E+01 -.321E+01 0.384E+01 0.356E-04 0.107E-05 0.245E-04
0.936E+01 -.103E+02 -.763E+02 -.983E+01 0.129E+02 0.813E+02 0.552E+00 -.266E+01 -.476E+01 0.242E-04 -.751E-05 -.401E-06
0.441E+02 0.653E+02 -.195E+02 -.469E+02 -.704E+02 0.198E+02 0.304E+01 0.457E+01 -.296E-01 0.358E-04 0.240E-04 0.242E-04
0.364E+02 0.779E+02 0.169E+02 -.378E+02 -.830E+02 -.173E+02 0.142E+01 0.518E+01 0.337E+00 0.141E-04 -.478E-06 0.183E-04
0.352E+02 -.600E+01 0.695E+02 -.366E+02 0.832E+01 -.741E+02 0.142E+01 -.233E+01 0.460E+01 0.605E-05 0.384E-04 -.139E-04
0.565E+02 0.619E+01 -.217E+02 -.595E+02 -.398E+01 0.256E+02 0.304E+01 -.221E+01 -.386E+01 0.172E-05 0.272E-04 0.364E-04
-.228E+02 0.128E+03 -.134E+02 0.236E+02 -.136E+03 0.133E+02 -.776E+00 0.825E+01 0.857E-01 -.580E-05 0.288E-04 0.298E-04
0.151E+02 0.311E+02 0.111E+03 -.183E+02 -.320E+02 -.119E+03 0.317E+01 0.828E+00 0.763E+01 -.166E-04 0.175E-04 -.821E-05
-.586E+02 0.207E+02 -.401E+02 0.600E+02 -.220E+02 0.425E+02 -.137E+01 0.124E+01 -.248E+01 -.276E-04 0.498E-04 -.146E-04
-.710E+02 0.127E+01 0.336E+02 0.730E+02 -.129E+01 -.359E+02 -.197E+01 0.639E-02 0.236E+01 -.453E-04 0.525E-04 0.207E-04
0.111E+02 -.527E+02 -.265E+02 -.128E+02 0.552E+02 0.268E+02 0.169E+01 -.254E+01 -.271E+00 0.385E-04 -.439E-04 -.472E-04
0.206E+00 0.129E+02 -.526E+02 -.124E+01 -.151E+02 0.545E+02 0.104E+01 0.219E+01 -.194E+01 0.289E-04 0.327E-04 -.557E-04
0.253E+02 -.380E+02 0.170E+01 -.283E+02 0.380E+02 -.147E+01 0.298E+01 0.914E-02 -.224E+00 0.563E-04 -.220E-05 -.145E-05
-.229E+02 -.655E+02 0.804E+00 0.239E+02 0.683E+02 -.274E+00 -.102E+01 -.286E+01 -.531E+00 -.126E-04 -.678E-04 0.941E-06
0.178E+02 0.311E+02 0.668E+02 -.213E+02 -.365E+02 -.701E+02 0.351E+01 0.536E+01 0.325E+01 -.558E-05 0.627E-06 0.133E-04
-.899E+02 -.258E+02 0.536E+02 0.966E+02 0.264E+02 -.562E+02 -.665E+01 -.589E+00 0.263E+01 -.112E-04 -.420E-05 0.254E-04
-.793E+02 0.414E+02 -.380E+02 0.838E+02 -.466E+02 0.400E+02 -.450E+01 0.525E+01 -.199E+01 -.200E-03 0.166E-03 -.988E-04
-.679E+02 -.733E+02 0.138E+02 0.715E+02 0.789E+02 -.166E+02 -.356E+01 -.557E+01 0.280E+01 -.175E-03 -.210E-03 0.617E-04
-----------------------------------------------------------------------------------------------
-.404E+02 0.189E+02 0.942E+02 -.142E-12 0.369E-12 -.338E-12 0.404E+02 -.189E+02 -.942E+02 0.339E-02 0.209E-02 0.801E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86865 10.51140 6.35392 -0.121342 0.059625 -0.010412
11.25043 8.33087 8.54977 0.005817 -0.000798 -0.005098
13.93368 10.31364 6.16909 0.276192 -0.167497 0.078539
17.38728 7.14390 4.62421 0.084358 -0.029502 -0.053983
15.55640 7.86607 6.97366 -0.382284 0.027868 -0.130903
15.08116 5.14987 4.00179 0.004541 0.004843 0.001728
10.29983 9.84977 8.01897 -0.018179 -0.013977 0.026370
12.48179 11.41439 6.27821 0.116733 0.046913 -0.097550
7.14300 9.52145 8.35876 -0.014392 -0.015130 -0.000364
5.47328 7.86189 10.20862 0.007187 -0.012817 -0.000703
7.02257 6.54678 7.87010 -0.007038 0.013256 0.003361
17.28140 7.78724 6.38622 0.218108 -0.129168 0.051255
16.90855 5.36240 4.35650 -0.007511 -0.029154 -0.010024
19.23207 10.20803 6.88420 -0.026079 -0.005161 0.033649
18.96678 12.38808 8.94606 -0.053478 -0.017426 0.048553
18.05133 12.90663 6.10865 -0.006583 -0.016335 -0.024071
10.39971 11.05411 9.14750 -0.009283 0.005989 0.006364
8.71279 9.40718 7.89984 0.038060 0.004212 -0.004537
12.57333 12.24516 7.72631 -0.194109 0.228817 0.110944
12.51998 12.39893 4.95266 -0.266580 0.448381 -0.229556
18.13660 6.82367 7.40524 0.544842 -0.148145 0.074778
17.91389 9.31220 6.45311 0.061203 0.003770 0.024655
17.36721 4.58859 5.76982 0.000965 -0.001841 -0.009329
17.79897 4.62405 3.15749 0.008694 0.002433 -0.013107
6.55472 7.94735 8.83075 -0.004303 -0.000640 -0.005619
7.05921 6.79332 6.16597 -0.001554 -0.004237 -0.002002
4.04705 8.82729 10.10139 0.004343 0.000027 0.002401
18.76713 11.82997 7.29177 -0.016496 0.005468 -0.067121
18.38465 12.52041 4.46092 0.031088 -0.031660 -0.002303
20.54817 12.78364 9.49303 -0.003758 0.021413 0.013755
10.85975 9.70270 5.60255 0.045073 0.056595 0.003193
10.12201 11.25106 6.02330 -0.204122 0.003566 -0.027569
11.11208 11.69842 8.95175 0.001151 0.000298 0.008818
11.15028 7.51031 7.82287 0.001110 -0.000005 0.001646
10.87068 7.96907 9.51742 -0.003144 0.005070 -0.003215
12.32205 8.54986 8.67462 -0.006797 -0.000857 -0.006296
14.93108 10.76299 6.19114 0.085776 0.398289 -0.047295
13.91244 9.65254 5.29992 -0.198957 -0.048257 -0.292125
13.91745 9.67065 7.04381 -0.176024 -0.168366 0.310222
13.33441 12.82835 7.86938 0.023276 0.042012 0.016065
13.38817 12.54908 4.54592 -0.057295 0.010529 0.033139
6.97080 10.43542 9.52843 0.000784 0.000165 -0.001925
6.37880 10.05377 7.19290 -0.001248 0.000482 -0.003275
5.08747 6.42772 10.33064 0.001193 -0.001149 0.005293
6.16494 8.34872 11.43666 0.002733 0.006513 0.001404
8.39999 6.11418 8.24446 0.006488 -0.003509 -0.000948
6.02840 5.47985 8.17570 -0.005703 -0.007443 0.000535
7.85170 7.27544 5.74811 -0.002403 -0.000609 -0.000389
6.20457 7.00886 5.65736 -0.000389 0.000755 -0.000262
4.04248 9.77961 10.45691 -0.001441 -0.000680 -0.003273
3.36779 8.70880 9.35392 0.000947 0.000530 0.002331
16.80408 7.77910 3.93427 0.014074 0.007932 0.058923
18.44628 7.24686 4.32999 0.026044 -0.014930 -0.066318
18.05807 5.88672 7.13954 0.076227 -0.177719 0.040074
15.03868 8.46665 6.24640 -0.188904 0.264692 -0.398359
15.44572 8.39423 7.92345 0.082644 -0.090351 0.283710
14.97131 6.94703 6.98049 0.208365 -0.531299 0.271154
14.80120 4.08772 3.93253 0.008776 -0.004386 0.002463
14.80303 5.63227 3.05093 -0.003538 -0.000515 0.006058
14.46884 5.60647 4.79397 0.000432 -0.000959 0.002040
17.44774 3.62146 5.73647 0.005910 0.015550 -0.001483
17.40311 4.54159 2.27667 -0.000141 0.001279 0.001163
19.89525 9.63637 8.09596 -0.023236 -0.005279 -0.032637
20.18545 10.20441 5.73495 -0.023463 -0.014389 0.001509
18.13730 13.62762 9.04446 0.011167 -0.003041 -0.016149
18.47235 11.32761 9.86923 0.007084 -0.001290 -0.004317
16.55702 12.88921 6.21854 0.013511 0.002196 0.005107
18.56031 14.28483 6.37529 -0.005386 -0.019270 0.000126
17.89444 11.75182 4.00854 -0.013078 0.014264 0.008762
19.33287 12.59217 4.09601 -0.024269 0.007423 0.023060
21.18757 12.03865 9.75822 0.022507 -0.008979 0.005100
21.05539 13.56406 9.08309 0.025105 0.015612 0.004271
-----------------------------------------------------------------------------------
total drift: 0.019277 -0.026393 -0.003355
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0083789781 eV
energy without entropy= -383.0488541097 energy(sigma->0) = -383.02187069
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.499 0.013 2.183
2 0.672 1.504 0.017 2.193
3 0.679 1.535 0.018 2.233
4 0.672 1.493 0.013 2.179
5 0.679 1.543 0.018 2.240
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.960
8 0.676 0.986 0.337 1.999
9 0.675 0.965 0.273 1.912
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.895
12 0.671 0.979 0.349 1.999
13 0.672 0.958 0.318 1.948
14 0.674 0.964 0.270 1.908
15 0.678 0.983 0.239 1.899
16 0.679 0.977 0.238 1.894
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.242 2.954 0.010 4.206
20 1.244 2.950 0.011 4.205
21 1.245 2.954 0.011 4.210
22 1.236 2.970 0.005 4.211
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.234 0.014 3.211
30 0.963 2.238 0.014 3.215
31 0.159 0.002 0.000 0.161
32 0.159 0.002 0.000 0.161
33 0.149 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 0.162 0.002 0.000 0.164
38 0.164 0.002 0.000 0.166
39 0.165 0.002 0.000 0.168
40 0.154 0.006 0.000 0.161
41 0.154 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 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
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 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.150 0.006 0.000 0.156
55 0.168 0.003 0.000 0.171
56 0.163 0.002 0.000 0.165
57 0.163 0.002 0.000 0.166
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.14 55.91 3.07 92.12
total amount of memory used by VASP MPI-rank0 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 306.687
User time (sec): 302.016
System time (sec): 4.671
Elapsed time (sec): 306.820
Maximum memory used (kb): 2923892.
Average memory used (kb): N/A
Minor page faults: 254667
Major page faults: 0
Voluntary context switches: 3364