iterations/neb0_image08_iter23_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 01:59:44
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.362 0.526 0.424- 32 1.10 31 1.10 8 1.86 7 1.88
2 0.375 0.416 0.570- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.465 0.517 0.411- 39 1.10 38 1.10 37 1.10 8 1.85
4 0.580 0.357 0.308- 53 1.10 52 1.11 13 1.86 12 1.88
5 0.519 0.391 0.466- 55 1.09 57 1.11 56 1.11 12 1.86
6 0.503 0.258 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.492 0.535- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.416 0.572 0.417- 20 1.67 19 1.69 3 1.85 1 1.86
9 0.238 0.476 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.183 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.234 0.327 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.577 0.388 0.427- 21 1.65 22 1.66 5 1.86 4 1.88
13 0.563 0.269 0.290- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.641 0.511 0.459- 63 1.49 64 1.49 22 1.65 28 1.73
15 0.632 0.620 0.596- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.601 0.646 0.407- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.347 0.552 0.610- 33 0.98 7 1.65
18 0.291 0.470 0.527- 9 1.64 7 1.65
19 0.419 0.613 0.516- 40 0.97 8 1.69
20 0.416 0.623 0.328- 41 0.97 8 1.67
21 0.607 0.341 0.494- 54 0.98 12 1.65
22 0.597 0.466 0.430- 14 1.65 12 1.66
23 0.579 0.230 0.385- 61 0.97 13 1.68
24 0.593 0.232 0.210- 62 0.97 13 1.66
25 0.219 0.397 0.589- 9 1.75 10 1.75 11 1.76
26 0.235 0.339 0.411- 48 1.02 49 1.02 11 1.72
27 0.135 0.441 0.673- 50 1.02 51 1.02 10 1.73
28 0.625 0.592 0.486- 14 1.73 16 1.75 15 1.76
29 0.613 0.626 0.298- 69 1.02 70 1.02 16 1.72
30 0.685 0.640 0.633- 71 1.02 72 1.02 15 1.72
31 0.362 0.485 0.374- 1 1.10
32 0.337 0.562 0.401- 1 1.10
33 0.371 0.584 0.597- 17 0.98
34 0.372 0.375 0.522- 2 1.10
35 0.363 0.398 0.634- 2 1.10
36 0.411 0.427 0.578- 2 1.10
37 0.498 0.540 0.413- 3 1.10
38 0.462 0.484 0.352- 3 1.10
39 0.462 0.486 0.471- 3 1.10
40 0.445 0.641 0.525- 19 0.97
41 0.446 0.627 0.303- 20 0.97
42 0.233 0.521 0.635- 9 1.49
43 0.213 0.502 0.480- 9 1.49
44 0.170 0.321 0.689- 10 1.49
45 0.206 0.417 0.762- 10 1.49
46 0.280 0.305 0.550- 11 1.49
47 0.201 0.273 0.545- 11 1.49
48 0.262 0.363 0.383- 26 1.02
49 0.207 0.350 0.377- 26 1.02
50 0.135 0.488 0.697- 27 1.02
51 0.112 0.435 0.624- 27 1.02
52 0.560 0.390 0.263- 4 1.11
53 0.615 0.363 0.288- 4 1.10
54 0.602 0.294 0.476- 21 0.98
55 0.503 0.421 0.413- 5 1.09
56 0.515 0.419 0.529- 5 1.11
57 0.500 0.343 0.468- 5 1.11
58 0.493 0.205 0.262- 6 1.10
59 0.493 0.282 0.203- 6 1.10
60 0.482 0.281 0.320- 6 1.10
61 0.581 0.182 0.382- 23 0.97
62 0.580 0.228 0.152- 24 0.97
63 0.663 0.482 0.540- 14 1.49
64 0.673 0.511 0.382- 14 1.49
65 0.604 0.682 0.603- 15 1.49
66 0.616 0.567 0.658- 15 1.49
67 0.552 0.645 0.414- 16 1.50
68 0.618 0.715 0.425- 16 1.49
69 0.596 0.588 0.267- 29 1.02
70 0.644 0.630 0.273- 29 1.02
71 0.706 0.602 0.651- 30 1.02
72 0.702 0.679 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)
0.362058520 0.525622970 0.423518930
0.375210930 0.416046200 0.569976620
0.464589020 0.516660780 0.410804180
0.579727110 0.357477110 0.308012980
0.518516350 0.391090100 0.465598700
0.502526990 0.258002830 0.266788550
0.343490110 0.491996430 0.534775530
0.415662890 0.572424040 0.417443350
0.238285460 0.475514300 0.557232890
0.182655670 0.392573330 0.680633170
0.234261580 0.326828120 0.524684970
0.577246360 0.388413930 0.426606940
0.563443790 0.268543610 0.290267920
0.640775910 0.510865440 0.459013190
0.631931820 0.619837220 0.596417720
0.601492210 0.645759790 0.407042900
0.346829560 0.552207340 0.609937300
0.290632420 0.469768440 0.526691400
0.418531780 0.613231460 0.515770720
0.416259370 0.622548790 0.328293410
0.607019570 0.340509230 0.493967380
0.596950140 0.465733920 0.430364860
0.578730160 0.229946800 0.384563750
0.593144010 0.231752700 0.210360370
0.218660780 0.396833430 0.588718790
0.235492540 0.339103630 0.411045930
0.135095820 0.440848240 0.673491860
0.625332950 0.591938330 0.486055130
0.612698430 0.626214650 0.297660060
0.684761720 0.639815730 0.633127600
0.362361620 0.485034100 0.373547470
0.336711590 0.561963550 0.401376030
0.370587490 0.584427160 0.596873400
0.371863410 0.375002100 0.521574170
0.362545970 0.397976980 0.634497560
0.410918100 0.426982960 0.578303820
0.497697580 0.540175100 0.412600310
0.462415940 0.483793860 0.352288420
0.461656030 0.485939030 0.471073040
0.444662230 0.641163150 0.524773310
0.446110460 0.627183840 0.303417440
0.232563310 0.521262020 0.635204980
0.212826060 0.502193810 0.479514680
0.169793520 0.320893260 0.688800010
0.205711550 0.417000580 0.762470910
0.280199470 0.305202080 0.549628400
0.201116420 0.273469000 0.545081040
0.261898850 0.363273970 0.383232820
0.206999460 0.349960820 0.377185550
0.134941930 0.488490360 0.697127420
0.112453800 0.434938920 0.623643000
0.560011670 0.389534640 0.262762250
0.614876900 0.362755380 0.287935510
0.602178560 0.293801920 0.476468390
0.502653100 0.420812980 0.413183830
0.515276420 0.418698270 0.529127060
0.500000470 0.343335420 0.468025600
0.493230640 0.204877180 0.262183580
0.493215650 0.282093430 0.203404690
0.482121260 0.280780330 0.319635720
0.581460410 0.181596520 0.382391840
0.579906050 0.227584700 0.151697550
0.662919950 0.482274830 0.539581640
0.672541610 0.510639460 0.382344050
0.604401590 0.681821480 0.602732150
0.615562790 0.566854670 0.657743100
0.551683820 0.644984080 0.414498280
0.618453130 0.714681240 0.424888170
0.596233080 0.588179650 0.267152300
0.644185830 0.630147670 0.273124180
0.706121490 0.602424450 0.650543890
0.701748750 0.678812460 0.605581670
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)
0.36205852 0.52562297 0.42351893
0.37521093 0.41604620 0.56997662
0.46458902 0.51666078 0.41080418
0.57972711 0.35747711 0.30801298
0.51851635 0.39109010 0.46559870
0.50252699 0.25800283 0.26678855
0.34349011 0.49199643 0.53477553
0.41566289 0.57242404 0.41744335
0.23828546 0.47551430 0.55723289
0.18265567 0.39257333 0.68063317
0.23426158 0.32682812 0.52468497
0.57724636 0.38841393 0.42660694
0.56344379 0.26854361 0.29026792
0.64077591 0.51086544 0.45901319
0.63193182 0.61983722 0.59641772
0.60149221 0.64575979 0.40704290
0.34682956 0.55220734 0.60993730
0.29063242 0.46976844 0.52669140
0.41853178 0.61323146 0.51577072
0.41625937 0.62254879 0.32829341
0.60701957 0.34050923 0.49396738
0.59695014 0.46573392 0.43036486
0.57873016 0.22994680 0.38456375
0.59314401 0.23175270 0.21036037
0.21866078 0.39683343 0.58871879
0.23549254 0.33910363 0.41104593
0.13509582 0.44084824 0.67349186
0.62533295 0.59193833 0.48605513
0.61269843 0.62621465 0.29766006
0.68476172 0.63981573 0.63312760
0.36236162 0.48503410 0.37354747
0.33671159 0.56196355 0.40137603
0.37058749 0.58442716 0.59687340
0.37186341 0.37500210 0.52157417
0.36254597 0.39797698 0.63449756
0.41091810 0.42698296 0.57830382
0.49769758 0.54017510 0.41260031
0.46241594 0.48379386 0.35228842
0.46165603 0.48593903 0.47107304
0.44466223 0.64116315 0.52477331
0.44611046 0.62718384 0.30341744
0.23256331 0.52126202 0.63520498
0.21282606 0.50219381 0.47951468
0.16979352 0.32089326 0.68880001
0.20571155 0.41700058 0.76247091
0.28019947 0.30520208 0.54962840
0.20111642 0.27346900 0.54508104
0.26189885 0.36327397 0.38323282
0.20699946 0.34996082 0.37718555
0.13494193 0.48849036 0.69712742
0.11245380 0.43493892 0.62364300
0.56001167 0.38953464 0.26276225
0.61487690 0.36275538 0.28793551
0.60217856 0.29380192 0.47646839
0.50265310 0.42081298 0.41318383
0.51527642 0.41869827 0.52912706
0.50000047 0.34333542 0.46802560
0.49323064 0.20487718 0.26218358
0.49321565 0.28209343 0.20340469
0.48212126 0.28078033 0.31963572
0.58146041 0.18159652 0.38239184
0.57990605 0.22758470 0.15169755
0.66291995 0.48227483 0.53958164
0.67254161 0.51063946 0.38234405
0.60440159 0.68182148 0.60273215
0.61556279 0.56685467 0.65774310
0.55168382 0.64498408 0.41449828
0.61845313 0.71468124 0.42488817
0.59623308 0.58817965 0.26715230
0.64418583 0.63014767 0.27312418
0.70612149 0.60242445 0.65054389
0.70174875 0.67881246 0.60558167
position of ions in cartesian coordinates (Angst):
10.86175560 10.51245940 6.35278395
11.25632790 8.32092400 8.54964930
13.93767060 10.33321560 6.16206270
17.39181330 7.14954220 4.62019470
15.55549050 7.82180200 6.98398050
15.07580970 5.16005660 4.00182825
10.30470330 9.83992860 8.02163295
12.46988670 11.44848080 6.26165025
7.14856380 9.51028600 8.35849335
5.47967010 7.85146660 10.20949755
7.02784740 6.53656240 7.87027455
17.31739080 7.76827860 6.39910410
16.90331370 5.37087220 4.35401880
19.22327730 10.21730880 6.88519785
18.95795460 12.39674440 8.94626580
18.04476630 12.91519580 6.10564350
10.40488680 11.04414680 9.14905950
8.71897260 9.39536880 7.90037100
12.55595340 12.26462920 7.73656080
12.48778110 12.45097580 4.92440115
18.21058710 6.81018460 7.40951070
17.90850420 9.31467840 6.45547290
17.36190480 4.59893600 5.76845625
17.79432030 4.63505400 3.15540555
6.55982340 7.93666860 8.83078185
7.06477620 6.78207260 6.16568895
4.05287460 8.81696480 10.10237790
18.75998850 11.83876660 7.29082695
18.38095290 12.52429300 4.46490090
20.54285160 12.79631460 9.49691400
10.87084860 9.70068200 5.60321205
10.10134770 11.23927100 6.02064045
11.11762470 11.68854320 8.95310100
11.15590230 7.50004200 7.82361255
10.87637910 7.95953960 9.51746340
12.32754300 8.53965920 8.67455730
14.93092740 10.80350200 6.18900465
13.87247820 9.67587720 5.28432630
13.84968090 9.71878060 7.06609560
13.33986690 12.82326300 7.87159965
13.38331380 12.54367680 4.55126160
6.97689930 10.42524040 9.52807470
6.38478180 10.04387620 7.19272020
5.09380560 6.41786520 10.33200015
6.17134650 8.34001160 11.43706365
8.40598410 6.10404160 8.24442600
6.03349260 5.46938000 8.17621560
7.85696550 7.26547940 5.74849230
6.20998380 6.99921640 5.65778325
4.04825790 9.76980720 10.45691130
3.37361400 8.69877840 9.35464500
16.80035010 7.79069280 3.94143375
18.44630700 7.25510760 4.31903265
18.06535680 5.87603840 7.14702585
15.07959300 8.41625960 6.19775745
15.45829260 8.37396540 7.93690590
15.00001410 6.86670840 7.02038400
14.79691920 4.09754360 3.93275370
14.79646950 5.64186860 3.05107035
14.46363780 5.61560660 4.79453580
17.44381230 3.63193040 5.73587760
17.39718150 4.55169400 2.27546325
19.88759850 9.64549660 8.09372460
20.17624830 10.21278920 5.73516075
18.13204770 13.63642960 9.04098225
18.46688370 11.33709340 9.86614650
16.55051460 12.89968160 6.21747420
18.55359390 14.29362480 6.37332255
17.88699240 11.76359300 4.00728450
19.32557490 12.60295340 4.09686270
21.18364470 12.04848900 9.75815835
21.05246250 13.57624920 9.08372505
--------------------------------------------------------------------------------------------------------
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 1508448. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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 4252 (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) : 0.1507654E+04 (-0.4354734E+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 = 15693.02625980
-Hartree energ DENC = -21210.11808174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12520395
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00200737
eigenvalues EBANDS = -1045.23109315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1507.65424840 eV
energy without entropy = 1507.65224103 energy(sigma->0) = 1507.65357928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1255823E+04 (-0.1178837E+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 = 15693.02625980
-Hartree energ DENC = -21210.11808174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12520395
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00417483
eigenvalues EBANDS = -2301.05584989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 251.83165912 eV
energy without entropy = 251.82748429 energy(sigma->0) = 251.83026751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6095769E+03 (-0.6048338E+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 = 15693.02625980
-Hartree energ DENC = -21210.11808174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12520395
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02023363
eigenvalues EBANDS = -2910.64883862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.74527080 eV
energy without entropy = -357.76550443 energy(sigma->0) = -357.75201535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7501107E+02 (-0.7466971E+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 = 15693.02625980
-Hartree energ DENC = -21210.11808174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12520395
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03026636
eigenvalues EBANDS = -2985.66994486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.75634431 eV
energy without entropy = -432.78661067 energy(sigma->0) = -432.76643310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1725546E+01 (-0.1722545E+01)
number of electron 184.0000128 magnetization
augmentation part 8.2737045 magnetization
Broyden mixing:
rms(total) = 0.42603E+01 rms(broyden)= 0.42577E+01
rms(prec ) = 0.44200E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -21210.11808174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12520395
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03035679
eigenvalues EBANDS = -2987.39558122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.48189024 eV
energy without entropy = -434.51224703 energy(sigma->0) = -434.49200917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4585538E+02 (-0.1494099E+02)
number of electron 184.0000108 magnetization
augmentation part 6.3801141 magnetization
Broyden mixing:
rms(total) = 0.20828E+01 rms(broyden)= 0.20820E+01
rms(prec ) = 0.21206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
1.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -21634.84386696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.38167252
PAW double counting = 10125.25408378 -9979.74062920
entropy T*S EENTRO = 0.04252553
eigenvalues EBANDS = -2536.98826194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.62651088 eV
energy without entropy = -388.66903641 energy(sigma->0) = -388.64068606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3504716E+01 (-0.1228166E+01)
number of electron 184.0000106 magnetization
augmentation part 6.0930479 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2907
1.2907 1.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -21774.35763985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.54631153
PAW double counting = 15028.32726442 -14883.52350674
entropy T*S EENTRO = 0.04426568
eigenvalues EBANDS = -2401.42645498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.12179453 eV
energy without entropy = -385.16606021 energy(sigma->0) = -385.13654976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1412614E+01 (-0.2418456E+00)
number of electron 184.0000108 magnetization
augmentation part 6.1856688 magnetization
Broyden mixing:
rms(total) = 0.42605E+00 rms(broyden)= 0.42599E+00
rms(prec ) = 0.44415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
2.2781 1.0768 1.0768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -21845.35964616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.55200302
PAW double counting = 17273.01166834 -17128.42655839
entropy T*S EENTRO = 0.01809761
eigenvalues EBANDS = -2332.77271067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70918086 eV
energy without entropy = -383.72727847 energy(sigma->0) = -383.71521339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5576630E+00 (-0.5954712E-01)
number of electron 184.0000108 magnetization
augmentation part 6.1570381 magnetization
Broyden mixing:
rms(total) = 0.10257E+00 rms(broyden)= 0.10247E+00
rms(prec ) = 0.12157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4110
2.2649 1.0436 1.0436 1.2919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -21925.53335121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.71169995
PAW double counting = 18947.23421693 -18802.94781298
entropy T*S EENTRO = 0.03786253
eigenvalues EBANDS = -2255.92209849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15151788 eV
energy without entropy = -383.18938041 energy(sigma->0) = -383.16413873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3729696E-01 (-0.4169794E-01)
number of electron 184.0000108 magnetization
augmentation part 6.1439884 magnetization
Broyden mixing:
rms(total) = 0.11712E+00 rms(broyden)= 0.11683E+00
rms(prec ) = 0.13424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2035
2.2714 1.3071 1.0177 1.0177 0.4035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -21947.55777060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28379924
PAW double counting = 19000.76592588 -18856.42673131
entropy T*S EENTRO = 0.03784245
eigenvalues EBANDS = -2234.48525198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11422092 eV
energy without entropy = -383.15206337 energy(sigma->0) = -383.12683507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2519819E-01 (-0.1904578E-01)
number of electron 184.0000108 magnetization
augmentation part 6.1436557 magnetization
Broyden mixing:
rms(total) = 0.76627E-01 rms(broyden)= 0.76333E-01
rms(prec ) = 0.89945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0928
2.2767 1.3127 0.9649 0.9649 0.6932 0.3442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -21951.63004511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36793960
PAW double counting = 19007.02778947 -18862.67219628
entropy T*S EENTRO = 0.04254314
eigenvalues EBANDS = -2230.49301895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08902273 eV
energy without entropy = -383.13156588 energy(sigma->0) = -383.10320378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.7757396E-02 (-0.6935811E-02)
number of electron 184.0000108 magnetization
augmentation part 6.1435583 magnetization
Broyden mixing:
rms(total) = 0.55932E-01 rms(broyden)= 0.55821E-01
rms(prec ) = 0.70228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1551
2.1127 2.1127 1.1049 1.1049 0.6935 0.5697 0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -21957.84144436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49020468
PAW double counting = 19010.90206464 -18866.52371692
entropy T*S EENTRO = 0.04155984
eigenvalues EBANDS = -2224.41789861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08126534 eV
energy without entropy = -383.12282518 energy(sigma->0) = -383.09511862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1589584E-01 (-0.7447524E-02)
number of electron 184.0000108 magnetization
augmentation part 6.1446749 magnetization
Broyden mixing:
rms(total) = 0.45664E-01 rms(broyden)= 0.45495E-01
rms(prec ) = 0.56425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1965
2.4375 2.4375 1.1072 1.1072 0.8736 0.8736 0.3677 0.3677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -21976.33171050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80096505
PAW double counting = 18982.09313093 -18837.64504841
entropy T*S EENTRO = 0.04068641
eigenvalues EBANDS = -2206.29135837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06536950 eV
energy without entropy = -383.10605590 energy(sigma->0) = -383.07893163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.6444292E-02 (-0.3128042E-02)
number of electron 184.0000108 magnetization
augmentation part 6.1424154 magnetization
Broyden mixing:
rms(total) = 0.19807E-01 rms(broyden)= 0.19699E-01
rms(prec ) = 0.29901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2242
2.8586 2.6010 1.0449 1.0449 0.9501 0.9501 0.8133 0.3773 0.3773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -21989.70353742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04988161
PAW double counting = 18980.42087906 -18835.94789086
entropy T*S EENTRO = 0.04035603
eigenvalues EBANDS = -2193.18657901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05892520 eV
energy without entropy = -383.09928123 energy(sigma->0) = -383.07237721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4042911E-02 (-0.8565408E-03)
number of electron 184.0000108 magnetization
augmentation part 6.1395845 magnetization
Broyden mixing:
rms(total) = 0.18088E-01 rms(broyden)= 0.18052E-01
rms(prec ) = 0.24346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2399
3.1899 2.5129 1.0354 1.0354 1.1628 1.1628 1.0016 0.5187 0.3895 0.3895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -22001.22577408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22222898
PAW double counting = 18964.29102398 -18819.80165692
entropy T*S EENTRO = 0.04049414
eigenvalues EBANDS = -2181.85724961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06296811 eV
energy without entropy = -383.10346225 energy(sigma->0) = -383.07646616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.8994972E-02 (-0.2687038E-03)
number of electron 184.0000108 magnetization
augmentation part 6.1393246 magnetization
Broyden mixing:
rms(total) = 0.12911E-01 rms(broyden)= 0.12908E-01
rms(prec ) = 0.17873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
3.6819 2.4640 1.7326 1.2041 1.2041 1.0690 1.0690 0.9092 0.6112 0.3832
0.3832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -22007.89522617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27820421
PAW double counting = 18951.41821611 -18806.92225473
entropy T*S EENTRO = 0.04028856
eigenvalues EBANDS = -2175.25915646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07196309 eV
energy without entropy = -383.11225165 energy(sigma->0) = -383.08539261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1536803E-01 (-0.3646186E-03)
number of electron 184.0000108 magnetization
augmentation part 6.1385179 magnetization
Broyden mixing:
rms(total) = 0.63056E-02 rms(broyden)= 0.62859E-02
rms(prec ) = 0.91892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
4.7427 2.5351 2.3769 1.0054 1.0054 1.0986 1.0986 0.9410 0.9410 0.6143
0.3834 0.3834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -22017.41250046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35230610
PAW double counting = 18939.57653841 -18795.07867987
entropy T*S EENTRO = 0.04007600
eigenvalues EBANDS = -2165.83303670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08733112 eV
energy without entropy = -383.12740711 energy(sigma->0) = -383.10068978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7399621E-02 (-0.1556074E-03)
number of electron 184.0000108 magnetization
augmentation part 6.1382828 magnetization
Broyden mixing:
rms(total) = 0.66748E-02 rms(broyden)= 0.66705E-02
rms(prec ) = 0.80268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4341
4.9884 2.4631 2.4631 1.1100 1.1100 1.1104 1.1104 1.0442 0.9416 0.9416
0.5939 0.3835 0.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -22021.72814838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37316885
PAW double counting = 18932.32942452 -18787.83019082
entropy T*S EENTRO = 0.03989655
eigenvalues EBANDS = -2161.54684685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09473074 eV
energy without entropy = -383.13462729 energy(sigma->0) = -383.10802959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7928907E-02 (-0.7871985E-04)
number of electron 184.0000108 magnetization
augmentation part 6.1382847 magnetization
Broyden mixing:
rms(total) = 0.44746E-02 rms(broyden)= 0.44723E-02
rms(prec ) = 0.54588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5132
5.6492 2.8224 2.3915 1.4650 1.4650 1.0960 1.0960 1.1183 0.9318 0.9318
0.8490 0.6019 0.3835 0.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -22023.34013943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37005945
PAW double counting = 18936.39775118 -18791.89790708
entropy T*S EENTRO = 0.03996774
eigenvalues EBANDS = -2159.94035691
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10265965 eV
energy without entropy = -383.14262738 energy(sigma->0) = -383.11598223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6742411E-02 (-0.3019143E-04)
number of electron 184.0000108 magnetization
augmentation part 6.1381274 magnetization
Broyden mixing:
rms(total) = 0.27230E-02 rms(broyden)= 0.27221E-02
rms(prec ) = 0.33305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5960
6.7801 3.0455 2.3123 2.1068 1.2207 1.2207 0.9730 0.9730 1.0578 1.0578
0.9131 0.9131 0.5991 0.3835 0.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -22024.87556976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36687387
PAW double counting = 18939.72813554 -18795.22778796
entropy T*S EENTRO = 0.04003128
eigenvalues EBANDS = -2158.40905041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10940206 eV
energy without entropy = -383.14943333 energy(sigma->0) = -383.12274582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3479519E-02 (-0.1820418E-04)
number of electron 184.0000108 magnetization
augmentation part 6.1384111 magnetization
Broyden mixing:
rms(total) = 0.15063E-02 rms(broyden)= 0.15048E-02
rms(prec ) = 0.19491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6312
7.2557 3.3393 2.3270 2.1370 1.2717 1.2717 0.9639 0.9639 1.1571 1.1571
0.9742 0.9566 0.9566 0.5998 0.3835 0.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -22025.56433999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36208393
PAW double counting = 18939.91994109 -18795.41805495
entropy T*S EENTRO = 0.04000480
eigenvalues EBANDS = -2157.72048185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11288158 eV
energy without entropy = -383.15288637 energy(sigma->0) = -383.12621651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2674362E-02 (-0.1266612E-04)
number of electron 184.0000108 magnetization
augmentation part 6.1382908 magnetization
Broyden mixing:
rms(total) = 0.10511E-02 rms(broyden)= 0.10488E-02
rms(prec ) = 0.13183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7155
7.7510 3.9485 2.4409 2.4409 1.4669 1.4669 1.2266 1.2266 0.9718 0.9718
1.0342 1.0342 0.9082 0.9082 0.5997 0.3835 0.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -22025.75532110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35829551
PAW double counting = 18941.39072767 -18796.88888581
entropy T*S EENTRO = 0.04000252
eigenvalues EBANDS = -2157.52834012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11555594 eV
energy without entropy = -383.15555846 energy(sigma->0) = -383.12889011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1700080E-02 (-0.9480726E-05)
number of electron 184.0000108 magnetization
augmentation part 6.1382451 magnetization
Broyden mixing:
rms(total) = 0.54256E-03 rms(broyden)= 0.54217E-03
rms(prec ) = 0.68711E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7647
8.1831 4.6125 2.5085 2.5085 1.5786 1.5786 1.2715 0.9613 0.9613 1.1763
1.1763 1.0259 1.0259 0.9149 0.9149 0.5996 0.3835 0.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -22025.81725899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35418150
PAW double counting = 18941.94382821 -18797.44175754
entropy T*S EENTRO = 0.04000750
eigenvalues EBANDS = -2157.46422209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11725602 eV
energy without entropy = -383.15726352 energy(sigma->0) = -383.13059185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5158307E-03 (-0.2174358E-05)
number of electron 184.0000108 magnetization
augmentation part 6.1381762 magnetization
Broyden mixing:
rms(total) = 0.40033E-03 rms(broyden)= 0.40004E-03
rms(prec ) = 0.48555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7835
8.3985 4.8008 2.6284 2.6284 1.6306 1.3937 1.3937 1.3424 1.3424 0.9676
0.9676 1.0662 1.0662 1.0447 0.9242 0.9242 0.5997 0.3835 0.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -22025.84362436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35400201
PAW double counting = 18942.20206240 -18797.70031156
entropy T*S EENTRO = 0.04000217
eigenvalues EBANDS = -2157.43786790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11777185 eV
energy without entropy = -383.15777402 energy(sigma->0) = -383.13110591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2535568E-03 (-0.7991479E-06)
number of electron 184.0000108 magnetization
augmentation part 6.1381826 magnetization
Broyden mixing:
rms(total) = 0.31525E-03 rms(broyden)= 0.31486E-03
rms(prec ) = 0.37406E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8007
8.5105 5.2459 2.7762 2.5756 1.6908 1.6908 1.4785 1.4785 0.3835 0.3835
0.9622 0.9622 1.2532 1.0438 1.0438 1.0668 1.0668 0.5997 0.9005 0.9005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -22025.83707990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35336008
PAW double counting = 18941.33241143 -18796.83065960
entropy T*S EENTRO = 0.04000337
eigenvalues EBANDS = -2157.44402618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11802541 eV
energy without entropy = -383.15802877 energy(sigma->0) = -383.13135986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1079337E-03 (-0.4985125E-06)
number of electron 184.0000108 magnetization
augmentation part 6.1381855 magnetization
Broyden mixing:
rms(total) = 0.17296E-03 rms(broyden)= 0.17219E-03
rms(prec ) = 0.21509E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7777
8.5844 5.2258 2.7126 2.7126 1.9073 1.9073 1.3791 1.3791 0.3835 0.3835
0.9665 0.9665 1.1638 1.1638 1.0484 1.0484 1.1842 0.5997 0.8965 0.8965
0.8220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -22025.83773308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35339170
PAW double counting = 18941.23548058 -18796.73373724
entropy T*S EENTRO = 0.03998839
eigenvalues EBANDS = -2157.44348908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11813334 eV
energy without entropy = -383.15812173 energy(sigma->0) = -383.13146280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5655982E-04 (-0.2107035E-06)
number of electron 184.0000108 magnetization
augmentation part 6.1381866 magnetization
Broyden mixing:
rms(total) = 0.14020E-03 rms(broyden)= 0.13998E-03
rms(prec ) = 0.16928E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8421
8.8408 5.7543 3.5211 2.3534 2.3534 2.1020 1.4777 1.4777 1.2784 1.2784
0.9622 0.9622 0.3835 0.3835 1.0451 1.0451 0.5997 1.0178 1.0178 0.9304
0.9304 0.8103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -22025.84227311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35347790
PAW double counting = 18941.11003181 -18796.60827915
entropy T*S EENTRO = 0.03998758
eigenvalues EBANDS = -2157.43910032
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11818990 eV
energy without entropy = -383.15817748 energy(sigma->0) = -383.13151909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5285709E-04 (-0.2633451E-06)
number of electron 184.0000108 magnetization
augmentation part 6.1381937 magnetization
Broyden mixing:
rms(total) = 0.13528E-03 rms(broyden)= 0.13523E-03
rms(prec ) = 0.14950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8089
8.8687 5.7887 3.5812 2.4116 2.4116 1.8267 1.3188 1.3188 0.3835 0.3835
1.4396 0.9654 0.9654 1.3135 1.1736 1.1736 1.0281 1.0281 0.5997 0.9204
0.9204 0.8917 0.8917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -22025.83727078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35342725
PAW double counting = 18941.06516842 -18796.56338835
entropy T*S EENTRO = 0.03998313
eigenvalues EBANDS = -2157.44412781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11824276 eV
energy without entropy = -383.15822588 energy(sigma->0) = -383.13157047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.8467719E-05 (-0.6043085E-07)
number of electron 184.0000108 magnetization
augmentation part 6.1381937 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15693.02625980
-Hartree energ DENC = -22025.83493246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35342610
PAW double counting = 18941.10083341 -18796.59906061
entropy T*S EENTRO = 0.03998156
eigenvalues EBANDS = -2157.44646461
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11825122 eV
energy without entropy = -383.15823278 energy(sigma->0) = -383.13157841
--------------------------------------------------------------------------------------------------------
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 -57.6584 2 -57.5632 3 -57.8174 4 -57.7237 5 -57.4720
6 -58.0589 7 -93.2104 8 -93.4387 9 -93.3111 10 -93.0279
11 -92.9806 12 -93.2260 13 -93.6135 14 -93.3397 15 -93.0559
16 -93.2209 17 -79.4939 18 -79.9411 19 -80.4300 20 -80.1515
21 -79.5460 22 -80.0000 23 -80.5321 24 -80.3005 25 -72.1956
26 -72.3727 27 -72.5195 28 -72.1954 29 -72.6889 30 -72.4013
31 -41.7473 32 -41.7044 33 -43.5370 34 -41.3729 35 -41.3198
36 -41.3984 37 -41.7404 38 -41.8314 39 -41.7234 40 -44.7406
41 -44.5199 42 -40.0646 43 -39.9706 44 -40.0319 45 -40.0268
46 -39.9364 47 -40.0126 48 -43.0817 49 -43.0965 50 -43.2089
51 -43.2245 52 -41.8600 53 -41.7724 54 -43.6349 55 -41.4719
56 -41.3500 57 -41.3981 58 -41.8400 59 -41.8948 60 -41.8287
61 -44.8359 62 -44.7380 63 -40.0979 64 -40.0478 65 -40.1308
66 -40.1065 67 -40.1883 68 -40.1923 69 -43.4115 70 -43.3750
71 -43.1099 72 -43.1202
E-fermi : -5.3674 XC(G=0): -1.0315 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0902 2.00000
2 -24.9121 2.00000
3 -24.5259 2.00000
4 -24.4343 2.00000
5 -24.2919 2.00000
6 -24.2313 2.00000
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24 -13.2326 2.00000
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88 -5.9030 2.00101
89 -5.8587 2.00280
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91 -5.5538 2.03312
92 -5.5006 1.89490
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94 -0.7095 -0.00000
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110 0.5220 0.00000
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112 0.5598 0.00000
113 0.6220 0.00000
114 0.6709 0.00000
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123 0.9035 0.00000
124 0.9326 0.00000
125 0.9767 0.00000
126 1.0242 0.00000
127 1.0469 0.00000
128 1.0674 0.00000
129 1.0806 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.184 13.543 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.543 18.007 0.000 -0.005 -0.002 -0.002 0.015 0.006
0.000 0.000 -4.320 -0.002 0.003 8.454 0.004 -0.005
-0.003 -0.005 -0.002 -4.316 -0.001 0.004 8.446 0.002
-0.001 -0.002 0.003 -0.001 -4.316 -0.005 0.002 8.446
-0.001 -0.002 8.454 0.004 -0.005 -18.678 -0.008 0.009
0.011 0.015 0.004 8.446 0.002 -0.008 -18.662 -0.003
0.004 0.006 -0.005 0.002 8.446 0.009 -0.003 -18.663
total augmentation occupancy for first ion, spin component: 1
7.241 -3.066 0.027 -0.200 -0.123 0.004 -0.031 -0.019
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0.027 -0.022 1.587 -0.005 -0.001 0.137 0.004 -0.006
-0.200 0.162 -0.005 1.599 -0.005 0.004 0.128 0.001
-0.123 0.089 -0.001 -0.005 1.593 -0.006 0.001 0.128
0.004 -0.002 0.137 0.004 -0.006 0.012 0.001 -0.001
-0.031 0.018 0.004 0.128 0.001 0.001 0.011 0.000
-0.019 0.010 -0.006 0.001 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 3021.93986 5826.76995 6844.30399 1272.00242 1087.12568 -1000.54845
Hartree 5076.13144 7865.24130 9084.44806 1042.60745 924.37551 -957.36798
E(xc) -724.15397 -723.73477 -724.29317 0.65230 0.41410 0.04160
Local -10075.93505-15657.77649-17933.78303 -2271.38168 -1996.95724 1970.90033
n-local -63.44370 -63.39477 -65.29248 1.14597 0.21740 0.84783
augment 9.82878 9.37910 11.70376 -2.23481 -0.57704 -0.56894
Kinetic 2733.56733 2721.88504 2757.66355 -46.16909 -14.66630 -12.86231
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3025564 -8.8678947 -12.4865675 -3.3774343 -0.0679023 0.4420764
in kB -1.6560383 -1.5786600 -2.2228550 -0.6012499 -0.0120879 0.0786983
external PRESSURE = -1.8191845 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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-----------------------------------------------------------------------------------------------
-.394E+02 0.204E+02 0.921E+02 -.156E-12 -.455E-12 0.469E-12 0.394E+02 -.204E+02 -.921E+02 0.792E-03 0.107E-02 0.229E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86176 10.51246 6.35278 0.051925 0.153515 -0.050075
11.25633 8.32092 8.54965 0.000919 0.006977 -0.009980
13.93767 10.33322 6.16206 -0.184718 0.100372 0.137016
17.39181 7.14954 4.62019 0.076412 -0.029272 0.077027
15.55549 7.82180 6.98398 -0.016338 0.057077 -0.241765
15.07581 5.16006 4.00183 -0.000728 0.000641 0.000589
10.30470 9.83993 8.02163 -0.000567 0.047604 -0.037754
12.46989 11.44848 6.26165 0.048569 0.035033 -0.013953
7.14856 9.51029 8.35849 -0.004529 0.004960 0.003634
5.47967 7.85147 10.20950 -0.004505 0.012188 -0.005455
7.02785 6.53656 7.87027 -0.002393 0.001596 -0.000983
17.31739 7.76828 6.39910 -0.242999 -0.105258 0.226356
16.90331 5.37087 4.35402 0.028571 0.004196 -0.015203
19.22328 10.21731 6.88520 0.015722 -0.009737 0.005743
18.95795 12.39674 8.94627 0.111544 0.043877 0.022969
18.04477 12.91520 6.10564 -0.014744 0.015506 0.094022
10.40489 11.04415 9.14906 -0.004151 0.003614 0.028760
8.71897 9.39537 7.90037 0.011349 -0.000618 0.005560
12.55595 12.26463 7.73656 -0.073695 0.151103 -0.272796
12.48778 12.45098 4.92440 -0.001809 0.067379 0.209543
18.21059 6.81018 7.40951 0.250044 -0.036155 -0.233929
17.90850 9.31468 6.45547 0.042222 -0.145301 0.074212
17.36190 4.59894 5.76846 -0.008089 -0.012046 0.003974
17.79432 4.63505 3.15541 0.010106 -0.028515 -0.028001
6.55982 7.93667 8.83078 -0.003571 0.005481 -0.004964
7.06478 6.78207 6.16569 -0.003917 -0.000539 0.001527
4.05287 8.81696 10.10238 0.005147 0.002320 0.000026
18.75999 11.83877 7.29083 -0.044960 0.025349 -0.060436
18.38095 12.52429 4.46490 0.017187 -0.005853 -0.047271
20.54285 12.79631 9.49691 -0.025993 -0.004645 -0.032258
10.87085 9.70068 5.60321 0.022569 0.085596 0.007713
10.10135 11.23927 6.02064 -0.183803 -0.044455 -0.016349
11.11762 11.68854 8.95310 -0.008491 0.002272 0.010137
11.15590 7.50004 7.82361 0.000963 -0.003207 -0.006002
10.87638 7.95954 9.51746 -0.002985 0.008839 -0.003747
12.32754 8.53966 8.67456 0.007956 -0.002722 -0.004176
14.93093 10.80350 6.18900 -0.049020 0.104954 -0.039257
13.87248 9.67588 5.28433 0.002292 0.000437 -0.021812
13.84968 9.71878 7.06610 0.116401 -0.131517 -0.052628
13.33987 12.82326 7.87160 -0.061798 0.016605 0.050852
13.38331 12.54368 4.55126 -0.189134 0.090369 -0.029595
6.97690 10.42524 9.52807 0.001534 -0.006138 -0.007505
6.38478 10.04388 7.19272 0.001733 -0.004081 -0.002577
5.09381 6.41787 10.33200 0.000121 -0.008722 0.006981
6.17135 8.34001 11.43706 0.002705 0.003115 -0.001612
8.40598 6.10404 8.24443 -0.002753 -0.001417 -0.002629
6.03349 5.46938 8.17622 -0.000386 -0.003852 -0.000961
7.85697 7.26548 5.74849 -0.003404 -0.002603 0.000991
6.20998 6.99922 5.65778 0.002098 -0.000963 0.000914
4.04826 9.76981 10.45691 0.002219 -0.006318 -0.002990
3.37361 8.69878 9.35465 0.006245 -0.002647 0.005625
16.80035 7.79069 3.94143 0.030496 0.009614 0.123645
18.44631 7.25511 4.31903 0.085655 -0.033953 -0.119129
18.06536 5.87604 7.14703 0.155847 -0.107277 0.103232
15.07959 8.41626 6.19776 -0.200526 -0.049578 0.144809
15.45829 8.37397 7.93691 -0.028262 -0.232809 -0.159261
15.00001 6.86671 7.02038 0.368500 0.063534 0.162956
14.79692 4.09754 3.93275 0.008223 -0.005311 0.000848
14.79647 5.64187 3.05107 -0.002831 0.000382 0.005414
14.46364 5.61561 4.79454 0.002752 0.003193 0.003453
17.44381 3.63193 5.73588 0.004537 0.011300 0.004176
17.39718 4.55169 2.27546 -0.000342 -0.006173 -0.010571
19.88760 9.64550 8.09372 -0.008591 -0.011027 0.000654
20.17625 10.21279 5.73516 -0.026506 -0.011954 0.003377
18.13205 13.63643 9.04098 -0.013622 0.019095 -0.006382
18.46688 11.33709 9.86615 -0.016289 -0.040652 0.035080
16.55051 12.89968 6.21747 0.011846 -0.002549 -0.000058
18.55359 14.29362 6.37332 -0.005475 -0.025128 -0.003096
17.88699 11.76359 4.00728 -0.039385 -0.034460 -0.026762
19.32557 12.60295 4.09686 0.032875 0.006407 -0.005874
21.18364 12.04849 9.75816 -0.026947 0.043853 -0.016832
21.05246 13.57625 9.08373 -0.029033 -0.050900 0.032810
-----------------------------------------------------------------------------------
total drift: 0.008914 -0.014327 0.011230
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1182512248 eV
energy without entropy= -383.1582327816 energy(sigma->0) = -383.13157841
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.675 1.519 0.018 2.212
4 0.672 1.492 0.013 2.177
5 0.673 1.511 0.017 2.202
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.334 1.959
8 0.674 0.964 0.317 1.956
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.897
11 0.679 0.980 0.235 1.895
12 0.669 0.962 0.335 1.966
13 0.672 0.959 0.319 1.950
14 0.674 0.965 0.271 1.910
15 0.678 0.982 0.237 1.897
16 0.679 0.979 0.239 1.897
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.244 2.944 0.010 4.198
20 1.248 2.933 0.011 4.192
21 1.247 2.942 0.011 4.201
22 1.236 2.967 0.005 4.208
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.212
28 0.974 2.198 0.006 3.178
29 0.962 2.239 0.014 3.215
30 0.963 2.233 0.014 3.211
31 0.159 0.002 0.000 0.161
32 0.159 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 0.163 0.002 0.000 0.165
39 0.163 0.002 0.000 0.165
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
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 0.161
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.164 0.002 0.000 0.167
56 0.160 0.002 0.000 0.162
57 0.160 0.002 0.000 0.162
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 0.152 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 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.77 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508448. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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): 298.082
User time (sec): 293.631
System time (sec): 4.451
Elapsed time (sec): 298.207
Maximum memory used (kb): 2842332.
Average memory used (kb): N/A
Minor page faults: 234899
Major page faults: 0
Voluntary context switches: 3479