iterations/neb0_image08_iter21_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 01:49:02
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 37 1.10 38 1.10 8 1.84
4 0.580 0.357 0.308- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.518 0.391 0.465- 55 1.09 57 1.10 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 0.418- 20 1.67 19 1.69 3 1.84 1 1.86
9 0.238 0.476 0.557- 43 1.49 42 1.49 18 1.64 25 1.74
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 0.389 0.426- 21 1.65 22 1.66 5 1.86 4 1.88
13 0.563 0.268 0.290- 24 1.67 23 1.67 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 1.48 65 1.49 30 1.72 28 1.76
16 0.602 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 0.622 0.328- 41 0.98 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 1.67
24 0.593 0.232 0.210- 62 0.97 13 1.67
25 0.219 0.397 0.589- 9 1.74 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 1.01 70 1.01 16 1.72
30 0.685 0.640 0.633- 72 1.02 71 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 0.585 0.597- 17 0.98
34 0.372 0.375 0.522- 2 1.10
35 0.363 0.398 0.635- 2 1.10
36 0.411 0.427 0.578- 2 1.10
37 0.498 0.540 0.413- 3 1.10
38 0.463 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 0.98
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 0.274 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 0.489 0.697- 27 1.02
51 0.112 0.435 0.624- 27 1.02
52 0.560 0.389 0.263- 4 1.10
53 0.615 0.363 0.288- 4 1.10
54 0.602 0.294 0.476- 21 0.98
55 0.502 0.421 0.414- 5 1.09
56 0.515 0.419 0.529- 5 1.11
57 0.500 0.344 0.468- 5 1.10
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 0.227 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 1.48
67 0.552 0.645 0.415- 16 1.50
68 0.618 0.715 0.425- 16 1.49
69 0.596 0.588 0.267- 29 1.01
70 0.644 0.630 0.273- 29 1.01
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)
0.362026980 0.525537730 0.423558690
0.375178740 0.416137830 0.569977200
0.464600410 0.516543340 0.410939380
0.579690520 0.357453040 0.307974060
0.518463020 0.391375900 0.465264870
0.502562420 0.257923130 0.266781050
0.343445390 0.492042340 0.534767120
0.415795540 0.572025000 0.417613950
0.238228070 0.475607380 0.557249390
0.182621420 0.392650720 0.680622320
0.234229430 0.326919520 0.524687700
0.577160820 0.388565360 0.426279050
0.563461580 0.268459390 0.290319970
0.640772050 0.510742710 0.459000510
0.631934270 0.619725150 0.596457540
0.601531710 0.645675260 0.407021960
0.346798630 0.552295060 0.609901380
0.290642710 0.469883380 0.526666830
0.418614150 0.613037490 0.515918650
0.416381070 0.622172840 0.328393010
0.606571240 0.340651210 0.494123240
0.597028930 0.465879040 0.430326360
0.578763810 0.229851330 0.384568040
0.593169840 0.231667940 0.210392380
0.218632300 0.396927910 0.588719120
0.235460190 0.339200920 0.411050790
0.135060510 0.440939050 0.673483430
0.625390070 0.591840200 0.486069130
0.612749160 0.626138350 0.297552030
0.684748780 0.639714060 0.633103060
0.362298670 0.485031290 0.373545170
0.336876220 0.562079690 0.401418680
0.370558410 0.584516330 0.596853390
0.371830020 0.375094770 0.521569730
0.362511990 0.398057490 0.634500890
0.410878700 0.427073080 0.578304090
0.497736760 0.539845780 0.412637090
0.462621440 0.483515280 0.352292650
0.461986460 0.485559480 0.470926530
0.444668870 0.641224150 0.524718450
0.446222940 0.627194550 0.303358470
0.232527020 0.521355100 0.635213530
0.212789950 0.502283230 0.479518530
0.169756720 0.320987610 0.688780680
0.205673640 0.417077980 0.762468200
0.280166680 0.305291460 0.549630340
0.201086020 0.273561920 0.545075150
0.261870270 0.363364360 0.383225210
0.206965540 0.350047190 0.377178170
0.134906870 0.488582320 0.697129470
0.112415850 0.435028210 0.623627250
0.560030110 0.389419530 0.262623100
0.614832420 0.362694890 0.288148590
0.602091860 0.293879790 0.476304850
0.502497950 0.421259170 0.413652480
0.515209790 0.419079780 0.529398060
0.499734520 0.343902100 0.467523130
0.493252870 0.204785820 0.262180670
0.493255010 0.282006090 0.203405380
0.482150880 0.280697760 0.319628960
0.581482120 0.181509410 0.382395010
0.579941570 0.227498730 0.151720250
0.662965880 0.482200300 0.539597320
0.672605430 0.510569820 0.382326910
0.604441420 0.681731190 0.602771820
0.615606650 0.566805970 0.657738300
0.551718460 0.644893190 0.414514130
0.618494630 0.714615130 0.424915260
0.596303670 0.588133620 0.267221070
0.644170730 0.630046900 0.273160670
0.706184100 0.602269160 0.650579440
0.701799090 0.678774090 0.605526990
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)
0.36202698 0.52553773 0.42355869
0.37517874 0.41613783 0.56997720
0.46460041 0.51654334 0.41093938
0.57969052 0.35745304 0.30797406
0.51846302 0.39137590 0.46526487
0.50256242 0.25792313 0.26678105
0.34344539 0.49204234 0.53476712
0.41579554 0.57202500 0.41761395
0.23822807 0.47560738 0.55724939
0.18262142 0.39265072 0.68062232
0.23422943 0.32691952 0.52468770
0.57716082 0.38856536 0.42627905
0.56346158 0.26845939 0.29031997
0.64077205 0.51074271 0.45900051
0.63193427 0.61972515 0.59645754
0.60153171 0.64567526 0.40702196
0.34679863 0.55229506 0.60990138
0.29064271 0.46988338 0.52666683
0.41861415 0.61303749 0.51591865
0.41638107 0.62217284 0.32839301
0.60657124 0.34065121 0.49412324
0.59702893 0.46587904 0.43032636
0.57876381 0.22985133 0.38456804
0.59316984 0.23166794 0.21039238
0.21863230 0.39692791 0.58871912
0.23546019 0.33920092 0.41105079
0.13506051 0.44093905 0.67348343
0.62539007 0.59184020 0.48606913
0.61274916 0.62613835 0.29755203
0.68474878 0.63971406 0.63310306
0.36229867 0.48503129 0.37354517
0.33687622 0.56207969 0.40141868
0.37055841 0.58451633 0.59685339
0.37183002 0.37509477 0.52156973
0.36251199 0.39805749 0.63450089
0.41087870 0.42707308 0.57830409
0.49773676 0.53984578 0.41263709
0.46262144 0.48351528 0.35229265
0.46198646 0.48555948 0.47092653
0.44466887 0.64122415 0.52471845
0.44622294 0.62719455 0.30335847
0.23252702 0.52135510 0.63521353
0.21278995 0.50228323 0.47951853
0.16975672 0.32098761 0.68878068
0.20567364 0.41707798 0.76246820
0.28016668 0.30529146 0.54963034
0.20108602 0.27356192 0.54507515
0.26187027 0.36336436 0.38322521
0.20696554 0.35004719 0.37717817
0.13490687 0.48858232 0.69712947
0.11241585 0.43502821 0.62362725
0.56003011 0.38941953 0.26262310
0.61483242 0.36269489 0.28814859
0.60209186 0.29387979 0.47630485
0.50249795 0.42125917 0.41365248
0.51520979 0.41907978 0.52939806
0.49973452 0.34390210 0.46752313
0.49325287 0.20478582 0.26218067
0.49325501 0.28200609 0.20340538
0.48215088 0.28069776 0.31962896
0.58148212 0.18150941 0.38239501
0.57994157 0.22749873 0.15172025
0.66296588 0.48220030 0.53959732
0.67260543 0.51056982 0.38232691
0.60444142 0.68173119 0.60277182
0.61560665 0.56680597 0.65773830
0.55171846 0.64489319 0.41451413
0.61849463 0.71461513 0.42491526
0.59630367 0.58813362 0.26722107
0.64417073 0.63004690 0.27316067
0.70618410 0.60226916 0.65057944
0.70179909 0.67877409 0.60552699
position of ions in cartesian coordinates (Angst):
10.86080940 10.51075460 6.35338035
11.25536220 8.32275660 8.54965800
13.93801230 10.33086680 6.16409070
17.39071560 7.14906080 4.61961090
15.55389060 7.82751800 6.97897305
15.07687260 5.15846260 4.00171575
10.30336170 9.84084680 8.02150680
12.47386620 11.44050000 6.26420925
7.14684210 9.51214760 8.35874085
5.47864260 7.85301440 10.20933480
7.02688290 6.53839040 7.87031550
17.31482460 7.77130720 6.39418575
16.90384740 5.36918780 4.35479955
19.22316150 10.21485420 6.88500765
18.95802810 12.39450300 8.94686310
18.04595130 12.91350520 6.10532940
10.40395890 11.04590120 9.14852070
8.71928130 9.39766760 7.90000245
12.55842450 12.26074980 7.73877975
12.49143210 12.44345680 4.92589515
18.19713720 6.81302420 7.41184860
17.91086790 9.31758080 6.45489540
17.36291430 4.59702660 5.76852060
17.79509520 4.63335880 3.15588570
6.55896900 7.93855820 8.83078680
7.06380570 6.78401840 6.16576185
4.05181530 8.81878100 10.10225145
18.76170210 11.83680400 7.29103695
18.38247480 12.52276700 4.46328045
20.54246340 12.79428120 9.49654590
10.86896010 9.70062580 5.60317755
10.10628660 11.24159380 6.02128020
11.11675230 11.69032660 8.95280085
11.15490060 7.50189540 7.82354595
10.87535970 7.96114980 9.51751335
12.32636100 8.54146160 8.67456135
14.93210280 10.79691560 6.18955635
13.87864320 9.67030560 5.28438975
13.85959380 9.71118960 7.06389795
13.34006610 12.82448300 7.87077675
13.38668820 12.54389100 4.55037705
6.97581060 10.42710200 9.52820295
6.38369850 10.04566460 7.19277795
5.09270160 6.41975220 10.33171020
6.17020920 8.34155960 11.43702300
8.40500040 6.10582920 8.24445510
6.03258060 5.47123840 8.17612725
7.85610810 7.26728720 5.74837815
6.20896620 7.00094380 5.65767255
4.04720610 9.77164640 10.45694205
3.37247550 8.70056420 9.35440875
16.80090330 7.78839060 3.93934650
18.44497260 7.25389780 4.32222885
18.06275580 5.87759580 7.14457275
15.07493850 8.42518340 6.20478720
15.45629370 8.38159560 7.94097090
14.99203560 6.87804200 7.01284695
14.79758610 4.09571640 3.93271005
14.79765030 5.64012180 3.05108070
14.46452640 5.61395520 4.79443440
17.44446360 3.63018820 5.73592515
17.39824710 4.54997460 2.27580375
19.88897640 9.64400600 8.09395980
20.17816290 10.21139640 5.73490365
18.13324260 13.63462380 9.04157730
18.46819950 11.33611940 9.86607450
16.55155380 12.89786380 6.21771195
18.55483890 14.29230260 6.37372890
17.88911010 11.76267240 4.00831605
19.32512190 12.60093800 4.09741005
21.18552300 12.04538320 9.75869160
21.05397270 13.57548180 9.08290485
--------------------------------------------------------------------------------------------------------
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 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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 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) : 0.1507837E+04 (-0.4354837E+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 = 15699.99607180
-Hartree energ DENC = -21216.87026887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14727045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00297925
eigenvalues EBANDS = -1045.28919055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1507.83681426 eV
energy without entropy = 1507.83383502 energy(sigma->0) = 1507.83582118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1255812E+04 (-0.1178752E+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 = 15699.99607180
-Hartree energ DENC = -21216.87026887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14727045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00279583
eigenvalues EBANDS = -2301.10062730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.02519410 eV
energy without entropy = 252.02239827 energy(sigma->0) = 252.02426215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6097154E+03 (-0.6049318E+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 = 15699.99607180
-Hartree energ DENC = -21216.87026887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14727045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02013220
eigenvalues EBANDS = -2910.83338480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.69022704 eV
energy without entropy = -357.71035924 energy(sigma->0) = -357.69693777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7506869E+02 (-0.7472627E+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 = 15699.99607180
-Hartree energ DENC = -21216.87026887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14727045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03019691
eigenvalues EBANDS = -2985.91214444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.75892196 eV
energy without entropy = -432.78911887 energy(sigma->0) = -432.76898760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1726971E+01 (-0.1723953E+01)
number of electron 184.0000142 magnetization
augmentation part 8.2740203 magnetization
Broyden mixing:
rms(total) = 0.42615E+01 rms(broyden)= 0.42589E+01
rms(prec ) = 0.44212E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -21216.87026887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14727045
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03026875
eigenvalues EBANDS = -2987.63918739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.48589307 eV
energy without entropy = -434.51616183 energy(sigma->0) = -434.49598266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4587263E+02 (-0.1494056E+02)
number of electron 184.0000120 magnetization
augmentation part 6.3803188 magnetization
Broyden mixing:
rms(total) = 0.20829E+01 rms(broyden)= 0.20821E+01
rms(prec ) = 0.21207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -21641.67900343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.40413723
PAW double counting = 10128.25621874 -9982.74513289
entropy T*S EENTRO = 0.04184545
eigenvalues EBANDS = -2537.12910142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.61325892 eV
energy without entropy = -388.65510437 energy(sigma->0) = -388.62720740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3510195E+01 (-0.1226375E+01)
number of electron 184.0000118 magnetization
augmentation part 6.0933879 magnetization
Broyden mixing:
rms(total) = 0.10396E+01 rms(broyden)= 0.10393E+01
rms(prec ) = 0.10644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2917
1.2917 1.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -21781.22724766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.57078286
PAW double counting = 15035.03641260 -14890.23615144
entropy T*S EENTRO = 0.04321918
eigenvalues EBANDS = -2401.52785693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.10306398 eV
energy without entropy = -385.14628317 energy(sigma->0) = -385.11747038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1414570E+01 (-0.2340100E+00)
number of electron 184.0000121 magnetization
augmentation part 6.1863260 magnetization
Broyden mixing:
rms(total) = 0.42595E+00 rms(broyden)= 0.42589E+00
rms(prec ) = 0.44414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
2.2750 1.0769 1.0769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -21852.42928633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.58348412
PAW double counting = 17285.87615924 -17141.29540612
entropy T*S EENTRO = 0.02465852
eigenvalues EBANDS = -2332.68588070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68849387 eV
energy without entropy = -383.71315239 energy(sigma->0) = -383.69671338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5471763E+00 (-0.7032136E-01)
number of electron 184.0000120 magnetization
augmentation part 6.1569243 magnetization
Broyden mixing:
rms(total) = 0.12074E+00 rms(broyden)= 0.12051E+00
rms(prec ) = 0.14131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3276
2.3025 1.0873 0.9602 0.9602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -21932.54028517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.72646536
PAW double counting = 18953.19105898 -18808.90821114
entropy T*S EENTRO = 0.03541409
eigenvalues EBANDS = -2255.88353705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14131752 eV
energy without entropy = -383.17673161 energy(sigma->0) = -383.15312222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4130820E-01 (-0.5527572E-01)
number of electron 184.0000120 magnetization
augmentation part 6.1485904 magnetization
Broyden mixing:
rms(total) = 0.77159E-01 rms(broyden)= 0.76992E-01
rms(prec ) = 0.93086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
2.2488 1.3855 1.0334 1.0334 0.6164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -21948.60131927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18823009
PAW double counting = 19021.11267650 -18876.79861197
entropy T*S EENTRO = 0.02565991
eigenvalues EBANDS = -2240.26442198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10000932 eV
energy without entropy = -383.12566923 energy(sigma->0) = -383.10856263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2535879E-01 (-0.3244559E-02)
number of electron 184.0000120 magnetization
augmentation part 6.1452334 magnetization
Broyden mixing:
rms(total) = 0.57229E-01 rms(broyden)= 0.57204E-01
rms(prec ) = 0.71818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3471
2.0893 2.0893 1.1187 1.1187 0.8332 0.8332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -21962.27582764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46072236
PAW double counting = 19012.89979523 -18868.53059904
entropy T*S EENTRO = 0.03147501
eigenvalues EBANDS = -2226.89799385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07465054 eV
energy without entropy = -383.10612555 energy(sigma->0) = -383.08514221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.2105111E-01 (-0.9529519E-02)
number of electron 184.0000120 magnetization
augmentation part 6.1434296 magnetization
Broyden mixing:
rms(total) = 0.68353E-01 rms(broyden)= 0.68153E-01
rms(prec ) = 0.78538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2277
2.0744 2.0744 1.1947 1.1947 0.9914 0.7152 0.3494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -21983.91053800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87699132
PAW double counting = 19004.91787998 -18860.48382673
entropy T*S EENTRO = 0.03755256
eigenvalues EBANDS = -2205.72943596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05359943 eV
energy without entropy = -383.09115199 energy(sigma->0) = -383.06611695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.8008426E-02 (-0.5598122E-02)
number of electron 184.0000120 magnetization
augmentation part 6.1418184 magnetization
Broyden mixing:
rms(total) = 0.33735E-01 rms(broyden)= 0.33546E-01
rms(prec ) = 0.44595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2361
2.4463 2.4463 1.1310 1.1310 0.9177 0.9177 0.4494 0.4494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -21988.11564146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95458931
PAW double counting = 19008.14212630 -18863.70148004
entropy T*S EENTRO = 0.04070762
eigenvalues EBANDS = -2201.60367012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04559100 eV
energy without entropy = -383.08629862 energy(sigma->0) = -383.05916021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4108154E-03 (-0.3188018E-02)
number of electron 184.0000120 magnetization
augmentation part 6.1413405 magnetization
Broyden mixing:
rms(total) = 0.45273E-01 rms(broyden)= 0.45189E-01
rms(prec ) = 0.52402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
2.6762 2.6762 1.1333 1.1333 1.0268 0.9617 0.9617 0.5824 0.3324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -21997.80808719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09491079
PAW double counting = 18988.61223968 -18844.14463470
entropy T*S EENTRO = 0.03849044
eigenvalues EBANDS = -2192.07669822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04600181 eV
energy without entropy = -383.08449225 energy(sigma->0) = -383.05883196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1854739E-02 (-0.2470444E-02)
number of electron 184.0000120 magnetization
augmentation part 6.1411401 magnetization
Broyden mixing:
rms(total) = 0.19932E-01 rms(broyden)= 0.19784E-01
rms(prec ) = 0.27064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2971
3.1312 2.5448 1.2020 1.2020 1.0278 1.0278 1.0466 0.9408 0.5027 0.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -22007.69342295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22509370
PAW double counting = 18972.57549271 -18828.08744579
entropy T*S EENTRO = 0.04053368
eigenvalues EBANDS = -2182.34588531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04785655 eV
energy without entropy = -383.08839024 energy(sigma->0) = -383.06136778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9888683E-02 (-0.8768603E-03)
number of electron 184.0000120 magnetization
augmentation part 6.1393328 magnetization
Broyden mixing:
rms(total) = 0.12630E-01 rms(broyden)= 0.12553E-01
rms(prec ) = 0.16900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3149
3.5192 2.5317 1.3929 1.3929 0.9382 0.9382 1.0447 1.0447 0.8246 0.4905
0.3459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -22016.09311012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31575387
PAW double counting = 18962.54800293 -18818.05766050
entropy T*S EENTRO = 0.03943294
eigenvalues EBANDS = -2174.04794176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05774524 eV
energy without entropy = -383.09717817 energy(sigma->0) = -383.07088955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8839870E-02 (-0.3048090E-03)
number of electron 184.0000120 magnetization
augmentation part 6.1385989 magnetization
Broyden mixing:
rms(total) = 0.13818E-01 rms(broyden)= 0.13791E-01
rms(prec ) = 0.16685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3032
3.6291 2.5044 1.3526 1.3526 1.1823 1.1823 0.9920 0.9920 0.7944 0.7944
0.5183 0.3445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -22021.32924202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35103532
PAW double counting = 18953.20427174 -18808.71045045
entropy T*S EENTRO = 0.03921774
eigenvalues EBANDS = -2168.85919483
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06658511 eV
energy without entropy = -383.10580285 energy(sigma->0) = -383.07965769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8393184E-02 (-0.9411166E-04)
number of electron 184.0000120 magnetization
augmentation part 6.1389360 magnetization
Broyden mixing:
rms(total) = 0.63349E-02 rms(broyden)= 0.63166E-02
rms(prec ) = 0.88913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4525
4.8616 2.4292 2.2225 1.3688 1.3688 1.0856 1.0856 0.9687 0.9687 0.8343
0.8343 0.5089 0.3448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -22024.56951701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36265406
PAW double counting = 18952.48407283 -18807.98882417
entropy T*S EENTRO = 0.03968801
eigenvalues EBANDS = -2165.64082941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07497829 eV
energy without entropy = -383.11466630 energy(sigma->0) = -383.08820763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9412232E-02 (-0.1329604E-03)
number of electron 184.0000120 magnetization
augmentation part 6.1386997 magnetization
Broyden mixing:
rms(total) = 0.58235E-02 rms(broyden)= 0.58177E-02
rms(prec ) = 0.70128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4651
5.4139 2.5883 2.3443 1.3435 1.3435 1.0672 1.0672 1.0751 1.0751 0.8222
0.7576 0.7576 0.5104 0.3448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -22029.82803779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39293916
PAW double counting = 18949.24579354 -18804.74864871
entropy T*S EENTRO = 0.03943447
eigenvalues EBANDS = -2160.42364860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08439052 eV
energy without entropy = -383.12382499 energy(sigma->0) = -383.09753535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4476206E-02 (-0.4361697E-04)
number of electron 184.0000120 magnetization
augmentation part 6.1388375 magnetization
Broyden mixing:
rms(total) = 0.98003E-02 rms(broyden)= 0.97581E-02
rms(prec ) = 0.11056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4548
5.7922 2.6425 2.4080 1.2415 1.2415 1.2826 1.1534 1.1534 0.8612 0.8612
0.9356 0.9356 0.3447 0.4906 0.4786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -22030.94685845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39178123
PAW double counting = 18949.43403309 -18804.93676888
entropy T*S EENTRO = 0.04034394
eigenvalues EBANDS = -2159.30917505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08886673 eV
energy without entropy = -383.12921067 energy(sigma->0) = -383.10231471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3021212E-02 (-0.2131657E-04)
number of electron 184.0000120 magnetization
augmentation part 6.1385639 magnetization
Broyden mixing:
rms(total) = 0.23975E-02 rms(broyden)= 0.23367E-02
rms(prec ) = 0.30324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5800
6.7057 3.1167 2.4748 1.7443 1.7443 1.1775 1.1775 1.1158 1.1158 1.0774
0.8500 0.8500 0.7748 0.3448 0.5052 0.5052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -22031.70704202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39153396
PAW double counting = 18949.80679719 -18805.30980675
entropy T*S EENTRO = 0.03967905
eigenvalues EBANDS = -2158.55082677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09188794 eV
energy without entropy = -383.13156699 energy(sigma->0) = -383.10511429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5720091E-02 (-0.4755466E-04)
number of electron 184.0000120 magnetization
augmentation part 6.1383672 magnetization
Broyden mixing:
rms(total) = 0.39949E-02 rms(broyden)= 0.39807E-02
rms(prec ) = 0.45055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5764
7.1450 3.3276 2.4154 1.8221 1.8221 1.1790 1.1790 1.1109 1.0414 1.0414
0.8843 0.8843 0.7869 0.7869 0.3448 0.5137 0.5137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -22032.56208630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38531617
PAW double counting = 18952.90327914 -18808.40598163
entropy T*S EENTRO = 0.03951389
eigenvalues EBANDS = -2157.69542669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09760803 eV
energy without entropy = -383.13712192 energy(sigma->0) = -383.11077933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.7784956E-03 (-0.3646937E-05)
number of electron 184.0000120 magnetization
augmentation part 6.1383743 magnetization
Broyden mixing:
rms(total) = 0.17744E-02 rms(broyden)= 0.17710E-02
rms(prec ) = 0.20562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6009
7.4567 3.4796 2.2654 1.9152 1.9152 1.2899 1.2899 1.3579 1.0554 1.0554
0.8896 0.8896 0.8876 0.8876 0.8147 0.3448 0.5106 0.5106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -22032.67354051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38321566
PAW double counting = 18953.03795169 -18808.54056657
entropy T*S EENTRO = 0.03965772
eigenvalues EBANDS = -2157.58288191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09838653 eV
energy without entropy = -383.13804425 energy(sigma->0) = -383.11160577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1376709E-02 (-0.8219515E-05)
number of electron 184.0000120 magnetization
augmentation part 6.1385808 magnetization
Broyden mixing:
rms(total) = 0.96448E-03 rms(broyden)= 0.96192E-03
rms(prec ) = 0.11529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6355
7.9454 4.0384 2.3711 2.3711 1.4572 1.4572 1.3296 1.3296 0.8825 0.8825
1.0810 1.0810 0.9631 0.9631 0.7766 0.7766 0.3448 0.5115 0.5115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -22032.69507423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37843191
PAW double counting = 18953.03667525 -18808.53874792
entropy T*S EENTRO = 0.03968163
eigenvalues EBANDS = -2157.55850728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09976324 eV
energy without entropy = -383.13944487 energy(sigma->0) = -383.11299045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.6565015E-03 (-0.2308369E-05)
number of electron 184.0000120 magnetization
augmentation part 6.1385125 magnetization
Broyden mixing:
rms(total) = 0.82772E-03 rms(broyden)= 0.82215E-03
rms(prec ) = 0.94352E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6489
8.1158 4.1362 2.5168 2.5168 1.6689 1.6689 1.2848 1.2848 1.1058 1.1058
0.9728 0.9728 0.8668 0.8668 0.9194 0.8025 0.8025 0.3448 0.5122 0.5122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -22032.74685231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37786941
PAW double counting = 18953.98391268 -18809.48604765
entropy T*S EENTRO = 0.03975283
eigenvalues EBANDS = -2157.50683210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10041974 eV
energy without entropy = -383.14017257 energy(sigma->0) = -383.11367068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2896634E-03 (-0.1041511E-05)
number of electron 184.0000120 magnetization
augmentation part 6.1384847 magnetization
Broyden mixing:
rms(total) = 0.40971E-03 rms(broyden)= 0.40921E-03
rms(prec ) = 0.50140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6955
8.3741 4.9821 2.6193 2.5519 1.7908 1.7908 1.2536 1.2536 1.2023 1.0853
1.0853 0.8641 0.8641 0.9985 0.9985 0.8584 0.8584 0.8057 0.3448 0.5122
0.5122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -22032.74175242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37699474
PAW double counting = 18953.44503504 -18808.94695016
entropy T*S EENTRO = 0.03973808
eigenvalues EBANDS = -2157.51155208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10070940 eV
energy without entropy = -383.14044748 energy(sigma->0) = -383.11395543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2732482E-03 (-0.1301881E-05)
number of electron 184.0000120 magnetization
augmentation part 6.1384564 magnetization
Broyden mixing:
rms(total) = 0.26721E-03 rms(broyden)= 0.26648E-03
rms(prec ) = 0.32499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6890
8.4659 5.0884 2.5976 2.5976 1.7480 1.7480 1.3108 1.3108 1.2490 1.2490
1.2137 0.8791 0.8791 1.0210 1.0210 0.9016 0.9016 0.8030 0.8030 0.3448
0.5123 0.5123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -22032.73774901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37680915
PAW double counting = 18953.65979606 -18809.16190364
entropy T*S EENTRO = 0.03973941
eigenvalues EBANDS = -2157.51545201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10098265 eV
energy without entropy = -383.14072206 energy(sigma->0) = -383.11422912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8452775E-04 (-0.2636382E-06)
number of electron 184.0000120 magnetization
augmentation part 6.1384423 magnetization
Broyden mixing:
rms(total) = 0.21708E-03 rms(broyden)= 0.21691E-03
rms(prec ) = 0.25804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7209
8.5664 5.4100 2.7368 2.7368 1.8611 1.8611 1.2654 1.2654 1.5140 1.5140
1.1370 1.1370 0.8722 0.8722 1.0743 0.9368 0.9368 0.8449 0.8449 0.8251
0.3448 0.5123 0.5123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -22032.74679127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37699338
PAW double counting = 18953.45978460 -18808.96195713
entropy T*S EENTRO = 0.03973533
eigenvalues EBANDS = -2157.50660950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10106718 eV
energy without entropy = -383.14080251 energy(sigma->0) = -383.11431229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.8725948E-04 (-0.3191772E-06)
number of electron 184.0000120 magnetization
augmentation part 6.1384472 magnetization
Broyden mixing:
rms(total) = 0.14707E-03 rms(broyden)= 0.14668E-03
rms(prec ) = 0.16586E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7507
8.7549 5.7417 3.4252 2.4160 2.3497 1.7203 1.7203 1.2516 1.2516 1.2816
1.2816 0.8751 0.8751 1.1363 1.1363 0.9411 0.9411 1.0163 0.8544 0.8544
0.8230 0.3448 0.5123 0.5123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -22032.74641432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37690208
PAW double counting = 18953.07609661 -18808.57826801
entropy T*S EENTRO = 0.03972354
eigenvalues EBANDS = -2157.50697172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10115444 eV
energy without entropy = -383.14087798 energy(sigma->0) = -383.11439562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2405190E-04 (-0.1326228E-06)
number of electron 184.0000120 magnetization
augmentation part 6.1384418 magnetization
Broyden mixing:
rms(total) = 0.12127E-03 rms(broyden)= 0.12112E-03
rms(prec ) = 0.13526E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7474
8.7683 5.8461 3.4706 2.4005 2.4005 1.8925 1.8925 1.2722 1.2722 1.3453
1.3453 1.1621 1.1621 0.8715 0.8715 0.9883 0.9741 0.9741 0.8882 0.8882
0.8152 0.8152 0.3448 0.5123 0.5123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -22032.74933755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37702641
PAW double counting = 18953.01332065 -18808.51548061
entropy T*S EENTRO = 0.03971783
eigenvalues EBANDS = -2157.50420262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10117849 eV
energy without entropy = -383.14089632 energy(sigma->0) = -383.11441777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1502040E-04 (-0.8753562E-07)
number of electron 184.0000120 magnetization
augmentation part 6.1384372 magnetization
Broyden mixing:
rms(total) = 0.13175E-03 rms(broyden)= 0.13163E-03
rms(prec ) = 0.14204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7634
8.9383 6.0755 4.0789 2.6333 2.3314 1.7054 1.7054 1.2014 1.2014 1.3366
1.3366 1.4342 1.2972 1.2972 0.8748 0.8748 0.9035 0.9035 0.8991 0.8991
0.8737 0.8391 0.8391 0.3448 0.5123 0.5123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -22032.74652419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37700121
PAW double counting = 18953.09562411 -18808.59778910
entropy T*S EENTRO = 0.03971355
eigenvalues EBANDS = -2157.50699649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10119351 eV
energy without entropy = -383.14090706 energy(sigma->0) = -383.11443136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7555747E-05 (-0.3766387E-07)
number of electron 184.0000120 magnetization
augmentation part 6.1384372 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15699.99607180
-Hartree energ DENC = -22032.74673735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37699222
PAW double counting = 18953.09121716 -18808.59337701
entropy T*S EENTRO = 0.03971254
eigenvalues EBANDS = -2157.50678602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10120107 eV
energy without entropy = -383.14091361 energy(sigma->0) = -383.11443858
--------------------------------------------------------------------------------------------------------
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 -57.6482 2 -57.5553 3 -57.8197 4 -57.7413 5 -57.4707
6 -58.0676 7 -93.1949 8 -93.4335 9 -93.3122 10 -93.0254
11 -92.9778 12 -93.2369 13 -93.6284 14 -93.3313 15 -93.0513
16 -93.2230 17 -79.4817 18 -79.9332 19 -80.4169 20 -80.1361
21 -79.5527 22 -80.0175 23 -80.5453 24 -80.3089 25 -72.1929
26 -72.3690 27 -72.5156 28 -72.1892 29 -72.6865 30 -72.4032
31 -41.7460 32 -41.7073 33 -43.5248 34 -41.3671 35 -41.3123
36 -41.3943 37 -41.7572 38 -41.8161 39 -41.7391 40 -44.7205
41 -44.4898 42 -40.0653 43 -39.9720 44 -40.0319 45 -40.0235
46 -39.9332 47 -40.0106 48 -43.0771 49 -43.0923 50 -43.2049
51 -43.2197 52 -41.8883 53 -41.8036 54 -43.6310 55 -41.5148
56 -41.2881 57 -41.4135 58 -41.8458 59 -41.9050 60 -41.8365
61 -44.8504 62 -44.7455 63 -40.0895 64 -40.0327 65 -40.1294
66 -40.1150 67 -40.1887 68 -40.1903 69 -43.4305 70 -43.4005
71 -43.0857 72 -43.0996
E-fermi : -5.3640 XC(G=0): -1.0305 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1027 2.00000
2 -24.8902 2.00000
3 -24.5350 2.00000
4 -24.4088 2.00000
5 -24.3079 2.00000
6 -24.2209 2.00000
7 -23.7995 2.00000
8 -23.6940 2.00000
9 -20.8882 2.00000
10 -20.6973 2.00000
11 -20.5444 2.00000
12 -20.5118 2.00000
13 -19.8284 2.00000
14 -19.7514 2.00000
15 -17.4473 2.00000
16 -17.3192 2.00000
17 -16.9240 2.00000
18 -16.7485 2.00000
19 -16.4464 2.00000
20 -16.2826 2.00000
21 -13.7471 2.00000
22 -13.7205 2.00000
23 -13.4846 2.00000
24 -13.2209 2.00000
25 -13.0547 2.00000
26 -12.9884 2.00000
27 -12.5644 2.00000
28 -12.4038 2.00000
29 -12.3607 2.00000
30 -12.2638 2.00000
31 -11.8092 2.00000
32 -11.7902 2.00000
33 -11.7721 2.00000
34 -11.6199 2.00000
35 -11.5039 2.00000
36 -11.4849 2.00000
37 -10.7650 2.00000
38 -10.6697 2.00000
39 -10.3999 2.00000
40 -10.3285 2.00000
41 -10.1337 2.00000
42 -10.0622 2.00000
43 -9.9274 2.00000
44 -9.8849 2.00000
45 -9.8431 2.00000
46 -9.8298 2.00000
47 -9.7517 2.00000
48 -9.6640 2.00000
49 -9.5624 2.00000
50 -9.5510 2.00000
51 -9.4687 2.00000
52 -9.3758 2.00000
53 -9.2637 2.00000
54 -9.2144 2.00000
55 -9.1497 2.00000
56 -9.1134 2.00000
57 -8.8710 2.00000
58 -8.8309 2.00000
59 -8.7847 2.00000
60 -8.6818 2.00000
61 -8.6457 2.00000
62 -8.4696 2.00000
63 -8.3694 2.00000
64 -8.2689 2.00000
65 -8.2367 2.00000
66 -8.1754 2.00000
67 -8.0881 2.00000
68 -8.0110 2.00000
69 -7.8819 2.00000
70 -7.7748 2.00000
71 -7.7248 2.00000
72 -7.5824 2.00000
73 -7.5294 2.00000
74 -7.4498 2.00000
75 -7.3839 2.00000
76 -7.2741 2.00000
77 -7.2386 2.00000
78 -7.2185 2.00000
79 -7.0925 2.00000
80 -7.0416 2.00000
81 -6.8896 2.00000
82 -6.8216 2.00000
83 -6.7372 2.00000
84 -6.5240 2.00000
85 -6.2972 2.00000
86 -6.2802 2.00000
87 -6.0651 2.00001
88 -5.9157 2.00068
89 -5.8586 2.00261
90 -5.5907 2.06803
91 -5.5498 2.03211
92 -5.4977 1.89656
93 -0.9816 -0.00000
94 -0.7111 -0.00000
95 -0.5994 -0.00000
96 -0.4814 -0.00000
97 -0.3128 -0.00000
98 -0.2815 -0.00000
99 -0.1226 -0.00000
100 -0.0193 0.00000
101 0.0377 0.00000
102 0.1613 0.00000
103 0.1969 0.00000
104 0.2340 0.00000
105 0.2842 0.00000
106 0.3326 0.00000
107 0.3984 0.00000
108 0.4195 0.00000
109 0.4823 0.00000
110 0.5209 0.00000
111 0.5299 0.00000
112 0.5639 0.00000
113 0.6216 0.00000
114 0.6684 0.00000
115 0.7011 0.00000
116 0.7254 0.00000
117 0.7451 0.00000
118 0.7779 0.00000
119 0.8120 0.00000
120 0.8466 0.00000
121 0.8629 0.00000
122 0.8807 0.00000
123 0.9035 0.00000
124 0.9355 0.00000
125 0.9774 0.00000
126 1.0227 0.00000
127 1.0503 0.00000
128 1.0668 0.00000
129 1.0850 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.184 13.542 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.542 18.007 0.001 -0.005 -0.002 -0.002 0.015 0.006
0.000 0.001 -4.320 -0.002 0.003 8.453 0.004 -0.005
-0.003 -0.005 -0.002 -4.315 -0.001 0.004 8.444 0.002
-0.001 -0.002 0.003 -0.001 -4.315 -0.005 0.002 8.445
-0.001 -0.002 8.453 0.004 -0.005 -18.676 -0.008 0.009
0.011 0.015 0.004 8.444 0.002 -0.008 -18.660 -0.003
0.004 0.006 -0.005 0.002 8.445 0.009 -0.003 -18.661
total augmentation occupancy for first ion, spin component: 1
7.252 -3.072 0.028 -0.200 -0.124 0.004 -0.031 -0.019
-3.072 1.327 -0.023 0.162 0.089 -0.003 0.018 0.010
0.028 -0.023 1.589 -0.005 -0.002 0.137 0.004 -0.006
-0.200 0.162 -0.005 1.601 -0.005 0.004 0.128 0.001
-0.124 0.089 -0.002 -0.005 1.593 -0.006 0.001 0.128
0.004 -0.003 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 3029.62127 5824.92486 6845.43756 1270.48324 1089.40073 -1003.00831
Hartree 5083.06165 7862.96310 9086.70540 1041.74201 926.53035 -959.82930
E(xc) -724.18774 -723.75504 -724.31753 0.64749 0.41625 0.03657
Local -10090.60724-15653.48559-17937.38503 -2269.05230 -2001.54359 1975.83095
n-local -63.31637 -63.39730 -65.29598 1.13521 0.26324 0.88652
augment 9.84221 9.36802 11.69774 -2.23296 -0.57775 -0.56307
Kinetic 2733.92707 2721.83807 2757.77913 -46.13250 -14.83013 -12.73499
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.8963995 -8.7811420 -12.6159554 -3.4098087 -0.3409002 0.6183646
in kB -1.5837344 -1.5632163 -2.2458886 -0.6070131 -0.0606870 0.1100811
external PRESSURE = -1.7976131 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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0.586E+02 0.693E+02 -.843E+02 -.555E+02 -.700E+02 0.844E+02 -.314E+01 0.829E+00 0.279E-01 0.162E-03 0.152E-03 0.414E-04
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-.272E+02 0.102E+03 -.195E+02 0.264E+02 -.110E+03 0.176E+02 0.955E+00 0.766E+01 0.201E+01 -.509E-04 -.192E-03 -.546E-04
0.306E+02 -.908E+01 0.357E+02 -.333E+02 0.122E+02 -.396E+02 0.247E+01 -.307E+01 0.392E+01 0.436E-04 0.388E-04 0.531E-05
0.881E+01 -.105E+02 -.745E+02 -.922E+01 0.127E+02 0.786E+02 0.428E+00 -.258E+01 -.448E+01 0.376E-04 0.380E-04 0.280E-04
0.422E+02 0.650E+02 -.214E+02 -.446E+02 -.695E+02 0.217E+02 0.277E+01 0.453E+01 -.177E+00 0.274E-04 0.706E-05 0.219E-04
0.364E+02 0.778E+02 0.169E+02 -.378E+02 -.830E+02 -.173E+02 0.142E+01 0.518E+01 0.335E+00 0.420E-04 0.623E-04 0.294E-04
0.352E+02 -.608E+01 0.694E+02 -.367E+02 0.841E+01 -.740E+02 0.143E+01 -.233E+01 0.460E+01 0.334E-04 0.245E-04 0.459E-04
0.565E+02 0.607E+01 -.217E+02 -.595E+02 -.385E+01 0.256E+02 0.304E+01 -.221E+01 -.387E+01 0.532E-04 0.175E-04 0.268E-05
-.228E+02 0.128E+03 -.133E+02 0.236E+02 -.136E+03 0.133E+02 -.787E+00 0.825E+01 0.818E-01 0.457E-05 -.116E-04 0.266E-04
0.152E+02 0.312E+02 0.111E+03 -.184E+02 -.320E+02 -.119E+03 0.318E+01 0.836E+00 0.763E+01 0.163E-04 0.271E-04 0.546E-04
-.586E+02 0.205E+02 -.401E+02 0.600E+02 -.217E+02 0.426E+02 -.138E+01 0.124E+01 -.248E+01 -.464E-04 0.126E-03 -.107E-06
-.710E+02 0.115E+01 0.336E+02 0.729E+02 -.117E+01 -.359E+02 -.197E+01 0.553E-02 0.235E+01 -.767E-04 0.755E-04 0.730E-04
0.112E+02 -.527E+02 -.264E+02 -.129E+02 0.553E+02 0.267E+02 0.169E+01 -.256E+01 -.263E+00 0.124E-03 -.107E-03 -.475E-04
0.270E+00 0.129E+02 -.526E+02 -.134E+01 -.152E+02 0.546E+02 0.104E+01 0.222E+01 -.196E+01 0.953E-04 0.882E-04 -.104E-03
0.254E+02 -.379E+02 0.165E+01 -.284E+02 0.379E+02 -.143E+01 0.298E+01 0.196E-02 -.232E+00 0.929E-04 -.359E-04 0.406E-04
-.229E+02 -.654E+02 0.789E+00 0.239E+02 0.683E+02 -.260E+00 -.102E+01 -.286E+01 -.535E+00 0.131E-04 -.112E-03 0.577E-04
0.184E+02 0.311E+02 0.671E+02 -.221E+02 -.366E+02 -.705E+02 0.359E+01 0.538E+01 0.332E+01 0.178E-04 0.231E-04 0.749E-04
-.901E+02 -.263E+02 0.539E+02 0.970E+02 0.269E+02 -.566E+02 -.674E+01 -.645E+00 0.268E+01 -.503E-04 -.150E-04 0.812E-04
-.791E+02 0.411E+02 -.376E+02 0.834E+02 -.462E+02 0.394E+02 -.444E+01 0.518E+01 -.193E+01 -.257E-03 0.217E-03 -.118E-03
-.678E+02 -.728E+02 0.138E+02 0.713E+02 0.782E+02 -.165E+02 -.353E+01 -.548E+01 0.278E+01 -.222E-03 -.271E-03 0.933E-04
-----------------------------------------------------------------------------------------------
-.405E+02 0.195E+02 0.922E+02 -.114E-12 -.512E-12 0.853E-13 0.405E+02 -.195E+02 -.922E+02 0.628E-02 0.268E-02 0.476E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86081 10.51075 6.35338 0.125492 0.158525 -0.038341
11.25536 8.32276 8.54966 -0.002874 -0.005773 -0.002613
13.93801 10.33087 6.16409 -0.096471 -0.054305 0.028436
17.39072 7.14906 4.61961 0.070786 -0.055501 0.081813
15.55389 7.82752 6.97897 0.000383 0.163111 0.082748
15.07687 5.15846 4.00172 -0.007623 -0.011837 0.008089
10.30336 9.84085 8.02151 0.028125 0.065508 -0.016282
12.47387 11.44050 6.26421 -0.046960 0.153686 -0.025614
7.14684 9.51215 8.35874 0.052021 0.000505 -0.016292
5.47864 7.85301 10.20933 -0.006171 0.022510 -0.001935
7.02688 6.53839 7.87032 -0.001203 0.002656 -0.004229
17.31482 7.77131 6.39419 -0.270340 -0.061260 0.285985
16.90385 5.36919 4.35480 0.029883 -0.000511 -0.030184
19.22316 10.21485 6.88501 0.133155 0.061393 0.027635
18.95803 12.39450 8.94686 0.117926 0.060243 -0.012120
18.04595 12.91351 6.10533 0.001841 0.009649 0.086575
10.40396 11.04590 9.14852 -0.004737 0.000372 0.024550
8.71928 9.39767 7.90000 -0.092895 -0.015293 0.020279
12.55842 12.26075 7.73878 -0.045752 0.147716 -0.295638
12.49143 12.44346 4.92590 0.052258 0.070910 0.193380
18.19714 6.81302 7.41185 0.296140 -0.105748 -0.238276
17.91087 9.31758 6.45490 -0.076023 -0.264539 0.026673
17.36291 4.59703 5.76852 -0.005805 0.002925 0.008678
17.79510 4.63336 3.15589 0.007420 -0.020240 -0.018213
6.55897 7.93856 8.83079 -0.005539 0.001102 -0.003983
7.06381 6.78402 6.16576 -0.003246 0.000935 -0.002110
4.05182 8.81878 10.10225 0.004864 0.000736 -0.002758
18.76170 11.83680 7.29104 -0.058211 0.041352 -0.067634
18.38247 12.52277 4.46328 -0.056169 0.054130 0.067698
20.54246 12.79428 9.49655 0.105137 -0.007268 -0.026936
10.86896 9.70063 5.60318 0.016249 0.065535 -0.004805
10.10629 11.24159 6.02128 -0.213565 -0.018811 -0.028813
11.11675 11.69033 8.95280 -0.007496 -0.001255 0.009753
11.15490 7.50190 7.82355 0.001194 -0.003528 -0.004991
10.87536 7.96115 9.51751 -0.000667 0.008992 -0.006628
12.32636 8.54146 8.67456 0.014253 -0.001032 -0.002724
14.93210 10.79692 6.18956 -0.022750 0.150500 -0.037645
13.87864 9.67031 5.28439 -0.020504 0.069711 0.041828
13.85959 9.71119 7.06390 0.079317 -0.130998 -0.011481
13.34007 12.82448 7.87078 -0.087336 -0.005222 0.045526
13.38669 12.54389 4.55038 -0.253018 0.070800 0.012411
6.97581 10.42710 9.52820 0.001362 -0.005088 -0.006497
6.38370 10.04566 7.19278 0.001432 -0.003101 -0.004322
5.09270 6.41975 10.33171 -0.000854 -0.013913 0.007062
6.17021 8.34156 11.43702 0.002125 0.002496 -0.001760
8.40500 6.10583 8.24446 -0.002820 -0.001600 -0.002406
6.03258 5.47124 8.17613 -0.001734 -0.004532 0.000014
7.85611 7.26729 5.74838 -0.006996 -0.004316 0.003338
6.20897 7.00094 5.65767 0.005408 -0.001748 0.003126
4.04721 9.77165 10.45694 0.002071 -0.009826 -0.004328
3.37248 8.70056 9.35441 0.010027 -0.001237 0.010457
16.80090 7.78839 3.93935 0.017217 0.024962 0.101833
18.44497 7.25390 4.32223 0.125794 -0.029746 -0.142381
18.06276 5.87760 7.14457 0.151929 -0.058959 0.117409
15.07494 8.42518 6.20479 -0.245576 0.035450 0.007166
15.45629 8.38160 7.94097 0.014766 -0.372165 -0.368409
14.99204 6.87804 7.01285 0.361377 0.001109 0.176366
14.79759 4.09572 3.93271 0.011872 0.004336 0.001459
14.79765 5.64012 3.05108 -0.003704 0.003313 0.000670
14.46453 5.61396 4.79443 0.003201 0.002498 0.001623
17.44446 3.63019 5.73593 0.006437 0.002173 0.004068
17.39825 4.54997 2.27580 -0.001095 -0.004960 -0.009605
19.88898 9.64401 8.09396 -0.015427 -0.012197 -0.006180
20.17816 10.21140 5.73490 -0.037386 -0.013686 0.018270
18.13324 13.63462 9.04158 -0.019430 0.021241 -0.006333
18.46820 11.33612 9.86607 -0.027970 -0.061920 0.052604
16.55155 12.89786 6.21771 0.015259 -0.002861 -0.002750
18.55484 14.29230 6.37373 -0.008774 -0.032539 -0.006531
17.88911 11.76267 4.00832 -0.078325 -0.096783 -0.068299
19.32512 12.60094 4.09741 0.138718 0.014107 -0.049680
21.18552 12.04538 9.75869 -0.093390 0.116526 -0.043735
21.05397 13.57548 9.08290 -0.076605 -0.117411 0.065942
-----------------------------------------------------------------------------------
total drift: 0.013460 -0.013035 -0.003633
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1012010660 eV
energy without entropy= -383.1409136092 energy(sigma->0) = -383.11443858
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.676 1.520 0.018 2.214
4 0.672 1.494 0.013 2.179
5 0.673 1.511 0.017 2.202
6 0.672 1.504 0.017 2.193
7 0.666 0.960 0.336 1.962
8 0.675 0.964 0.317 1.956
9 0.674 0.964 0.271 1.910
10 0.678 0.982 0.237 1.897
11 0.679 0.980 0.235 1.895
12 0.669 0.962 0.336 1.967
13 0.672 0.959 0.319 1.950
14 0.674 0.967 0.273 1.914
15 0.678 0.982 0.238 1.898
16 0.679 0.978 0.238 1.895
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.244 2.943 0.010 4.197
20 1.248 2.932 0.011 4.191
21 1.247 2.943 0.011 4.201
22 1.236 2.968 0.005 4.209
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 3.177
29 0.963 2.241 0.014 3.217
30 0.963 2.231 0.014 3.208
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 0.162 0.002 0.000 0.164
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 0.162
54 0.149 0.006 0.000 0.155
55 0.166 0.002 0.000 0.168
56 0.159 0.002 0.000 0.161
57 0.160 0.002 0.000 0.163
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.12 55.78 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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): 310.434
User time (sec): 306.008
System time (sec): 4.427
Elapsed time (sec): 310.524
Maximum memory used (kb): 2934216.
Average memory used (kb): N/A
Minor page faults: 245908
Major page faults: 0
Voluntary context switches: 3311