./iterations/neb0_image05_iter19_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 01:38:11
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 0.357 0.541 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.369 0.432 0.569- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.461 0.526 0.412- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.585 0.342 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.522 0.383 0.463- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.508 0.242 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.338 0.507 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.412 0.583 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.232 0.491 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.177 0.408 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.228 0.342 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.581 0.375 0.426- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.569 0.253 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.647 0.495 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.638 0.604 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.607 0.630 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.341 0.568 0.609- 33 0.98 7 1.65
18 0.285 0.486 0.526- 9 1.64 7 1.65
19 0.413 0.627 0.514- 40 0.97 8 1.68
20 0.412 0.634 0.330- 41 0.97 8 1.66
21 0.609 0.327 0.494- 54 0.98 12 1.65
22 0.603 0.451 0.431- 14 1.65 12 1.65
23 0.585 0.214 0.385- 61 0.97 13 1.68
24 0.599 0.216 0.211- 62 0.97 13 1.67
25 0.213 0.412 0.588- 9 1.75 10 1.75 11 1.76
26 0.230 0.355 0.410- 49 1.02 48 1.02 11 1.72
27 0.129 0.456 0.673- 51 1.02 50 1.02 10 1.73
28 0.631 0.577 0.487- 14 1.74 16 1.75 15 1.76
29 0.619 0.611 0.298- 69 1.02 70 1.02 16 1.72
30 0.691 0.624 0.634- 72 1.02 71 1.02 15 1.72
31 0.356 0.500 0.373- 1 1.10
32 0.332 0.578 0.401- 1 1.10
33 0.365 0.600 0.596- 17 0.98
34 0.366 0.390 0.521- 2 1.10
35 0.357 0.413 0.634- 2 1.10
36 0.405 0.442 0.577- 2 1.10
37 0.493 0.553 0.412- 3 1.10
38 0.459 0.495 0.351- 3 1.10
39 0.461 0.492 0.470- 3 1.10
40 0.439 0.656 0.524- 19 0.97
41 0.441 0.642 0.302- 20 0.97
42 0.227 0.537 0.634- 9 1.49
43 0.207 0.518 0.479- 9 1.49
44 0.164 0.336 0.688- 10 1.49
45 0.200 0.432 0.762- 10 1.49
46 0.274 0.321 0.549- 11 1.49
47 0.195 0.289 0.544- 11 1.49
48 0.256 0.379 0.382- 26 1.02
49 0.201 0.365 0.376- 26 1.02
50 0.129 0.504 0.696- 27 1.02
51 0.107 0.450 0.623- 27 1.02
52 0.566 0.374 0.263- 4 1.10
53 0.621 0.347 0.290- 4 1.10
54 0.608 0.279 0.477- 21 0.98
55 0.503 0.416 0.418- 5 1.10
56 0.520 0.406 0.530- 5 1.10
57 0.505 0.335 0.465- 5 1.10
58 0.499 0.189 0.263- 6 1.10
59 0.499 0.267 0.204- 6 1.10
60 0.488 0.265 0.320- 6 1.10
61 0.587 0.166 0.383- 23 0.97
62 0.586 0.212 0.153- 24 0.97
63 0.669 0.467 0.540- 14 1.49
64 0.679 0.495 0.383- 14 1.49
65 0.610 0.666 0.604- 15 1.49
66 0.621 0.551 0.659- 15 1.49
67 0.558 0.630 0.415- 16 1.50
68 0.624 0.699 0.426- 16 1.49
69 0.602 0.573 0.268- 29 1.02
70 0.650 0.615 0.274- 29 1.02
71 0.712 0.587 0.651- 30 1.02
72 0.708 0.663 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)
0.356626300 0.540539500 0.422732650
0.369284520 0.431507040 0.569167220
0.460628850 0.526029300 0.412006170
0.585308450 0.342199340 0.309158000
0.521674820 0.383286480 0.463097410
0.508446030 0.242474870 0.267656660
0.337592300 0.507460290 0.533792190
0.411605950 0.583269200 0.418303690
0.232325960 0.491078140 0.556413590
0.176723820 0.408079260 0.679750650
0.228352460 0.342386060 0.523887990
0.580784400 0.375394510 0.426280970
0.569337870 0.253119710 0.291232900
0.646871700 0.495485080 0.459825230
0.637877940 0.604329520 0.597321250
0.607429490 0.630239000 0.407928290
0.340894380 0.567718730 0.609007340
0.284689620 0.485572550 0.525792110
0.413453300 0.627131040 0.513841250
0.412020020 0.634012390 0.330327650
0.609477990 0.326515500 0.494258210
0.603103170 0.450777520 0.431092730
0.584634080 0.214483770 0.385488120
0.599053160 0.216113020 0.211356690
0.212755010 0.412367640 0.587888150
0.229538180 0.354863470 0.410307860
0.129213490 0.456405070 0.672581810
0.631331640 0.576583830 0.486760350
0.618554630 0.610913440 0.298342300
0.690739050 0.624203820 0.633810470
0.356273480 0.500090090 0.372701950
0.331639090 0.577575840 0.400703880
0.364684860 0.599898090 0.595942320
0.365958220 0.390483940 0.520696850
0.356622830 0.413426590 0.633679210
0.404996750 0.442470040 0.577431750
0.492619290 0.553020960 0.411576640
0.459191340 0.495034950 0.351392500
0.461251640 0.492200120 0.469598450
0.438762210 0.656404650 0.523876770
0.440581500 0.642398320 0.302042870
0.226606380 0.536768600 0.634419120
0.206854470 0.517690580 0.478633910
0.163853140 0.336358930 0.687920330
0.199789260 0.432431010 0.761641140
0.274281790 0.320665450 0.548769920
0.195223320 0.288957410 0.544208660
0.256010760 0.378763250 0.382327100
0.201068510 0.365459530 0.376289440
0.129034400 0.504024840 0.696287770
0.106556830 0.450417670 0.622825760
0.565868160 0.373955540 0.263223480
0.620611680 0.347310470 0.289543840
0.607626390 0.279459570 0.476710310
0.502928590 0.415887320 0.417869950
0.520135720 0.405617260 0.530249990
0.504621960 0.334586750 0.465489730
0.499148420 0.189343650 0.263032690
0.499153800 0.266600610 0.204284730
0.488016040 0.265316620 0.320441050
0.587346960 0.166164050 0.383228110
0.585862980 0.212081790 0.152660740
0.668892690 0.466849170 0.540412200
0.678581460 0.495210120 0.383077960
0.610349060 0.666307570 0.603718520
0.621488150 0.551340160 0.658708270
0.557664810 0.629549520 0.415425960
0.624406120 0.699141170 0.425780530
0.602152800 0.572626850 0.268088690
0.650175920 0.614596470 0.273907760
0.712022600 0.586913010 0.651404580
0.707589030 0.663188720 0.606450970
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)
0.35662630 0.54053950 0.42273265
0.36928452 0.43150704 0.56916722
0.46062885 0.52602930 0.41200617
0.58530845 0.34219934 0.30915800
0.52167482 0.38328648 0.46309741
0.50844603 0.24247487 0.26765666
0.33759230 0.50746029 0.53379219
0.41160595 0.58326920 0.41830369
0.23232596 0.49107814 0.55641359
0.17672382 0.40807926 0.67975065
0.22835246 0.34238606 0.52388799
0.58078440 0.37539451 0.42628097
0.56933787 0.25311971 0.29123290
0.64687170 0.49548508 0.45982523
0.63787794 0.60432952 0.59732125
0.60742949 0.63023900 0.40792829
0.34089438 0.56771873 0.60900734
0.28468962 0.48557255 0.52579211
0.41345330 0.62713104 0.51384125
0.41202002 0.63401239 0.33032765
0.60947799 0.32651550 0.49425821
0.60310317 0.45077752 0.43109273
0.58463408 0.21448377 0.38548812
0.59905316 0.21611302 0.21135669
0.21275501 0.41236764 0.58788815
0.22953818 0.35486347 0.41030786
0.12921349 0.45640507 0.67258181
0.63133164 0.57658383 0.48676035
0.61855463 0.61091344 0.29834230
0.69073905 0.62420382 0.63381047
0.35627348 0.50009009 0.37270195
0.33163909 0.57757584 0.40070388
0.36468486 0.59989809 0.59594232
0.36595822 0.39048394 0.52069685
0.35662283 0.41342659 0.63367921
0.40499675 0.44247004 0.57743175
0.49261929 0.55302096 0.41157664
0.45919134 0.49503495 0.35139250
0.46125164 0.49220012 0.46959845
0.43876221 0.65640465 0.52387677
0.44058150 0.64239832 0.30204287
0.22660638 0.53676860 0.63441912
0.20685447 0.51769058 0.47863391
0.16385314 0.33635893 0.68792033
0.19978926 0.43243101 0.76164114
0.27428179 0.32066545 0.54876992
0.19522332 0.28895741 0.54420866
0.25601076 0.37876325 0.38232710
0.20106851 0.36545953 0.37628944
0.12903440 0.50402484 0.69628777
0.10655683 0.45041767 0.62282576
0.56586816 0.37395554 0.26322348
0.62061168 0.34731047 0.28954384
0.60762639 0.27945957 0.47671031
0.50292859 0.41588732 0.41786995
0.52013572 0.40561726 0.53024999
0.50462196 0.33458675 0.46548973
0.49914842 0.18934365 0.26303269
0.49915380 0.26660061 0.20428473
0.48801604 0.26531662 0.32044105
0.58734696 0.16616405 0.38322811
0.58586298 0.21208179 0.15266074
0.66889269 0.46684917 0.54041220
0.67858146 0.49521012 0.38307796
0.61034906 0.66630757 0.60371852
0.62148815 0.55134016 0.65870827
0.55766481 0.62954952 0.41542596
0.62440612 0.69914117 0.42578053
0.60215280 0.57262685 0.26808869
0.65017592 0.61459647 0.27390776
0.71202260 0.58691301 0.65140458
0.70758903 0.66318872 0.60645097
position of ions in cartesian coordinates (Angst):
10.69878900 10.81079000 6.34098975
11.07853560 8.63014080 8.53750830
13.81886550 10.52058600 6.18009255
17.55925350 6.84398680 4.63737000
15.65024460 7.66572960 6.94646115
15.25338090 4.84949740 4.01484990
10.12776900 10.14920580 8.00688285
12.34817850 11.66538400 6.27455535
6.96977880 9.82156280 8.34620385
5.30171460 8.16158520 10.19625975
6.85057380 6.84772120 7.85831985
17.42353200 7.50789020 6.39421455
17.08013610 5.06239420 4.36849350
19.40615100 9.90970160 6.89737845
19.13633820 12.08659040 8.95981875
18.22288470 12.60478000 6.11892435
10.22683140 11.35437460 9.13511010
8.54068860 9.71145100 7.88688165
12.40359900 12.54262080 7.70761875
12.36060060 12.68024780 4.95491475
18.28433970 6.53031000 7.41387315
18.09309510 9.01555040 6.46639095
17.53902240 4.28967540 5.78232180
17.97159480 4.32226040 3.17035035
6.38265030 8.24735280 8.81832225
6.88614540 7.09726940 6.15461790
3.87640470 9.12810140 10.08872715
18.93994920 11.53167660 7.30140525
18.55663890 12.21826880 4.47513450
20.72217150 12.48407640 9.50715705
10.68820440 10.00180180 5.59052925
9.94917270 11.55151680 6.01055820
10.94054580 11.99796180 8.93913480
10.97874660 7.80967880 7.81045275
10.69868490 8.26853180 9.50518815
12.14990250 8.84940080 8.66147625
14.77857870 11.06041920 6.17364960
13.77574020 9.90069900 5.27088750
13.83754920 9.84400240 7.04397675
13.16286630 13.12809300 7.85815155
13.21744500 12.84796640 4.53064305
6.79819140 10.73537200 9.51628680
6.20563410 10.35381160 7.17950865
4.91559420 6.72717860 10.31880495
5.99367780 8.64862020 11.42461710
8.22845370 6.41330900 8.23154880
5.85669960 5.77914820 8.16312990
7.68032280 7.57526500 5.73490650
6.03205530 7.30919060 5.64434160
3.87103200 10.08049680 10.44431655
3.19670490 9.00835340 9.34238640
16.97604480 7.47911080 3.94835220
18.61835040 6.94620940 4.34315760
18.22879170 5.58919140 7.15065465
15.08785770 8.31774640 6.26804925
15.60407160 8.11234520 7.95374985
15.13865880 6.69173500 6.98234595
14.97445260 3.78687300 3.94549035
14.97461400 5.33201220 3.06427095
14.64048120 5.30633240 4.80661575
17.62040880 3.32328100 5.74842165
17.57588940 4.24163580 2.28991110
20.06678070 9.33698340 8.10618300
20.35744380 9.90420240 5.74616940
18.31047180 13.32615140 9.05577780
18.64464450 11.02680320 9.88062405
16.72994430 12.59099040 6.23138940
18.73218360 13.98282340 6.38670795
18.06458400 11.45253700 4.02133035
19.50527760 12.29192940 4.10861640
21.36067800 11.73826020 9.77106870
21.22767090 13.26377440 9.09676455
--------------------------------------------------------------------------------------------------------
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 1508456. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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 2383
Maximum index for augmentation-charges 4244 (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 : 306
total energy-change (2. order) : 0.1619611E+04 (-0.4228432E+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 = 15064.49618280
-Hartree energ DENC = -20581.97296048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85549755
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00786265
eigenvalues EBANDS = -932.62523585
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.61129886 eV
energy without entropy = 1619.60343621 energy(sigma->0) = 1619.60867798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319579E+04 (-0.1241496E+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 = 15064.49618280
-Hartree energ DENC = -20581.97296048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85549755
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04017126
eigenvalues EBANDS = -2252.23645037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.03239295 eV
energy without entropy = 299.99222169 energy(sigma->0) = 300.01900253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6584630E+03 (-0.6549524E+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 = 15064.49618280
-Hartree energ DENC = -20581.97296048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85549755
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01607173
eigenvalues EBANDS = -2910.67531052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.43056673 eV
energy without entropy = -358.44663846 energy(sigma->0) = -358.43592397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7493573E+02 (-0.7465892E+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 = 15064.49618280
-Hartree energ DENC = -20581.97296048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85549755
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03011232
eigenvalues EBANDS = -2985.62508275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.36629837 eV
energy without entropy = -433.39641069 energy(sigma->0) = -433.37633581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1662946E+01 (-0.1660252E+01)
number of electron 183.9999954 magnetization
augmentation part 8.2905339 magnetization
Broyden mixing:
rms(total) = 0.42649E+01 rms(broyden)= 0.42624E+01
rms(prec ) = 0.44249E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -20581.97296048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85549755
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03030509
eigenvalues EBANDS = -2987.28822102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.02924388 eV
energy without entropy = -435.05954897 energy(sigma->0) = -435.03934557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4600709E+02 (-0.1496885E+02)
number of electron 183.9999956 magnetization
augmentation part 6.3959499 magnetization
Broyden mixing:
rms(total) = 0.20839E+01 rms(broyden)= 0.20831E+01
rms(prec ) = 0.21217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21008.17998553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.17601893
PAW double counting = 10129.96768947 -9984.48174533
entropy T*S EENTRO = 0.04395127
eigenvalues EBANDS = -2535.28597286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02215565 eV
energy without entropy = -389.06610693 energy(sigma->0) = -389.03680608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3502608E+01 (-0.1255611E+01)
number of electron 183.9999955 magnetization
augmentation part 6.1019215 magnetization
Broyden mixing:
rms(total) = 0.10420E+01 rms(broyden)= 0.10417E+01
rms(prec ) = 0.10672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
1.2879 1.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21148.60602821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.39527661
PAW double counting = 15046.04980307 -14901.28535445
entropy T*S EENTRO = 0.04597760
eigenvalues EBANDS = -2398.85711058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51954756 eV
energy without entropy = -385.56552516 energy(sigma->0) = -385.53487343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1419776E+01 (-0.2837240E+00)
number of electron 183.9999955 magnetization
augmentation part 6.1978207 magnetization
Broyden mixing:
rms(total) = 0.43502E+00 rms(broyden)= 0.43493E+00
rms(prec ) = 0.45366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4584
2.2374 1.0689 1.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21218.87312032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.36696228
PAW double counting = 17269.42352211 -17124.87028757
entropy T*S EENTRO = 0.02578899
eigenvalues EBANDS = -2330.91052497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.09977108 eV
energy without entropy = -384.12556008 energy(sigma->0) = -384.10836741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5583673E+00 (-0.8472508E-01)
number of electron 183.9999955 magnetization
augmentation part 6.1703495 magnetization
Broyden mixing:
rms(total) = 0.11843E+00 rms(broyden)= 0.11822E+00
rms(prec ) = 0.13891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3353
2.3018 1.1074 0.9661 0.9661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21297.57400837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44803113
PAW double counting = 18910.76040314 -18766.50217519
entropy T*S EENTRO = 0.02832041
eigenvalues EBANDS = -2255.43986325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54140374 eV
energy without entropy = -383.56972416 energy(sigma->0) = -383.55084388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6225274E-01 (-0.3908229E-01)
number of electron 183.9999955 magnetization
augmentation part 6.1594356 magnetization
Broyden mixing:
rms(total) = 0.81906E-01 rms(broyden)= 0.81715E-01
rms(prec ) = 0.97666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2471
2.2565 1.3376 1.0150 1.0150 0.6116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21316.78421171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.05743256
PAW double counting = 19031.11702485 -18886.83530635
entropy T*S EENTRO = 0.03314186
eigenvalues EBANDS = -2236.80512062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47915100 eV
energy without entropy = -383.51229287 energy(sigma->0) = -383.49019829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2813253E-01 (-0.3256112E-02)
number of electron 183.9999955 magnetization
augmentation part 6.1565017 magnetization
Broyden mixing:
rms(total) = 0.68954E-01 rms(broyden)= 0.68905E-01
rms(prec ) = 0.83587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2862
2.2338 1.5232 1.0927 1.0927 0.8875 0.8875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21328.83217611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29411793
PAW double counting = 19022.01243220 -18877.68135155
entropy T*S EENTRO = 0.04440238
eigenvalues EBANDS = -2225.02633171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45101847 eV
energy without entropy = -383.49542085 energy(sigma->0) = -383.46581926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.1319969E-02 (-0.3849824E-01)
number of electron 183.9999955 magnetization
augmentation part 6.1537737 magnetization
Broyden mixing:
rms(total) = 0.10684E+00 rms(broyden)= 0.10647E+00
rms(prec ) = 0.12203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
2.3556 2.3556 1.1377 1.1377 0.9254 0.5535 0.5535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21345.94001213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62921110
PAW double counting = 19022.55116077 -18878.17098676
entropy T*S EENTRO = 0.04051155
eigenvalues EBANDS = -2208.30011135
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45233844 eV
energy without entropy = -383.49284999 energy(sigma->0) = -383.46584229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2485386E-01 (-0.1633626E-01)
number of electron 183.9999955 magnetization
augmentation part 6.1543449 magnetization
Broyden mixing:
rms(total) = 0.88994E-01 rms(broyden)= 0.88602E-01
rms(prec ) = 0.98348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
2.3422 2.3422 1.1712 1.1712 1.0248 0.5026 0.5026 0.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21360.07524185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86385079
PAW double counting = 18999.96428443 -18855.53175915
entropy T*S EENTRO = 0.04242573
eigenvalues EBANDS = -2194.42893292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42748458 eV
energy without entropy = -383.46991031 energy(sigma->0) = -383.44162649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.7088657E-02 (-0.3522921E-02)
number of electron 183.9999955 magnetization
augmentation part 6.1535425 magnetization
Broyden mixing:
rms(total) = 0.50178E-01 rms(broyden)= 0.50030E-01
rms(prec ) = 0.58800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2094
2.6765 2.6765 1.1016 1.1016 0.9952 0.8327 0.6270 0.6270 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21362.70043963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91308370
PAW double counting = 19003.54075168 -18859.10696400
entropy T*S EENTRO = 0.04043414
eigenvalues EBANDS = -2191.84515020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42039592 eV
energy without entropy = -383.46083006 energy(sigma->0) = -383.43387397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2516991E-02 (-0.2066834E-02)
number of electron 183.9999955 magnetization
augmentation part 6.1518241 magnetization
Broyden mixing:
rms(total) = 0.25558E-01 rms(broyden)= 0.25267E-01
rms(prec ) = 0.32225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1893
2.7283 2.7283 1.0610 1.0610 1.0495 1.0495 0.6649 0.6560 0.6560 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21373.33952885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06811257
PAW double counting = 18980.45601784 -18835.99942472
entropy T*S EENTRO = 0.04138757
eigenvalues EBANDS = -2181.38736572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42291291 eV
energy without entropy = -383.46430048 energy(sigma->0) = -383.43670877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6595324E-02 (-0.1052220E-02)
number of electron 183.9999955 magnetization
augmentation part 6.1498740 magnetization
Broyden mixing:
rms(total) = 0.28298E-01 rms(broyden)= 0.28278E-01
rms(prec ) = 0.33845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2286
3.2626 2.5646 1.3453 1.3453 1.0447 1.0447 0.9321 0.6119 0.6119 0.5084
0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21377.77101796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11509018
PAW double counting = 18973.44901159 -18828.99155642
entropy T*S EENTRO = 0.04083541
eigenvalues EBANDS = -2177.00975943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42950823 eV
energy without entropy = -383.47034364 energy(sigma->0) = -383.44312004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1096832E-01 (-0.1841865E-02)
number of electron 183.9999955 magnetization
augmentation part 6.1499178 magnetization
Broyden mixing:
rms(total) = 0.21737E-01 rms(broyden)= 0.21615E-01
rms(prec ) = 0.25756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2553
3.6671 2.4792 1.0569 1.0569 1.3790 1.3790 1.1985 0.8961 0.6195 0.6195
0.4701 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21385.82214511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18665782
PAW double counting = 18958.01955043 -18813.55490264
entropy T*S EENTRO = 0.04173484
eigenvalues EBANDS = -2169.04926029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44047656 eV
energy without entropy = -383.48221140 energy(sigma->0) = -383.45438817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9483481E-02 (-0.3034685E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1496332 magnetization
Broyden mixing:
rms(total) = 0.11188E-01 rms(broyden)= 0.11131E-01
rms(prec ) = 0.13471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3382
4.3335 2.4769 2.0568 1.3319 1.3319 1.1017 1.1017 0.8577 0.8577 0.6144
0.6144 0.4756 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21391.68788424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23314435
PAW double counting = 18953.79705401 -18809.33047101
entropy T*S EENTRO = 0.04042368
eigenvalues EBANDS = -2163.24011522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44996004 eV
energy without entropy = -383.49038372 energy(sigma->0) = -383.46343460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1070738E-01 (-0.1720169E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1496484 magnetization
Broyden mixing:
rms(total) = 0.78122E-02 rms(broyden)= 0.77889E-02
rms(prec ) = 0.92080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4206
5.3186 2.4469 2.4469 1.3564 1.2305 1.2305 1.0934 1.0934 0.8883 0.8378
0.6148 0.6148 0.4741 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21396.36289744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25146674
PAW double counting = 18949.66652532 -18805.19918797
entropy T*S EENTRO = 0.04000164
eigenvalues EBANDS = -2158.59446410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46066742 eV
energy without entropy = -383.50066906 energy(sigma->0) = -383.47400130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6170864E-02 (-0.6895270E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1493911 magnetization
Broyden mixing:
rms(total) = 0.40116E-02 rms(broyden)= 0.39992E-02
rms(prec ) = 0.48721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4311
5.5831 2.4851 2.4851 1.5194 1.5194 1.1394 1.0329 1.0329 0.9719 0.9719
0.7823 0.6141 0.6141 0.4731 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21398.62941978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25854128
PAW double counting = 18949.64603415 -18805.17803783
entropy T*S EENTRO = 0.04014263
eigenvalues EBANDS = -2156.34198713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46683828 eV
energy without entropy = -383.50698091 energy(sigma->0) = -383.48021916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4260319E-02 (-0.2502457E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1491137 magnetization
Broyden mixing:
rms(total) = 0.44780E-02 rms(broyden)= 0.44663E-02
rms(prec ) = 0.52885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5185
6.4233 3.0475 2.4621 1.7081 1.7081 1.0608 1.0608 1.1256 1.0535 1.0535
0.8237 0.8237 0.6149 0.6149 0.4740 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21399.30218030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25657705
PAW double counting = 18953.24135087 -18808.77310324
entropy T*S EENTRO = 0.03984083
eigenvalues EBANDS = -2155.67147221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47109860 eV
energy without entropy = -383.51093943 energy(sigma->0) = -383.48437888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4573055E-02 (-0.2384533E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1490517 magnetization
Broyden mixing:
rms(total) = 0.24220E-02 rms(broyden)= 0.24200E-02
rms(prec ) = 0.28805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5496
6.9020 3.1464 2.3068 1.9613 1.9613 1.2813 1.0905 1.0905 1.0519 1.0519
0.8624 0.8457 0.8457 0.6147 0.6147 0.4739 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21400.08846057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25128972
PAW double counting = 18956.13070298 -18811.66255035
entropy T*S EENTRO = 0.03994007
eigenvalues EBANDS = -2154.88448190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47567165 eV
energy without entropy = -383.51561172 energy(sigma->0) = -383.48898501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2160487E-02 (-0.1028121E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1492134 magnetization
Broyden mixing:
rms(total) = 0.11068E-02 rms(broyden)= 0.11001E-02
rms(prec ) = 0.14314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5921
7.4733 3.7004 2.1085 2.1085 1.9644 1.0783 1.0783 1.2144 1.2144 0.6147
0.6147 1.0017 1.0017 1.0386 0.8646 0.8646 0.4739 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21400.24976664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24584319
PAW double counting = 18955.44421917 -18810.97518666
entropy T*S EENTRO = 0.04000058
eigenvalues EBANDS = -2154.72083018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47783214 eV
energy without entropy = -383.51783272 energy(sigma->0) = -383.49116567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1722665E-02 (-0.7502097E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1491490 magnetization
Broyden mixing:
rms(total) = 0.12067E-02 rms(broyden)= 0.11990E-02
rms(prec ) = 0.13833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6390
7.8668 3.8834 2.4216 2.4216 1.7565 1.7565 1.0969 1.0969 1.1656 1.1656
0.6147 0.6147 0.9769 0.9769 0.8574 0.8574 0.8962 0.4739 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21400.39466112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24320954
PAW double counting = 18957.02214634 -18812.55314011
entropy T*S EENTRO = 0.04006447
eigenvalues EBANDS = -2154.57506232
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47955481 eV
energy without entropy = -383.51961927 energy(sigma->0) = -383.49290963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.6592719E-03 (-0.3024786E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1490916 magnetization
Broyden mixing:
rms(total) = 0.89456E-03 rms(broyden)= 0.89360E-03
rms(prec ) = 0.10074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6997
8.2729 4.5388 2.6275 2.6275 1.9979 1.9979 1.0657 1.0657 0.6147 0.6147
1.1049 1.1049 1.0060 1.0060 1.0537 0.9024 0.8386 0.8386 0.4739 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21400.42626264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24179156
PAW double counting = 18956.52253783 -18812.05341942
entropy T*S EENTRO = 0.04001294
eigenvalues EBANDS = -2154.54276274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48021408 eV
energy without entropy = -383.52022702 energy(sigma->0) = -383.49355173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4639133E-03 (-0.2166459E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1491047 magnetization
Broyden mixing:
rms(total) = 0.54427E-03 rms(broyden)= 0.54328E-03
rms(prec ) = 0.60234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6775
8.4853 4.8013 2.6019 2.6019 1.9125 1.9125 1.1178 1.1178 1.0963 1.0963
0.6147 0.6147 1.1386 0.9932 0.9932 0.8808 0.8808 0.8253 0.8253 0.4739
0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21400.41949543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24054233
PAW double counting = 18955.78663701 -18811.31756324
entropy T*S EENTRO = 0.03998554
eigenvalues EBANDS = -2154.54867261
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48067799 eV
energy without entropy = -383.52066354 energy(sigma->0) = -383.49400651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5636910E-04 (-0.3916960E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1491059 magnetization
Broyden mixing:
rms(total) = 0.36881E-03 rms(broyden)= 0.36781E-03
rms(prec ) = 0.42417E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6773
8.5075 4.9412 2.6230 2.6230 1.9448 1.9448 1.1219 1.1219 1.2412 1.2412
1.0572 1.0572 0.6147 0.6147 0.9807 0.9807 1.0358 0.8339 0.8339 0.8661
0.4739 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21400.42981494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24066780
PAW double counting = 18955.90240250 -18811.43337787
entropy T*S EENTRO = 0.03997430
eigenvalues EBANDS = -2154.53847454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48073436 eV
energy without entropy = -383.52070866 energy(sigma->0) = -383.49405913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.9996817E-04 (-0.4103058E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1491080 magnetization
Broyden mixing:
rms(total) = 0.17471E-03 rms(broyden)= 0.17326E-03
rms(prec ) = 0.21690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7124
8.7229 5.4509 2.9268 2.5720 1.9091 1.9091 1.7114 1.1331 1.1331 1.4068
1.0628 1.0628 0.6147 0.6147 1.0350 1.0350 1.0000 0.8724 0.8724 0.8120
0.8120 0.4739 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21400.42071050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24043120
PAW double counting = 18955.79283713 -18811.32385016
entropy T*S EENTRO = 0.03998544
eigenvalues EBANDS = -2154.54741584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48083433 eV
energy without entropy = -383.52081977 energy(sigma->0) = -383.49416281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7794976E-04 (-0.3001224E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1491082 magnetization
Broyden mixing:
rms(total) = 0.21118E-03 rms(broyden)= 0.21087E-03
rms(prec ) = 0.23425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7067
8.7712 5.6194 3.1472 2.4415 1.8471 1.8471 1.6184 1.6184 1.1457 1.1457
1.0595 1.0595 1.1912 1.1912 0.6147 0.6147 1.0422 0.9132 0.9132 0.8133
0.8133 0.8164 0.4739 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21400.41952916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24055287
PAW double counting = 18955.73711849 -18811.26813826
entropy T*S EENTRO = 0.03998554
eigenvalues EBANDS = -2154.54879016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48091228 eV
energy without entropy = -383.52089782 energy(sigma->0) = -383.49424079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2258333E-04 (-0.8333089E-07)
number of electron 183.9999955 magnetization
augmentation part 6.1491131 magnetization
Broyden mixing:
rms(total) = 0.15596E-03 rms(broyden)= 0.15572E-03
rms(prec ) = 0.17666E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7505
8.8388 5.9239 3.4386 2.4390 2.4390 1.9406 1.9406 1.3840 1.3840 1.1661
1.1661 0.2423 1.0818 1.0818 0.6147 0.6147 0.4739 1.0917 1.0917 0.9497
0.9497 0.9304 0.9304 0.8243 0.8243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21400.41832947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24059790
PAW double counting = 18955.76631857 -18811.29732088
entropy T*S EENTRO = 0.03998578
eigenvalues EBANDS = -2154.55007516
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48093486 eV
energy without entropy = -383.52092064 energy(sigma->0) = -383.49426346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3005110E-04 (-0.1441976E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1491025 magnetization
Broyden mixing:
rms(total) = 0.60523E-04 rms(broyden)= 0.59651E-04
rms(prec ) = 0.70342E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7613
8.9006 6.2634 3.9623 2.5788 2.5788 1.8386 1.8386 1.4009 1.4009 1.1536
1.1536 1.1021 1.1021 0.2423 0.6147 0.6147 1.1926 1.0999 1.0999 0.4739
0.9298 0.9298 0.8396 0.8396 0.8210 0.8210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21400.41838990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24074084
PAW double counting = 18955.81649119 -18811.34752964
entropy T*S EENTRO = 0.03997121
eigenvalues EBANDS = -2154.55013702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48096491 eV
energy without entropy = -383.52093613 energy(sigma->0) = -383.49428865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7280223E-05 (-0.3794381E-07)
number of electron 183.9999955 magnetization
augmentation part 6.1491025 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15064.49618280
-Hartree energ DENC = -21400.41755037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24074508
PAW double counting = 18955.80467884 -18811.33572486
entropy T*S EENTRO = 0.03996888
eigenvalues EBANDS = -2154.55097816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48097219 eV
energy without entropy = -383.52094108 energy(sigma->0) = -383.49429516
--------------------------------------------------------------------------------------------------------
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 -57.6066 2 -57.5304 3 -57.8884 4 -57.7089 5 -57.5865
6 -58.0410 7 -93.1741 8 -93.4543 9 -93.2920 10 -93.0097
11 -92.9643 12 -93.2367 13 -93.6063 14 -93.2932 15 -93.0373
16 -93.1690 17 -79.4749 18 -79.9155 19 -80.4016 20 -80.1486
21 -79.5644 22 -79.9362 23 -80.5200 24 -80.2956 25 -72.1756
26 -72.3577 27 -72.4995 28 -72.1508 29 -72.6409 30 -72.3954
31 -41.7138 32 -41.6371 33 -43.5211 34 -41.3408 35 -41.2875
36 -41.3712 37 -41.7158 38 -41.7649 39 -41.7002 40 -44.7443
41 -44.5613 42 -40.0475 43 -39.9480 44 -40.0121 45 -40.0054
46 -39.9192 47 -39.9950 48 -43.0669 49 -43.0875 50 -43.1927
51 -43.2136 52 -41.8401 53 -41.7456 54 -43.6518 55 -41.4752
56 -41.3911 57 -41.4622 58 -41.8218 59 -41.8764 60 -41.8088
61 -44.8339 62 -44.7362 63 -40.0775 64 -40.0106 65 -40.1100
66 -40.0856 67 -40.1417 68 -40.1455 69 -43.3474 70 -43.3016
71 -43.1281 72 -43.1505
E-fermi : -5.3483 XC(G=0): -1.0361 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0819 2.00000
2 -24.9089 2.00000
3 -24.5172 2.00000
4 -24.4055 2.00000
5 -24.2730 2.00000
6 -24.2067 2.00000
7 -23.7492 2.00000
8 -23.6806 2.00000
9 -20.8240 2.00000
10 -20.6852 2.00000
11 -20.5579 2.00000
12 -20.4995 2.00000
13 -19.7989 2.00000
14 -19.7355 2.00000
15 -17.3458 2.00000
16 -17.2459 2.00000
17 -16.8646 2.00000
18 -16.7342 2.00000
19 -16.4385 2.00000
20 -16.3396 2.00000
21 -13.7492 2.00000
22 -13.7311 2.00000
23 -13.4693 2.00000
24 -13.3179 2.00000
25 -13.0217 2.00000
26 -12.9754 2.00000
27 -12.5509 2.00000
28 -12.4155 2.00000
29 -12.3975 2.00000
30 -12.3330 2.00000
31 -11.8315 2.00000
32 -11.7592 2.00000
33 -11.7180 2.00000
34 -11.6113 2.00000
35 -11.5470 2.00000
36 -11.4816 2.00000
37 -10.7316 2.00000
38 -10.6384 2.00000
39 -10.3318 2.00000
40 -10.2663 2.00000
41 -10.0644 2.00000
42 -9.9958 2.00000
43 -9.8919 2.00000
44 -9.8238 2.00000
45 -9.8090 2.00000
46 -9.7960 2.00000
47 -9.7234 2.00000
48 -9.6503 2.00000
49 -9.5367 2.00000
50 -9.5052 2.00000
51 -9.3894 2.00000
52 -9.3493 2.00000
53 -9.2491 2.00000
54 -9.1828 2.00000
55 -9.1609 2.00000
56 -9.1113 2.00000
57 -8.8516 2.00000
58 -8.8130 2.00000
59 -8.7576 2.00000
60 -8.6924 2.00000
61 -8.6435 2.00000
62 -8.4838 2.00000
63 -8.3279 2.00000
64 -8.2604 2.00000
65 -8.2293 2.00000
66 -8.1478 2.00000
67 -8.0398 2.00000
68 -8.0114 2.00000
69 -7.8629 2.00000
70 -7.7862 2.00000
71 -7.7375 2.00000
72 -7.5656 2.00000
73 -7.4923 2.00000
74 -7.4133 2.00000
75 -7.3368 2.00000
76 -7.2568 2.00000
77 -7.2084 2.00000
78 -7.1493 2.00000
79 -7.0740 2.00000
80 -7.0194 2.00000
81 -6.8802 2.00000
82 -6.8431 2.00000
83 -6.7307 2.00000
84 -6.6423 2.00000
85 -6.2678 2.00000
86 -6.2611 2.00000
87 -6.0421 2.00001
88 -6.0282 2.00002
89 -5.8155 2.00467
90 -5.5736 2.06754
91 -5.5326 2.02991
92 -5.4823 1.89785
93 -0.9453 -0.00000
94 -0.7164 -0.00000
95 -0.5605 -0.00000
96 -0.4703 -0.00000
97 -0.2937 -0.00000
98 -0.2767 -0.00000
99 -0.1147 -0.00000
100 -0.0363 -0.00000
101 0.0382 0.00000
102 0.1887 0.00000
103 0.2142 0.00000
104 0.2405 0.00000
105 0.2912 0.00000
106 0.3495 0.00000
107 0.4098 0.00000
108 0.4265 0.00000
109 0.4777 0.00000
110 0.4945 0.00000
111 0.5306 0.00000
112 0.5749 0.00000
113 0.6134 0.00000
114 0.6652 0.00000
115 0.7102 0.00000
116 0.7156 0.00000
117 0.7456 0.00000
118 0.7744 0.00000
119 0.8213 0.00000
120 0.8416 0.00000
121 0.8543 0.00000
122 0.8835 0.00000
123 0.9147 0.00000
124 0.9270 0.00000
125 0.9931 0.00000
126 1.0185 0.00000
127 1.0582 0.00000
128 1.0698 0.00000
129 1.0900 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
10.181 13.539 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.665 -0.008 0.010
0.011 0.014 0.004 8.440 0.002 -0.008 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.267 -3.081 0.020 -0.195 -0.116 0.003 -0.030 -0.018
-3.081 1.332 -0.014 0.157 0.085 -0.001 0.017 0.010
0.020 -0.014 1.592 -0.006 0.003 0.137 0.005 -0.006
-0.195 0.157 -0.006 1.600 -0.006 0.005 0.128 0.002
-0.116 0.085 0.003 -0.006 1.594 -0.006 0.002 0.128
0.003 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -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 3073.23963 5607.50393 6383.74025 1068.95126 1073.08403 -929.22109
Hartree 5144.07448 7634.31546 8622.01326 843.66964 909.82666 -886.86886
E(xc) -724.14282 -723.65445 -724.18552 0.67976 0.40907 0.01177
Local -10197.92428-15204.44108-17010.33435 -1870.10220 -1969.73873 1828.72532
n-local -63.43244 -63.66336 -66.37173 0.35018 0.41822 1.13533
augment 10.04700 9.32190 11.90284 -2.14613 -0.58743 -0.51084
Kinetic 2734.48876 2717.62754 2759.02812 -42.08131 -13.48424 -13.01621
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8869084 -10.2273141 -11.4443923 -0.6788032 -0.0724283 0.2554163
in kB -1.9380842 -1.8206634 -2.0373273 -0.1208403 -0.0128937 0.0454691
external PRESSURE = -1.9320250 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.370E+02 -.152E+02 0.306E+02 -.398E+02 0.185E+02 -.340E+02 0.282E+01 -.327E+01 0.333E+01 0.313E-04 0.306E-04 0.419E-05
0.120E+02 -.855E+01 -.746E+02 -.122E+02 0.106E+02 0.795E+02 0.232E+00 -.216E+01 -.489E+01 0.281E-04 0.208E-04 0.268E-04
0.443E+02 0.626E+02 -.202E+02 -.467E+02 -.673E+02 0.204E+02 0.253E+01 0.472E+01 -.224E+00 0.247E-04 0.104E-04 0.266E-04
0.370E+02 0.762E+02 0.160E+02 -.384E+02 -.814E+02 -.164E+02 0.142E+01 0.518E+01 0.337E+00 0.275E-04 0.121E-04 0.177E-04
0.360E+02 -.720E+01 0.681E+02 -.374E+02 0.952E+01 -.727E+02 0.143E+01 -.233E+01 0.459E+01 0.173E-04 0.410E-04 -.637E-05
0.577E+02 0.391E+01 -.235E+02 -.608E+02 -.169E+01 0.274E+02 0.304E+01 -.222E+01 -.386E+01 0.193E-04 0.313E-04 0.290E-04
-.220E+02 0.127E+03 -.136E+02 0.227E+02 -.135E+03 0.135E+02 -.786E+00 0.826E+01 0.920E-01 0.330E-05 -.276E-04 0.291E-04
0.159E+02 0.303E+02 0.111E+03 -.191E+02 -.311E+02 -.119E+03 0.318E+01 0.815E+00 0.765E+01 -.185E-04 0.176E-04 -.175E-04
-.572E+02 0.214E+02 -.399E+02 0.586E+02 -.226E+02 0.424E+02 -.137E+01 0.125E+01 -.249E+01 -.268E-04 0.864E-04 -.572E-05
-.697E+02 0.189E+01 0.335E+02 0.717E+02 -.191E+01 -.358E+02 -.196E+01 0.126E-01 0.236E+01 -.484E-04 0.689E-04 0.382E-04
0.112E+02 -.516E+02 -.264E+02 -.129E+02 0.542E+02 0.267E+02 0.169E+01 -.255E+01 -.262E+00 0.813E-04 -.778E-04 -.495E-04
0.120E+01 0.139E+02 -.521E+02 -.225E+01 -.162E+02 0.541E+02 0.104E+01 0.220E+01 -.195E+01 0.611E-04 0.622E-04 -.775E-04
0.250E+02 -.350E+02 0.145E+01 -.280E+02 0.350E+02 -.122E+01 0.298E+01 0.516E-02 -.234E+00 0.758E-04 -.136E-04 0.119E-04
-.230E+02 -.647E+02 0.749E+00 0.240E+02 0.675E+02 -.220E+00 -.102E+01 -.285E+01 -.534E+00 0.224E-06 -.931E-04 0.204E-04
0.190E+02 0.325E+02 0.664E+02 -.226E+02 -.379E+02 -.696E+02 0.354E+01 0.535E+01 0.327E+01 -.142E-04 -.107E-04 0.157E-04
-.892E+02 -.251E+02 0.535E+02 0.958E+02 0.257E+02 -.560E+02 -.662E+01 -.599E+00 0.263E+01 0.454E-05 -.425E-05 0.340E-04
-.785E+02 0.419E+02 -.378E+02 0.830E+02 -.471E+02 0.398E+02 -.450E+01 0.526E+01 -.198E+01 -.245E-03 0.203E-03 -.122E-03
-.673E+02 -.729E+02 0.139E+02 0.710E+02 0.786E+02 -.168E+02 -.357E+01 -.560E+01 0.282E+01 -.212E-03 -.258E-03 0.747E-04
-----------------------------------------------------------------------------------------------
-.428E+02 0.218E+02 0.929E+02 0.355E-12 -.853E-13 -.572E-12 0.428E+02 -.217E+02 -.929E+02 0.571E-02 0.245E-02 0.252E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69879 10.81079 6.34099 -0.007555 0.011336 -0.002556
11.07854 8.63014 8.53751 -0.007910 -0.003961 -0.001169
13.81887 10.52059 6.18009 -0.030028 0.025749 -0.020740
17.55925 6.84399 4.63737 0.008031 -0.015891 -0.000766
15.65024 7.66573 6.94646 0.002176 -0.022541 0.055249
15.25338 4.84950 4.01485 -0.006663 -0.006484 0.002199
10.12777 10.14921 8.00688 0.010249 0.000043 -0.010765
12.34818 11.66538 6.27456 0.004509 0.035235 -0.011813
6.96978 9.82156 8.34620 0.006513 0.017228 -0.008363
5.30171 8.16159 10.19626 0.004278 0.001955 0.009244
6.85057 6.84772 7.85832 -0.000339 -0.003157 -0.001934
17.42353 7.50789 6.39421 -0.013184 -0.001232 0.020364
17.08014 5.06239 4.36849 0.004924 0.002378 -0.003635
19.40615 9.90970 6.89738 0.007954 0.041453 -0.035985
19.13634 12.08659 8.95982 0.085071 0.015787 -0.039773
18.22288 12.60478 6.11892 -0.013581 0.020221 0.037756
10.22683 11.35437 9.13511 0.021030 0.031578 0.007434
8.54069 9.71145 7.88688 -0.015910 -0.003508 0.000701
12.40360 12.54262 7.70762 -0.012552 0.028748 -0.022949
12.36060 12.68025 4.95491 0.004708 0.026495 0.008659
18.28434 6.53031 7.41387 0.063291 0.016118 0.000141
18.09310 9.01555 6.46639 -0.013850 -0.044242 0.004948
17.53902 4.28968 5.78232 0.000324 0.022077 0.001918
17.97159 4.32226 3.17035 0.014779 0.002292 0.025606
6.38265 8.24735 8.81832 -0.001975 -0.003157 0.000491
6.88615 7.09727 6.15462 0.017515 0.006150 0.004375
3.87640 9.12810 10.08873 0.010165 0.013573 0.016771
18.93995 11.53168 7.30141 0.012377 -0.002525 0.041317
18.55664 12.21827 4.47513 0.098563 -0.017728 -0.090951
20.72217 12.48408 9.50716 -0.140916 -0.048758 0.010571
10.68820 10.00180 5.59053 0.004535 0.008420 0.000860
9.94917 11.55152 6.01056 -0.032316 -0.003617 -0.003875
10.94055 11.99796 8.93913 -0.021064 -0.020489 0.005812
10.97875 7.80968 7.81045 -0.000907 0.000442 0.001597
10.69868 8.26853 9.50519 0.001208 0.001035 -0.000990
12.14990 8.84940 8.66148 0.001123 0.001500 -0.000755
14.77858 11.06042 6.17365 0.002448 0.043771 -0.007069
13.77574 9.90070 5.27089 -0.017464 0.022676 -0.006111
13.83755 9.84400 7.04398 -0.031250 0.004271 0.037517
13.16287 13.12809 7.85815 -0.012780 0.001141 0.003800
13.21745 12.84797 4.53064 -0.044276 0.005197 0.015184
6.79819 10.73537 9.51629 -0.003248 -0.003054 -0.004698
6.20563 10.35381 7.17951 0.002008 -0.004973 0.007212
4.91559 6.72718 10.31880 0.001533 0.002990 0.003314
5.99368 8.64862 11.42462 -0.000610 0.001288 -0.004155
8.22845 6.41331 8.23155 -0.002774 0.000894 -0.004404
5.85670 5.77915 8.16313 0.001784 0.001910 -0.001174
7.68032 7.57526 5.73491 -0.013206 -0.004602 0.002669
6.03206 7.30919 5.64434 -0.008078 0.006462 -0.005734
3.87103 10.08050 10.44432 0.001975 -0.006449 -0.004790
3.19670 9.00835 9.34239 -0.010074 -0.001313 -0.008656
16.97604 7.47911 3.94835 0.003522 0.004138 0.014138
18.61835 6.94621 4.34316 0.019667 -0.001523 -0.018366
18.22879 5.58919 7.15065 0.018672 -0.055125 0.002015
15.08786 8.31775 6.26805 -0.005819 -0.026033 -0.034117
15.60407 8.11235 7.95375 0.008938 -0.058333 -0.052589
15.13866 6.69173 6.98235 0.053990 -0.021639 0.026231
14.97445 3.78687 3.94549 0.006876 0.001165 0.002367
14.97461 5.33201 3.06427 -0.001770 -0.002136 0.004345
14.64048 5.30633 4.80662 0.003696 -0.003439 0.000589
17.62041 3.32328 5.74842 0.008409 -0.018809 -0.001642
17.57589 4.24164 2.28991 -0.010409 -0.002851 -0.028225
20.06678 9.33698 8.10618 0.008870 -0.013456 0.016342
20.35744 9.90420 5.74617 -0.008929 -0.007268 0.010033
18.31047 13.32615 9.05578 -0.010992 0.020331 -0.002502
18.64464 11.02680 9.88062 -0.009995 -0.033534 0.022068
16.72994 12.59099 6.23139 -0.000767 0.000467 0.001991
18.73218 13.98282 6.38671 -0.005047 -0.013131 -0.004431
18.06458 11.45254 4.02133 -0.022548 -0.005017 -0.005319
19.50528 12.29193 4.10862 -0.071553 -0.001791 0.038522
21.36068 11.73826 9.77107 0.034357 -0.015187 0.005759
21.22767 13.26377 9.09676 0.050274 0.050441 -0.019106
-----------------------------------------------------------------------------------
total drift: 0.015292 0.044172 -0.001932
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4809721938 eV
energy without entropy= -383.5209410784 energy(sigma->0) = -383.49429516
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.179
2 0.672 1.504 0.017 2.193
3 0.673 1.508 0.017 2.199
4 0.672 1.492 0.013 2.177
5 0.673 1.508 0.017 2.198
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.335 1.960
8 0.672 0.962 0.318 1.952
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.961 0.335 1.964
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.240 1.898
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.942 0.011 4.198
21 1.245 2.947 0.011 4.203
22 1.235 2.973 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.236 0.014 3.212
30 0.963 2.237 0.014 3.214
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 0.163
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
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 0.152 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 0.149 0.006 0.000 0.156
55 0.163 0.002 0.000 0.165
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 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 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.78 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508456. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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): 308.690
User time (sec): 303.723
System time (sec): 4.967
Elapsed time (sec): 308.685
Maximum memory used (kb): 2909404.
Average memory used (kb): N/A
Minor page faults: 249290
Major page faults: 0
Voluntary context switches: 3935