iterations/neb0_image08_iter5_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 00:23:16
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- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.375 0.417 0.570- 35 1.10 36 1.10 34 1.10 7 1.87
3 0.466 0.512 0.413- 39 1.10 37 1.11 38 1.12 8 1.84
4 0.580 0.357 0.308- 52 1.10 53 1.10 13 1.86 12 1.89
5 0.516 0.398 0.462- 55 1.08 57 1.09 56 1.11 12 1.84
6 0.503 0.257 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.493 0.535- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.417 0.569 0.419- 20 1.66 19 1.68 3 1.84 1 1.86
9 0.238 0.477 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.182 0.394 0.681- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.234 0.328 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.575 0.390 0.426- 21 1.65 22 1.66 5 1.84 4 1.89
13 0.564 0.267 0.290- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.641 0.510 0.459- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.632 0.619 0.597- 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 1.73 28 1.75
17 0.346 0.553 0.610- 33 0.98 7 1.65
18 0.290 0.471 0.527- 9 1.64 7 1.65
19 0.419 0.613 0.514- 40 0.97 8 1.68
20 0.418 0.619 0.331- 41 0.97 8 1.66
21 0.604 0.341 0.493- 54 0.98 12 1.65
22 0.598 0.465 0.430- 14 1.65 12 1.66
23 0.579 0.229 0.385- 61 0.97 13 1.67
24 0.594 0.231 0.211- 62 0.97 13 1.67
25 0.218 0.398 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 0.442 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 1.73
30 0.685 0.638 0.633- 71 1.02 72 1.02 15 1.72
31 0.362 0.486 0.373- 1 1.10
32 0.337 0.563 0.402- 1 1.11
33 0.370 0.585 0.597- 17 0.98
34 0.371 0.376 0.521- 2 1.10
35 0.362 0.399 0.634- 2 1.10
36 0.411 0.428 0.578- 2 1.10
37 0.498 0.538 0.412- 3 1.11
38 0.465 0.480 0.352- 3 1.12
39 0.467 0.478 0.470- 3 1.10
40 0.444 0.642 0.525- 19 0.97
41 0.446 0.628 0.303- 20 0.97
42 0.232 0.522 0.635- 9 1.49
43 0.212 0.503 0.480- 9 1.49
44 0.169 0.322 0.689- 10 1.49
45 0.205 0.418 0.762- 10 1.49
46 0.280 0.306 0.550- 11 1.49
47 0.201 0.275 0.545- 11 1.49
48 0.262 0.364 0.383- 26 1.02
49 0.207 0.351 0.377- 26 1.02
50 0.135 0.490 0.697- 27 1.02
51 0.112 0.436 0.624- 27 1.02
52 0.560 0.388 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 0.498 0.430 0.418- 5 1.08
56 0.515 0.420 0.529- 5 1.11
57 0.499 0.350 0.464- 5 1.09
58 0.494 0.204 0.262- 6 1.10
59 0.494 0.281 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 0.481 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 0.597 0.587 0.267- 29 1.02
70 0.645 0.629 0.273- 29 1.02
71 0.706 0.601 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)
0.362214480 0.526052220 0.423525740
0.374803660 0.417096890 0.569957840
0.465606290 0.512372740 0.412966650
0.579763210 0.356622600 0.308340960
0.516450510 0.397522170 0.461882440
0.502908960 0.256919690 0.266803970
0.343123530 0.493054800 0.534565950
0.417321670 0.568544210 0.419131920
0.237895690 0.476652170 0.557241580
0.182222220 0.393638590 0.680502390
0.233862750 0.327959920 0.524697650
0.574928850 0.389842930 0.425620410
0.563817050 0.267494740 0.290480640
0.641393360 0.509981470 0.459094710
0.632341780 0.618808200 0.596606640
0.601982140 0.644803760 0.407121320
0.346411850 0.553309550 0.609810160
0.290260920 0.471052570 0.526620170
0.419043610 0.612555440 0.514455040
0.417696110 0.619182950 0.331415970
0.603734420 0.341070490 0.493360600
0.597620140 0.465295910 0.430317540
0.579096110 0.228877950 0.384705580
0.593521850 0.230541730 0.210566280
0.218270750 0.397968640 0.588668340
0.235088470 0.340298930 0.411106520
0.134716550 0.441935750 0.673343290
0.625785580 0.591121920 0.485773210
0.612997740 0.625667830 0.296976710
0.685069070 0.638478980 0.632565690
0.361748350 0.485628230 0.373466720
0.337273960 0.563224750 0.401508390
0.370192380 0.585475680 0.596766510
0.371473700 0.376092360 0.521460780
0.362126540 0.399034630 0.634456970
0.410512760 0.428066590 0.578254970
0.498235090 0.538203110 0.412367630
0.464855030 0.480392890 0.352070100
0.466798590 0.477895600 0.470262610
0.444294450 0.641919150 0.524681920
0.446101020 0.627900470 0.302802380
0.232128790 0.522334470 0.635240520
0.212392510 0.503235960 0.479524900
0.169339990 0.321912170 0.688649850
0.205265890 0.417955630 0.762415290
0.279794480 0.306263290 0.549632730
0.200734100 0.274537680 0.545008010
0.261516800 0.364323840 0.383175520
0.206611850 0.350988260 0.377113320
0.134525220 0.489531300 0.697107700
0.112047890 0.436008600 0.623566230
0.560344350 0.388367790 0.262384300
0.615089120 0.361747270 0.288763780
0.602061380 0.293966750 0.475893810
0.497747660 0.429710970 0.417728260
0.514573760 0.420250130 0.529396090
0.499005130 0.349693740 0.464452380
0.493573060 0.203803900 0.262163500
0.493672850 0.281077950 0.203437930
0.482490910 0.279820530 0.319557090
0.581757270 0.180531290 0.382474830
0.580318800 0.226503730 0.151836130
0.663365490 0.481246550 0.539652120
0.673086120 0.509637920 0.382365100
0.604816790 0.680925990 0.603162300
0.615968030 0.565752770 0.658365350
0.552224620 0.643867750 0.414741080
0.618903580 0.713561180 0.425242330
0.596697840 0.586970930 0.267435970
0.644678120 0.629058130 0.273172930
0.706476650 0.601380160 0.650578180
0.702061760 0.677600490 0.605523860
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)
0.36221448 0.52605222 0.42352574
0.37480366 0.41709689 0.56995784
0.46560629 0.51237274 0.41296665
0.57976321 0.35662260 0.30834096
0.51645051 0.39752217 0.46188244
0.50290896 0.25691969 0.26680397
0.34312353 0.49305480 0.53456595
0.41732167 0.56854421 0.41913192
0.23789569 0.47665217 0.55724158
0.18222222 0.39363859 0.68050239
0.23386275 0.32795992 0.52469765
0.57492885 0.38984293 0.42562041
0.56381705 0.26749474 0.29048064
0.64139336 0.50998147 0.45909471
0.63234178 0.61880820 0.59660664
0.60198214 0.64480376 0.40712132
0.34641185 0.55330955 0.60981016
0.29026092 0.47105257 0.52662017
0.41904361 0.61255544 0.51445504
0.41769611 0.61918295 0.33141597
0.60373442 0.34107049 0.49336060
0.59762014 0.46529591 0.43031754
0.57909611 0.22887795 0.38470558
0.59352185 0.23054173 0.21056628
0.21827075 0.39796864 0.58866834
0.23508847 0.34029893 0.41110652
0.13471655 0.44193575 0.67334329
0.62578558 0.59112192 0.48577321
0.61299774 0.62566783 0.29697671
0.68506907 0.63847898 0.63256569
0.36174835 0.48562823 0.37346672
0.33727396 0.56322475 0.40150839
0.37019238 0.58547568 0.59676651
0.37147370 0.37609236 0.52146078
0.36212654 0.39903463 0.63445697
0.41051276 0.42806659 0.57825497
0.49823509 0.53820311 0.41236763
0.46485503 0.48039289 0.35207010
0.46679859 0.47789560 0.47026261
0.44429445 0.64191915 0.52468192
0.44610102 0.62790047 0.30280238
0.23212879 0.52233447 0.63524052
0.21239251 0.50323596 0.47952490
0.16933999 0.32191217 0.68864985
0.20526589 0.41795563 0.76241529
0.27979448 0.30626329 0.54963273
0.20073410 0.27453768 0.54500801
0.26151680 0.36432384 0.38317552
0.20661185 0.35098826 0.37711332
0.13452522 0.48953130 0.69710770
0.11204789 0.43600860 0.62356623
0.56034435 0.38836779 0.26238430
0.61508912 0.36174727 0.28876378
0.60206138 0.29396675 0.47589381
0.49774766 0.42971097 0.41772826
0.51457376 0.42025013 0.52939609
0.49900513 0.34969374 0.46445238
0.49357306 0.20380390 0.26216350
0.49367285 0.28107795 0.20343793
0.48249091 0.27982053 0.31955709
0.58175727 0.18053129 0.38247483
0.58031880 0.22650373 0.15183613
0.66336549 0.48124655 0.53965212
0.67308612 0.50963792 0.38236510
0.60481679 0.68092599 0.60316230
0.61596803 0.56575277 0.65836535
0.55222462 0.64386775 0.41474108
0.61890358 0.71356118 0.42524233
0.59669784 0.58697093 0.26743597
0.64467812 0.62905813 0.27317293
0.70647665 0.60138016 0.65057818
0.70206176 0.67760049 0.60552386
position of ions in cartesian coordinates (Angst):
10.86643440 10.52104440 6.35288610
11.24410980 8.34193780 8.54936760
13.96818870 10.24745480 6.19449975
17.39289630 7.13245200 4.62511440
15.49351530 7.95044340 6.92823660
15.08726880 5.13839380 4.00205955
10.29370590 9.86109600 8.01848925
12.51965010 11.37088420 6.28697880
7.13687070 9.53304340 8.35862370
5.46666660 7.87277180 10.20753585
7.01588250 6.55919840 7.87046475
17.24786550 7.79685860 6.38430615
16.91451150 5.34989480 4.35720960
19.24180080 10.19962940 6.88642065
18.97025340 12.37616400 8.94909960
18.05946420 12.89607520 6.10681980
10.39235550 11.06619100 9.14715240
8.70782760 9.42105140 7.89930255
12.57130830 12.25110880 7.71682560
12.53088330 12.38365900 4.97123955
18.11203260 6.82140980 7.40040900
17.92860420 9.30591820 6.45476310
17.37288330 4.57755900 5.77058370
17.80565550 4.61083460 3.15849420
6.54812250 7.95937280 8.83002510
7.05265410 6.80597860 6.16659780
4.04149650 8.83871500 10.10014935
18.77356740 11.82243840 7.28659815
18.38993220 12.51335660 4.45465065
20.55207210 12.76957960 9.48848535
10.85245050 9.71256460 5.60200080
10.11821880 11.26449500 6.02262585
11.10577140 11.70951360 8.95149765
11.14421100 7.52184720 7.82191170
10.86379620 7.98069260 9.51685455
12.31538280 8.56133180 8.67382455
14.94705270 10.76406220 6.18551445
13.94565090 9.60785780 5.28105150
14.00395770 9.55791200 7.05393915
13.32883350 12.83838300 7.87022880
13.38303060 12.55800940 4.54203570
6.96386370 10.44668940 9.52860780
6.37177530 10.06471920 7.19287350
5.08019970 6.43824340 10.32974775
6.15797670 8.35911260 11.43622935
8.39383440 6.12526580 8.24449095
6.02202300 5.49075360 8.17512015
7.84550400 7.28647680 5.74763280
6.19835550 7.01976520 5.65669980
4.03575660 9.79062600 10.45661550
3.36143670 8.72017200 9.35349345
16.81033050 7.76735580 3.93576450
18.45267360 7.23494540 4.33145670
18.06184140 5.87933500 7.13840715
14.93242980 8.59421940 6.26592390
15.43721280 8.40500260 7.94094135
14.97015390 6.99387480 6.96678570
14.80719180 4.07607800 3.93245250
14.81018550 5.62155900 3.05156895
14.47472730 5.59641060 4.79335635
17.45271810 3.61062580 5.73712245
17.40956400 4.53007460 2.27754195
19.90096470 9.62493100 8.09478180
20.19258360 10.19275840 5.73547650
18.14450370 13.61851980 9.04743450
18.47904090 11.31505540 9.87548025
16.56673860 12.87735500 6.22111620
18.56710740 14.27122360 6.37863495
17.90093520 11.73941860 4.01153955
19.34034360 12.58116260 4.09759395
21.19429950 12.02760320 9.75867270
21.06185280 13.55200980 9.08285790
--------------------------------------------------------------------------------------------------------
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 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2385
Maximum index for augmentation-charges 4249 (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) : 0.1509625E+04 (-0.4356651E+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 = 15758.03394902
-Hartree energ DENC = -21272.15555052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41290301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00749180
eigenvalues EBANDS = -1046.50855523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.62520667 eV
energy without entropy = 1509.63269847 energy(sigma->0) = 1509.62770393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1255441E+04 (-0.1178137E+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 = 15758.03394902
-Hartree energ DENC = -21272.15555052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41290301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02707486
eigenvalues EBANDS = -2301.98364276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.18468580 eV
energy without entropy = 254.15761094 energy(sigma->0) = 254.17566084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6079819E+03 (-0.6037106E+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 = 15758.03394902
-Hartree energ DENC = -21272.15555052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41290301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02238711
eigenvalues EBANDS = -2909.96087486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.79723405 eV
energy without entropy = -353.81962116 energy(sigma->0) = -353.80469642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7868049E+02 (-0.7832491E+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 = 15758.03394902
-Hartree energ DENC = -21272.15555052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41290301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03040699
eigenvalues EBANDS = -2988.64938596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.47772527 eV
energy without entropy = -432.50813226 energy(sigma->0) = -432.48786093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1844671E+01 (-0.1841623E+01)
number of electron 184.0000047 magnetization
augmentation part 8.2851394 magnetization
Broyden mixing:
rms(total) = 0.42665E+01 rms(broyden)= 0.42639E+01
rms(prec ) = 0.44261E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -21272.15555052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41290301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03060173
eigenvalues EBANDS = -2990.49425127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.32239584 eV
energy without entropy = -434.35299757 energy(sigma->0) = -434.33259641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4595306E+02 (-0.1486689E+02)
number of electron 184.0000043 magnetization
augmentation part 6.3987649 magnetization
Broyden mixing:
rms(total) = 0.20855E+01 rms(broyden)= 0.20847E+01
rms(prec ) = 0.21235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
1.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -21698.15311518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.66412145
PAW double counting = 10142.23880870 -9996.75616473
entropy T*S EENTRO = 0.04428691
eigenvalues EBANDS = -2538.68292468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.36933291 eV
energy without entropy = -388.41361983 energy(sigma->0) = -388.38409522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3525741E+01 (-0.1254800E+01)
number of electron 184.0000044 magnetization
augmentation part 6.1041186 magnetization
Broyden mixing:
rms(total) = 0.10425E+01 rms(broyden)= 0.10422E+01
rms(prec ) = 0.10675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
1.2934 1.2934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -21839.41173841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.88104651
PAW double counting = 15081.11554319 -14936.37126489
entropy T*S EENTRO = 0.04633315
eigenvalues EBANDS = -2401.37916570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.84359154 eV
energy without entropy = -384.88992470 energy(sigma->0) = -384.85903593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1416795E+01 (-0.2704064E+00)
number of electron 184.0000044 magnetization
augmentation part 6.1995702 magnetization
Broyden mixing:
rms(total) = 0.42735E+00 rms(broyden)= 0.42729E+00
rms(prec ) = 0.44560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
2.2623 1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -21910.38329523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.86173487
PAW double counting = 17349.22669715 -17204.69841970
entropy T*S EENTRO = 0.01629367
eigenvalues EBANDS = -2332.72546151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42679613 eV
energy without entropy = -383.44308980 energy(sigma->0) = -383.43222736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5579027E+00 (-0.6065330E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1708394 magnetization
Broyden mixing:
rms(total) = 0.10484E+00 rms(broyden)= 0.10474E+00
rms(prec ) = 0.12403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4094
2.2685 1.0413 1.0413 1.2865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -21990.02473849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.97745685
PAW double counting = 19014.90116608 -18870.67456626
entropy T*S EENTRO = 0.03473174
eigenvalues EBANDS = -2256.35859799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86889345 eV
energy without entropy = -382.90362520 energy(sigma->0) = -382.88047070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4741927E-01 (-0.3787694E-01)
number of electron 184.0000044 magnetization
augmentation part 6.1572832 magnetization
Broyden mixing:
rms(total) = 0.11618E+00 rms(broyden)= 0.11590E+00
rms(prec ) = 0.13326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2044
2.2752 1.3038 1.0138 1.0138 0.4157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -22013.06090711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60172534
PAW double counting = 19090.75083279 -18946.47608135
entropy T*S EENTRO = 0.03950008
eigenvalues EBANDS = -2233.95219855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82147418 eV
energy without entropy = -382.86097426 energy(sigma->0) = -382.83464088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2234597E-01 (-0.2131425E-01)
number of electron 184.0000045 magnetization
augmentation part 6.1564790 magnetization
Broyden mixing:
rms(total) = 0.73879E-01 rms(broyden)= 0.73557E-01
rms(prec ) = 0.87393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1114
2.2703 1.3358 0.9801 0.9801 0.7761 0.3257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -22017.33901064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69051052
PAW double counting = 19096.24356286 -18951.95173819
entropy T*S EENTRO = 0.04364648
eigenvalues EBANDS = -2229.76175386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79912821 eV
energy without entropy = -382.84277469 energy(sigma->0) = -382.81367704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.9810733E-02 (-0.4229344E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1561917 magnetization
Broyden mixing:
rms(total) = 0.55841E-01 rms(broyden)= 0.55772E-01
rms(prec ) = 0.69973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1866
2.1596 2.1596 1.1037 1.1037 0.7080 0.7080 0.3637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -22024.97782675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83201419
PAW double counting = 19094.67986628 -18950.35819079
entropy T*S EENTRO = 0.04297846
eigenvalues EBANDS = -2222.28381348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78931748 eV
energy without entropy = -382.83229593 energy(sigma->0) = -382.80364363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1138859E-01 (-0.1318127E-01)
number of electron 184.0000044 magnetization
augmentation part 6.1573080 magnetization
Broyden mixing:
rms(total) = 0.68263E-01 rms(broyden)= 0.68000E-01
rms(prec ) = 0.78330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1600
2.3066 2.3066 1.1388 1.1388 0.8455 0.8455 0.3489 0.3489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -22043.76008165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13900511
PAW double counting = 19060.58604411 -18916.19508919
entropy T*S EENTRO = 0.04267983
eigenvalues EBANDS = -2203.86614171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77792889 eV
energy without entropy = -382.82060872 energy(sigma->0) = -382.79215550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.9025856E-02 (-0.5727045E-02)
number of electron 184.0000045 magnetization
augmentation part 6.1555029 magnetization
Broyden mixing:
rms(total) = 0.29124E-01 rms(broyden)= 0.28900E-01
rms(prec ) = 0.38790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
2.6656 2.6656 1.0448 1.0448 1.0117 1.0117 0.4817 0.4817 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -22052.67714541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30809905
PAW double counting = 19063.83974694 -18919.43481394
entropy T*S EENTRO = 0.04153546
eigenvalues EBANDS = -2195.12197975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76890304 eV
energy without entropy = -382.81043849 energy(sigma->0) = -382.78274819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1744649E-02 (-0.8067741E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1535750 magnetization
Broyden mixing:
rms(total) = 0.19383E-01 rms(broyden)= 0.19313E-01
rms(prec ) = 0.26168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2213
3.0019 2.5627 1.0702 1.0702 1.1379 1.1379 0.9979 0.4623 0.4623 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -22064.58904188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49978531
PAW double counting = 19049.40089582 -18904.97451916
entropy T*S EENTRO = 0.04156805
eigenvalues EBANDS = -2183.42499044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77064768 eV
energy without entropy = -382.81221573 energy(sigma->0) = -382.78450370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8714684E-02 (-0.4000513E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1518416 magnetization
Broyden mixing:
rms(total) = 0.14967E-01 rms(broyden)= 0.14962E-01
rms(prec ) = 0.20293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
3.3917 2.5235 1.3859 1.3859 1.1034 1.1034 0.9618 0.9618 0.4704 0.4704
0.3111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -22071.82370443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57337202
PAW double counting = 19037.68642279 -18893.25438910
entropy T*S EENTRO = 0.04096530
eigenvalues EBANDS = -2176.27768357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77936237 eV
energy without entropy = -382.82032767 energy(sigma->0) = -382.79301747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1412916E-01 (-0.4267410E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1514412 magnetization
Broyden mixing:
rms(total) = 0.11065E-01 rms(broyden)= 0.11031E-01
rms(prec ) = 0.14213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3759
4.3312 2.4839 2.1848 1.0226 1.0226 1.1527 1.1527 0.9590 0.9590 0.4655
0.4655 0.3109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -22080.88507698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64235629
PAW double counting = 19021.95113238 -18877.51361332
entropy T*S EENTRO = 0.04115049
eigenvalues EBANDS = -2167.30509501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79349153 eV
energy without entropy = -382.83464202 energy(sigma->0) = -382.80720836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8590597E-02 (-0.2842910E-03)
number of electron 184.0000045 magnetization
augmentation part 6.1509098 magnetization
Broyden mixing:
rms(total) = 0.74180E-02 rms(broyden)= 0.74047E-02
rms(prec ) = 0.89930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3495
4.5272 2.4881 2.2532 1.0860 1.0860 1.1332 1.1332 1.0374 0.7786 0.7786
0.4655 0.4655 0.3109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -22086.68967028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68456642
PAW double counting = 19015.42421943 -18870.98566659
entropy T*S EENTRO = 0.04059807
eigenvalues EBANDS = -2161.55178379
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80208213 eV
energy without entropy = -382.84268020 energy(sigma->0) = -382.81561482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5575983E-02 (-0.6924460E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1508262 magnetization
Broyden mixing:
rms(total) = 0.69235E-02 rms(broyden)= 0.69192E-02
rms(prec ) = 0.80847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3931
4.8550 2.4611 2.4611 1.3087 1.3087 1.1280 1.1280 1.0657 0.8721 0.8721
0.8010 0.4654 0.4654 0.3109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -22088.15660403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68516671
PAW double counting = 19016.48368631 -18872.04527482
entropy T*S EENTRO = 0.04052809
eigenvalues EBANDS = -2160.09081498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80765811 eV
energy without entropy = -382.84818620 energy(sigma->0) = -382.82116747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.6259746E-02 (-0.3532360E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1507601 magnetization
Broyden mixing:
rms(total) = 0.39384E-02 rms(broyden)= 0.39375E-02
rms(prec ) = 0.49173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
6.3435 2.7961 2.2487 1.8660 1.3249 1.3249 1.0853 1.0853 0.9114 0.9114
0.8321 0.8321 0.4654 0.4654 0.3109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -22089.87395245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68932378
PAW double counting = 19021.76611888 -18877.32750324
entropy T*S EENTRO = 0.04049391
eigenvalues EBANDS = -2158.38405335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81391786 eV
energy without entropy = -382.85441177 energy(sigma->0) = -382.82741583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6334106E-02 (-0.3751435E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1509528 magnetization
Broyden mixing:
rms(total) = 0.26705E-02 rms(broyden)= 0.26682E-02
rms(prec ) = 0.31962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5511
6.8914 3.0069 2.3731 1.9035 1.1750 1.1750 1.2354 1.2354 0.9092 0.9092
0.9939 0.9939 0.7743 0.4654 0.4654 0.3109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -22091.50278752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68319157
PAW double counting = 19021.82346699 -18877.38271367
entropy T*S EENTRO = 0.04037122
eigenvalues EBANDS = -2156.75743518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82025196 eV
energy without entropy = -382.86062318 energy(sigma->0) = -382.83370903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2646165E-02 (-0.1287306E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1509458 magnetization
Broyden mixing:
rms(total) = 0.17463E-02 rms(broyden)= 0.17418E-02
rms(prec ) = 0.20883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5734
7.1983 3.2537 2.2399 2.2399 1.3996 1.3996 1.1792 1.1792 0.9857 0.9857
0.8800 0.8800 0.8431 0.8431 0.4654 0.4654 0.3109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -22091.83666858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68059884
PAW double counting = 19022.83869531 -18878.39796681
entropy T*S EENTRO = 0.04036171
eigenvalues EBANDS = -2156.42357323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82289813 eV
energy without entropy = -382.86325984 energy(sigma->0) = -382.83635203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2041523E-02 (-0.1008067E-04)
number of electron 184.0000045 magnetization
augmentation part 6.1507761 magnetization
Broyden mixing:
rms(total) = 0.14377E-02 rms(broyden)= 0.14359E-02
rms(prec ) = 0.16764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6265
7.6408 3.8351 2.2918 2.2918 1.5444 1.5444 1.1674 1.1674 1.0589 1.0589
0.8782 0.8782 0.9773 0.8507 0.8507 0.4654 0.4654 0.3109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -22091.95877342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67651144
PAW double counting = 19023.32770179 -18878.88696421
entropy T*S EENTRO = 0.04030272
eigenvalues EBANDS = -2156.29937260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82493965 eV
energy without entropy = -382.86524237 energy(sigma->0) = -382.83837389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1357335E-02 (-0.6953310E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1507753 magnetization
Broyden mixing:
rms(total) = 0.94971E-03 rms(broyden)= 0.94915E-03
rms(prec ) = 0.10811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6377
7.9853 4.0418 2.3524 2.3524 1.3591 1.3591 1.4314 1.4314 1.0685 1.0685
0.8711 0.8711 0.9428 0.9428 0.9098 0.8879 0.4654 0.4654 0.3109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -22092.02366993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67328493
PAW double counting = 19024.07946145 -18879.63866509
entropy T*S EENTRO = 0.04029324
eigenvalues EBANDS = -2156.23265620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82629698 eV
energy without entropy = -382.86659023 energy(sigma->0) = -382.83972806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4863953E-03 (-0.1748766E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1507996 magnetization
Broyden mixing:
rms(total) = 0.60113E-03 rms(broyden)= 0.60069E-03
rms(prec ) = 0.70170E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7021
8.2964 4.5461 2.5593 2.5593 1.8856 1.5070 1.5070 1.2699 0.8832 0.8832
1.0221 1.0221 1.0726 1.0726 1.0215 0.8460 0.8460 0.4654 0.4654 0.3109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -22092.03729696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67238444
PAW double counting = 19024.13295417 -18879.69203098
entropy T*S EENTRO = 0.04028010
eigenvalues EBANDS = -2156.21872877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82678338 eV
energy without entropy = -382.86706347 energy(sigma->0) = -382.84021008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.4108876E-03 (-0.2541900E-05)
number of electron 184.0000045 magnetization
augmentation part 6.1508095 magnetization
Broyden mixing:
rms(total) = 0.51478E-03 rms(broyden)= 0.51325E-03
rms(prec ) = 0.56991E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7236
8.5515 5.1535 2.7655 2.5617 1.4853 1.4853 1.5842 1.5842 1.1658 1.1658
1.0354 1.0354 0.8771 0.8771 0.3109 0.4654 0.4654 1.0928 0.8559 0.8559
0.8210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -22092.02195357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67174467
PAW double counting = 19024.25499533 -18879.81401064
entropy T*S EENTRO = 0.04029235
eigenvalues EBANDS = -2156.23391702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82719427 eV
energy without entropy = -382.86748662 energy(sigma->0) = -382.84062505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1237160E-03 (-0.4136970E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1507943 magnetization
Broyden mixing:
rms(total) = 0.39123E-03 rms(broyden)= 0.39116E-03
rms(prec ) = 0.42846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7329
8.5942 5.3912 2.8381 2.5984 2.0430 1.5547 1.5547 1.3911 1.3911 1.1174
1.1174 1.0278 1.0278 0.8748 0.8748 0.3109 0.4654 0.4654 0.9195 0.9195
0.8235 0.8235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -22092.02043689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67171659
PAW double counting = 19024.22470744 -18879.78379672
entropy T*S EENTRO = 0.04028048
eigenvalues EBANDS = -2156.23544351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82731798 eV
energy without entropy = -382.86759846 energy(sigma->0) = -382.84074481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7412979E-04 (-0.3537481E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1507776 magnetization
Broyden mixing:
rms(total) = 0.19963E-03 rms(broyden)= 0.19947E-03
rms(prec ) = 0.23263E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7141
8.6090 5.4340 2.9095 2.5837 1.5180 1.5180 1.7369 1.7369 1.3961 1.1905
1.1905 1.1072 1.1072 0.8742 0.8742 0.3109 0.4654 0.4654 0.9015 0.9015
0.8483 0.8722 0.8722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -22092.01764793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67172814
PAW double counting = 19023.90404537 -18879.46321983
entropy T*S EENTRO = 0.04027004
eigenvalues EBANDS = -2156.23822253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82739211 eV
energy without entropy = -382.86766215 energy(sigma->0) = -382.84081546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3604960E-04 (-0.1126283E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1507745 magnetization
Broyden mixing:
rms(total) = 0.10761E-03 rms(broyden)= 0.10727E-03
rms(prec ) = 0.13272E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7689
8.8514 5.6534 3.3252 2.4391 2.2628 2.2628 1.6103 1.6103 1.3202 1.3202
0.3109 0.4654 0.4654 0.8753 0.8753 1.0217 1.0217 1.0806 1.0806 1.1327
0.9057 0.8707 0.8460 0.8460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -22092.01676769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67172905
PAW double counting = 19023.76300597 -18879.32217822
entropy T*S EENTRO = 0.04025845
eigenvalues EBANDS = -2156.23913035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82742816 eV
energy without entropy = -382.86768661 energy(sigma->0) = -382.84084765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3977676E-04 (-0.1721583E-06)
number of electron 184.0000045 magnetization
augmentation part 6.1507890 magnetization
Broyden mixing:
rms(total) = 0.12545E-03 rms(broyden)= 0.12528E-03
rms(prec ) = 0.13779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7837
8.9399 5.8436 3.8308 2.5290 2.5290 1.8845 1.4942 1.4942 1.3782 1.3782
1.3703 1.3703 0.3109 0.4654 0.4654 0.8744 0.8744 1.0599 1.0599 0.9725
0.9725 0.9115 0.9115 0.8363 0.8363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -22092.01518539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67172046
PAW double counting = 19023.65097900 -18879.21013618
entropy T*S EENTRO = 0.04024857
eigenvalues EBANDS = -2156.24074902
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82746794 eV
energy without entropy = -382.86771651 energy(sigma->0) = -382.84088413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1136646E-04 (-0.6987014E-07)
number of electron 184.0000045 magnetization
augmentation part 6.1507846 magnetization
Broyden mixing:
rms(total) = 0.11593E-03 rms(broyden)= 0.11585E-03
rms(prec ) = 0.12406E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7865
8.9684 6.1551 4.0068 2.5783 2.5783 2.0544 1.5599 1.5599 1.5157 1.5157
1.3112 1.3112 0.3109 0.4654 0.4654 0.8745 0.8745 1.0241 1.0241 1.0086
1.0086 0.9507 0.9507 0.8292 0.8292 0.7172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -22092.01098071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67174547
PAW double counting = 19023.65028879 -18879.20946030
entropy T*S EENTRO = 0.04024439
eigenvalues EBANDS = -2156.24497156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82747931 eV
energy without entropy = -382.86772369 energy(sigma->0) = -382.84089410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5607904E-05 (-0.5083035E-07)
number of electron 184.0000045 magnetization
augmentation part 6.1507846 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.03394902
-Hartree energ DENC = -22092.00725357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67176849
PAW double counting = 19023.72654252 -18879.28571121
entropy T*S EENTRO = 0.04024427
eigenvalues EBANDS = -2156.24873003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82748491 eV
energy without entropy = -382.86772919 energy(sigma->0) = -382.84089967
--------------------------------------------------------------------------------------------------------
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 -57.6033 2 -57.5472 3 -57.9339 4 -57.7004 5 -57.4363
6 -58.0462 7 -93.1785 8 -93.3942 9 -93.3038 10 -93.0215
11 -92.9753 12 -93.2029 13 -93.6004 14 -93.2975 15 -93.0574
16 -93.1875 17 -79.4798 18 -79.9283 19 -80.3746 20 -80.1082
21 -79.5191 22 -79.9230 23 -80.5135 24 -80.2910 25 -72.1899
26 -72.3704 27 -72.5142 28 -72.1626 29 -72.6461 30 -72.4174
31 -41.7150 32 -41.6283 33 -43.5285 34 -41.3617 35 -41.3034
36 -41.3955 37 -41.7987 38 -41.8886 39 -41.8802 40 -44.7147
41 -44.5400 42 -40.0587 43 -39.9600 44 -40.0217 45 -40.0181
46 -39.9297 47 -40.0069 48 -43.0799 49 -43.0959 50 -43.2075
51 -43.2226 52 -41.8404 53 -41.7277 54 -43.6145 55 -41.7943
56 -41.4072 57 -41.5372 58 -41.8252 59 -41.8852 60 -41.8212
61 -44.8217 62 -44.7245 63 -40.0874 64 -40.0185 65 -40.1134
66 -40.0884 67 -40.1639 68 -40.1767 69 -43.3579 70 -43.3238
71 -43.1395 72 -43.1490
E-fermi : -5.3625 XC(G=0): -1.0286 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0744 2.00000
2 -24.8883 2.00000
3 -24.5082 2.00000
4 -24.3812 2.00000
5 -24.2420 2.00000
6 -24.2150 2.00000
7 -23.7160 2.00000
8 -23.6894 2.00000
9 -20.8301 2.00000
10 -20.6993 2.00000
11 -20.5788 2.00000
12 -20.5138 2.00000
13 -19.8090 2.00000
14 -19.7495 2.00000
15 -17.7089 2.00000
16 -17.2999 2.00000
17 -16.9792 2.00000
18 -16.7127 2.00000
19 -16.4480 2.00000
20 -16.2404 2.00000
21 -13.7586 2.00000
22 -13.7319 2.00000
23 -13.4670 2.00000
24 -13.3270 2.00000
25 -13.0300 2.00000
26 -12.9871 2.00000
27 -12.5446 2.00000
28 -12.4259 2.00000
29 -12.3900 2.00000
30 -12.3414 2.00000
31 -11.8275 2.00000
32 -11.7689 2.00000
33 -11.7340 2.00000
34 -11.6222 2.00000
35 -11.5490 2.00000
36 -11.4890 2.00000
37 -10.7368 2.00000
38 -10.7230 2.00000
39 -10.5843 2.00000
40 -10.3273 2.00000
41 -10.1724 2.00000
42 -10.1040 2.00000
43 -9.9023 2.00000
44 -9.8572 2.00000
45 -9.8236 2.00000
46 -9.8208 2.00000
47 -9.7684 2.00000
48 -9.6637 2.00000
49 -9.5231 2.00000
50 -9.4751 2.00000
51 -9.4224 2.00000
52 -9.3755 2.00000
53 -9.2339 2.00000
54 -9.1764 2.00000
55 -9.1275 2.00000
56 -9.0495 2.00000
57 -8.8624 2.00000
58 -8.8234 2.00000
59 -8.7436 2.00000
60 -8.6649 2.00000
61 -8.6172 2.00000
62 -8.4345 2.00000
63 -8.3259 2.00000
64 -8.2635 2.00000
65 -8.2318 2.00000
66 -8.1492 2.00000
67 -8.0521 2.00000
68 -7.9475 2.00000
69 -7.8570 2.00000
70 -7.7769 2.00000
71 -7.7382 2.00000
72 -7.5749 2.00000
73 -7.4936 2.00000
74 -7.4127 2.00000
75 -7.3260 2.00000
76 -7.2670 2.00000
77 -7.2138 2.00000
78 -7.1589 2.00000
79 -7.0368 2.00000
80 -7.0283 2.00000
81 -6.8828 2.00000
82 -6.8251 2.00000
83 -6.7438 2.00000
84 -6.5085 2.00000
85 -6.2812 2.00000
86 -6.2734 2.00000
87 -6.0429 2.00002
88 -5.9560 2.00022
89 -5.8279 2.00485
90 -5.5882 2.06766
91 -5.5481 2.03189
92 -5.4958 1.89537
93 -0.9712 -0.00000
94 -0.6881 -0.00000
95 -0.5898 -0.00000
96 -0.4771 -0.00000
97 -0.3084 -0.00000
98 -0.2755 -0.00000
99 -0.1155 -0.00000
100 -0.0337 0.00000
101 0.0403 0.00000
102 0.1720 0.00000
103 0.2071 0.00000
104 0.2314 0.00000
105 0.2916 0.00000
106 0.3460 0.00000
107 0.4035 0.00000
108 0.4202 0.00000
109 0.4881 0.00000
110 0.5257 0.00000
111 0.5309 0.00000
112 0.5697 0.00000
113 0.6278 0.00000
114 0.6694 0.00000
115 0.7045 0.00000
116 0.7245 0.00000
117 0.7426 0.00000
118 0.7737 0.00000
119 0.8177 0.00000
120 0.8487 0.00000
121 0.8711 0.00000
122 0.8820 0.00000
123 0.9050 0.00000
124 0.9299 0.00000
125 0.9695 0.00000
126 1.0275 0.00000
127 1.0556 0.00000
128 1.0678 0.00000
129 1.0895 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 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.258 -3.075 0.019 -0.193 -0.117 0.002 -0.030 -0.018
-3.075 1.329 -0.013 0.156 0.086 -0.001 0.017 0.010
0.019 -0.013 1.592 -0.006 0.004 0.137 0.005 -0.006
-0.193 0.156 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.117 0.086 0.004 -0.007 1.594 -0.006 0.002 0.128
0.002 -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 3117.58383 5830.15783 6810.27989 1217.67235 1106.66144 -1028.39540
Hartree 5165.00471 7857.88545 9069.09940 1009.05589 944.74535 -981.11936
E(xc) -724.50923 -723.92584 -724.62137 0.54867 0.39316 0.02405
Local -10262.48207-15650.42404-17885.63812 -2185.39424 -2038.12072 2021.86342
n-local -62.66829 -63.81017 -66.20541 0.30571 0.57679 0.88782
augment 10.00561 9.30425 11.89892 -2.13215 -0.58276 -0.49248
Kinetic 2736.23993 2720.91221 2760.62854 -43.42967 -14.59088 -11.96677
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.0627650 -7.1375608 -11.7954023 -3.3734461 -0.9176263 0.8012742
in kB -1.4353310 -1.2706265 -2.0998140 -0.6005399 -0.1633556 0.1426426
external PRESSURE = -1.6019238 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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0.510E+02 0.686E+02 -.727E+02 -.483E+02 -.684E+02 0.716E+02 -.233E+01 -.652E+00 0.176E+01 0.231E-04 0.423E-04 0.330E-04
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0.280E+02 -.561E+01 0.319E+02 -.306E+02 0.849E+01 -.357E+02 0.301E+01 -.345E+01 0.348E+01 0.240E-04 -.568E-05 0.186E-04
0.629E+01 -.621E+01 -.779E+02 -.643E+01 0.810E+01 0.824E+02 0.242E+00 -.209E+01 -.475E+01 0.299E-05 -.853E-05 -.647E-05
0.413E+02 0.669E+02 -.202E+02 -.440E+02 -.721E+02 0.205E+02 0.268E+01 0.476E+01 -.234E+00 0.112E-04 0.229E-04 0.215E-04
0.363E+02 0.779E+02 0.169E+02 -.378E+02 -.830E+02 -.172E+02 0.142E+01 0.518E+01 0.339E+00 -.129E-04 -.702E-04 0.161E-04
0.351E+02 -.594E+01 0.695E+02 -.365E+02 0.827E+01 -.741E+02 0.142E+01 -.233E+01 0.460E+01 -.216E-04 0.730E-04 -.737E-04
0.564E+02 0.630E+01 -.218E+02 -.594E+02 -.409E+01 0.257E+02 0.304E+01 -.222E+01 -.386E+01 -.500E-04 0.588E-04 0.888E-04
-.227E+02 0.128E+03 -.135E+02 0.235E+02 -.136E+03 0.134E+02 -.771E+00 0.825E+01 0.872E-01 0.196E-05 -.109E-03 0.218E-04
0.151E+02 0.310E+02 0.111E+03 -.182E+02 -.318E+02 -.119E+03 0.317E+01 0.813E+00 0.763E+01 0.424E-05 0.181E-04 0.327E-04
-.587E+02 0.210E+02 -.401E+02 0.600E+02 -.223E+02 0.426E+02 -.137E+01 0.126E+01 -.249E+01 -.336E-04 0.343E-05 -.222E-04
-.711E+02 0.144E+01 0.336E+02 0.731E+02 -.146E+01 -.360E+02 -.197E+01 0.183E-01 0.237E+01 -.421E-04 0.290E-04 -.162E-04
0.111E+02 -.527E+02 -.266E+02 -.127E+02 0.552E+02 0.268E+02 0.168E+01 -.254E+01 -.268E+00 -.250E-04 -.198E-04 -.584E-04
0.721E-01 0.129E+02 -.526E+02 -.110E+01 -.151E+02 0.545E+02 0.103E+01 0.218E+01 -.194E+01 -.259E-04 -.110E-04 -.414E-04
0.254E+02 -.382E+02 0.163E+01 -.284E+02 0.382E+02 -.140E+01 0.298E+01 0.988E-02 -.238E+00 0.126E-04 -.110E-05 -.129E-04
-.230E+02 -.656E+02 0.706E+00 0.240E+02 0.685E+02 -.167E+00 -.103E+01 -.287E+01 -.549E+00 -.261E-04 -.330E-04 -.263E-04
0.177E+02 0.315E+02 0.664E+02 -.213E+02 -.369E+02 -.696E+02 0.352E+01 0.541E+01 0.319E+01 -.505E-04 -.614E-04 -.415E-04
-.903E+02 -.256E+02 0.532E+02 0.970E+02 0.262E+02 -.558E+02 -.669E+01 -.569E+00 0.258E+01 0.545E-04 0.204E-05 -.305E-04
-.794E+02 0.411E+02 -.382E+02 0.839E+02 -.463E+02 0.402E+02 -.451E+01 0.521E+01 -.201E+01 -.859E-04 0.321E-04 -.551E-04
-.680E+02 -.733E+02 0.135E+02 0.716E+02 0.788E+02 -.162E+02 -.357E+01 -.556E+01 0.276E+01 -.822E-04 -.732E-04 -.167E-04
-----------------------------------------------------------------------------------------------
-.430E+02 0.217E+02 0.923E+02 -.128E-12 0.213E-12 -.298E-12 0.430E+02 -.217E+02 -.923E+02 0.178E-02 0.945E-04 -.257E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86643 10.52104 6.35289 -0.012329 0.011609 0.001498
11.24411 8.34194 8.54937 -0.005146 -0.000116 -0.001306
13.96819 10.24745 6.19450 0.064211 0.069718 -0.257908
17.39290 7.13245 4.62511 -0.002700 -0.006321 0.014978
15.49352 7.95044 6.92824 0.364240 -0.397735 0.581471
15.08727 5.13839 4.00206 0.002867 -0.005960 0.005888
10.29371 9.86110 8.01849 0.024524 0.008380 -0.005092
12.51965 11.37088 6.28698 -0.397946 0.401877 -0.013888
7.13687 9.53304 8.35862 0.017015 0.008277 -0.006185
5.46667 7.87277 10.20754 0.002472 -0.003797 0.008091
7.01588 6.55920 7.87046 0.006114 -0.012089 -0.000414
17.24787 7.79686 6.38431 0.373393 -0.045160 -0.053141
16.91451 5.34989 4.35721 0.000436 0.018790 -0.010757
19.24180 10.19963 6.88642 -0.018620 0.009566 -0.035648
18.97025 12.37616 8.94910 -0.077668 -0.031947 -0.090222
18.05946 12.89608 6.10682 -0.021053 -0.018519 -0.100572
10.39236 11.06619 9.14715 0.005758 -0.000953 0.002185
8.70783 9.42105 7.89930 -0.047604 -0.019822 0.004757
12.57131 12.25111 7.71683 -0.008963 0.033245 0.043903
12.53088 12.38366 4.97124 -0.074804 0.141154 -0.111220
18.11203 6.82141 7.40041 0.148195 -0.047220 0.037282
17.92860 9.30592 6.45476 -0.113955 -0.122659 -0.008431
17.37288 4.57756 5.77058 0.006126 -0.007715 0.006008
17.80566 4.61083 3.15849 -0.001399 0.007490 -0.007227
6.54812 7.95937 8.83003 -0.001583 -0.007838 0.001742
7.05265 6.80598 6.16660 -0.000823 -0.004637 -0.011268
4.04150 8.83871 10.10015 -0.009340 0.004545 0.002741
18.77357 11.82244 7.28660 0.039381 -0.031277 0.135927
18.38993 12.51336 4.45465 -0.018732 0.017727 0.119047
20.55207 12.76958 9.48849 0.123376 0.040044 0.041586
10.85245 9.71256 5.60200 0.001953 0.005218 -0.000233
10.11822 11.26450 6.02263 -0.004349 -0.013853 0.002608
11.10577 11.70951 8.95150 -0.002786 -0.002241 -0.002905
11.14421 7.52185 7.82191 -0.002080 -0.000560 0.003136
10.86380 7.98069 9.51685 0.002983 -0.002415 0.000778
12.31538 8.56133 8.67382 0.002912 0.000547 0.002073
14.94705 10.76406 6.18551 -0.189281 0.050929 0.030108
13.94565 9.60786 5.28105 -0.221655 0.413725 0.247332
14.00396 9.55791 7.05394 -0.490792 0.680967 -0.100165
13.32883 12.83838 7.87023 -0.016480 -0.002659 -0.009531
13.38303 12.55801 4.54204 -0.016445 0.012164 0.020753
6.96386 10.44669 9.52861 0.002386 -0.000923 -0.004306
6.37178 10.06472 7.19287 0.003534 0.000987 -0.001873
5.08020 6.43824 10.32975 0.005111 0.007406 0.001324
6.15798 8.35911 11.43623 0.002345 0.004897 -0.001592
8.39383 6.12527 8.24449 -0.004287 0.002440 -0.003304
6.02202 5.49075 8.17512 -0.000200 0.003544 0.000069
7.84550 7.28648 5.74763 -0.001845 0.000955 0.000492
6.19836 7.01977 5.65670 -0.000078 0.001618 0.001549
4.03576 9.79063 10.45662 0.001413 -0.000730 -0.001715
3.36144 8.72017 9.35349 0.000406 -0.000441 0.000854
16.81033 7.76736 3.93576 -0.001042 0.004260 -0.009367
18.45267 7.23495 4.33146 0.001127 0.005866 -0.001179
18.06184 5.87934 7.13841 0.015264 -0.024042 0.007443
14.93243 8.59422 6.26592 0.459427 -0.569499 -0.230066
15.43721 8.40500 7.94094 0.101911 -0.197884 -0.251923
14.97015 6.99387 6.96679 0.002733 -0.394412 0.068719
14.80719 4.07608 3.93245 0.002782 0.005212 0.002926
14.81019 5.62156 3.05157 -0.004005 -0.000905 -0.004184
14.47473 5.59641 4.79336 0.002367 -0.006567 0.005034
17.45272 3.61063 5.73712 0.008056 -0.000633 -0.000433
17.40956 4.53007 2.27754 0.001939 0.001651 0.001980
19.90096 9.62493 8.09478 0.010952 -0.001643 0.022503
20.19258 10.19276 5.73548 -0.000173 -0.000545 0.003887
18.14450 13.61852 9.04743 0.003340 -0.016502 -0.012486
18.47904 11.31506 9.87548 0.004605 0.012787 -0.037007
16.56674 12.87735 6.22112 -0.019705 0.006625 -0.009082
18.56711 14.27122 6.37863 0.002282 0.026238 -0.010184
17.90094 11.73942 4.01154 -0.005288 -0.010101 -0.023246
19.34034 12.58116 4.09759 0.012788 -0.005234 -0.015197
21.19430 12.02760 9.75867 -0.018190 0.010394 -0.002790
21.06185 13.55201 9.08286 -0.019376 -0.015300 0.015377
-----------------------------------------------------------------------------------
total drift: 0.012277 -0.061825 0.019947
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.8274849138 eV
energy without entropy= -382.8677291861 energy(sigma->0) = -382.84089967
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.178
2 0.672 1.504 0.017 2.194
3 0.677 1.512 0.018 2.207
4 0.672 1.491 0.013 2.176
5 0.678 1.529 0.018 2.225
6 0.672 1.504 0.017 2.192
7 0.666 0.960 0.335 1.961
8 0.675 0.973 0.325 1.973
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.669 0.964 0.337 1.970
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.238 1.896
16 0.679 0.979 0.239 1.896
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.242 2.950 0.010 4.202
20 1.245 2.946 0.011 4.201
21 1.245 2.949 0.011 4.204
22 1.235 2.972 0.005 4.212
23 1.242 2.951 0.010 4.203
24 1.245 2.944 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 2.233 0.014 3.211
30 0.963 2.238 0.014 3.215
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
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 0.160 0.002 0.000 0.162
38 0.160 0.002 0.000 0.162
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 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 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.167 0.003 0.000 0.170
56 0.160 0.002 0.000 0.162
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 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.83 3.05 91.99
total amount of memory used by VASP MPI-rank0 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 311.725
User time (sec): 307.182
System time (sec): 4.543
Elapsed time (sec): 311.789
Maximum memory used (kb): 2911124.
Average memory used (kb): N/A
Minor page faults: 240268
Major page faults: 0
Voluntary context switches: 3355