iterations/neb0_image08_iter16_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 01:22:19
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 0.417 0.570- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.465 0.514 0.412- 39 1.09 38 1.09 37 1.09 8 1.85
4 0.580 0.357 0.308- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.518 0.394 0.464- 55 1.09 57 1.10 56 1.10 12 1.85
6 0.503 0.257 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.493 0.535- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.416 0.570 0.419- 20 1.66 19 1.68 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 0.182 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.234 0.327 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.576 0.389 0.426- 21 1.65 22 1.65 5 1.85 4 1.88
13 0.564 0.268 0.290- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.510 0.459- 64 1.49 63 1.50 22 1.65 28 1.74
15 0.632 0.619 0.596- 66 1.49 65 1.49 30 1.72 28 1.75
16 0.602 0.645 0.407- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.347 0.553 0.610- 33 0.98 7 1.65
18 0.290 0.470 0.527- 9 1.64 7 1.65
19 0.419 0.613 0.515- 40 0.97 8 1.68
20 0.417 0.620 0.330- 41 0.97 8 1.66
21 0.605 0.341 0.494- 54 0.98 12 1.65
22 0.597 0.466 0.430- 14 1.65 12 1.65
23 0.579 0.229 0.385- 61 0.97 13 1.68
24 0.593 0.231 0.210- 62 0.97 13 1.67
25 0.218 0.397 0.589- 9 1.75 10 1.75 11 1.76
26 0.235 0.340 0.411- 48 1.02 49 1.02 11 1.72
27 0.135 0.441 0.673- 50 1.02 51 1.02 10 1.73
28 0.626 0.591 0.486- 14 1.74 15 1.75 16 1.76
29 0.613 0.626 0.297- 69 1.02 70 1.02 16 1.72
30 0.685 0.639 0.633- 71 1.02 72 1.02 15 1.72
31 0.362 0.485 0.374- 1 1.10
32 0.337 0.563 0.402- 1 1.10
33 0.370 0.585 0.597- 17 0.98
34 0.372 0.376 0.522- 2 1.10
35 0.362 0.399 0.634- 2 1.10
36 0.411 0.428 0.578- 2 1.10
37 0.498 0.539 0.413- 3 1.09
38 0.464 0.482 0.353- 3 1.09
39 0.464 0.482 0.470- 3 1.09
40 0.444 0.642 0.525- 19 0.97
41 0.446 0.628 0.303- 20 0.97
42 0.232 0.522 0.635- 9 1.49
43 0.213 0.503 0.480- 9 1.49
44 0.170 0.321 0.689- 10 1.49
45 0.205 0.418 0.762- 10 1.49
46 0.280 0.306 0.550- 11 1.49
47 0.201 0.274 0.545- 11 1.49
48 0.262 0.364 0.383- 26 1.02
49 0.207 0.351 0.377- 26 1.02
50 0.135 0.489 0.697- 27 1.02
51 0.112 0.436 0.624- 27 1.02
52 0.560 0.389 0.262- 4 1.10
53 0.615 0.362 0.289- 4 1.10
54 0.602 0.294 0.476- 21 0.98
55 0.500 0.425 0.416- 5 1.09
56 0.515 0.420 0.529- 5 1.10
57 0.499 0.347 0.466- 5 1.10
58 0.493 0.204 0.262- 6 1.10
59 0.493 0.282 0.203- 6 1.10
60 0.482 0.280 0.320- 6 1.10
61 0.582 0.181 0.382- 23 0.97
62 0.580 0.227 0.152- 24 0.97
63 0.663 0.482 0.540- 14 1.50
64 0.673 0.510 0.382- 14 1.49
65 0.605 0.681 0.603- 15 1.49
66 0.616 0.566 0.658- 15 1.49
67 0.552 0.644 0.415- 16 1.50
68 0.619 0.714 0.425- 16 1.49
69 0.597 0.588 0.267- 29 1.02
70 0.644 0.630 0.273- 29 1.02
71 0.706 0.602 0.651- 30 1.02
72 0.702 0.678 0.606- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.362175190 0.525720290 0.423560800
0.374977110 0.416641340 0.569971480
0.465147590 0.514387320 0.411604730
0.579658180 0.357057460 0.308231250
0.517746990 0.394358460 0.464330270
0.502743290 0.257392560 0.266794620
0.343298710 0.492573130 0.534620250
0.416317550 0.570387560 0.418568100
0.238059210 0.476178740 0.557243780
0.182410920 0.393166680 0.680567700
0.234046040 0.327445590 0.524694270
0.576107190 0.389389310 0.425663960
0.563647310 0.268000200 0.290416800
0.641068870 0.510336720 0.458952280
0.632107750 0.619215590 0.596375180
0.601753120 0.645219890 0.406933690
0.346606520 0.552824570 0.609843470
0.290417940 0.470484090 0.526643890
0.418968530 0.612556860 0.515143440
0.417217380 0.620250690 0.330093160
0.604744770 0.341000630 0.493742270
0.597259000 0.465531220 0.430285430
0.578939750 0.229338130 0.384657780
0.593346940 0.231082810 0.210497830
0.218445780 0.397466130 0.588702190
0.235267750 0.339776740 0.411072270
0.134873190 0.441464550 0.673410840
0.625645320 0.591425590 0.486194290
0.612866770 0.625923220 0.297330520
0.684955290 0.639080760 0.632854350
0.361980600 0.485278250 0.373503890
0.337251980 0.562666110 0.401515050
0.370364970 0.585013430 0.596791130
0.371642220 0.375616920 0.521514550
0.362313650 0.398559330 0.634485630
0.410690700 0.427594120 0.578288640
0.497823050 0.538568460 0.412593980
0.463839320 0.482190580 0.352824320
0.464425180 0.482118460 0.470114430
0.444463620 0.641543380 0.524657120
0.446218110 0.627541720 0.303042040
0.232319070 0.521866590 0.635228200
0.212584450 0.502781090 0.479527250
0.169540390 0.321481210 0.688703480
0.205459020 0.417532200 0.762437650
0.279966370 0.305804480 0.549630660
0.200906120 0.274082050 0.545038940
0.261687510 0.363867630 0.383199080
0.206779810 0.350539320 0.377143970
0.134708450 0.489080340 0.697122230
0.112221190 0.435539720 0.623588680
0.560182900 0.388857210 0.262385840
0.614926900 0.362225550 0.288606310
0.602009080 0.294101600 0.476009510
0.500291440 0.425198150 0.415997760
0.514863190 0.419722120 0.528845780
0.499153460 0.347208800 0.465555730
0.493413200 0.204279040 0.262169770
0.493474680 0.281521650 0.203409930
0.482327890 0.280236910 0.319591130
0.581623540 0.180982880 0.382437350
0.580139760 0.226979820 0.151784980
0.663198750 0.481707820 0.539696330
0.672879860 0.510098340 0.382341510
0.604637690 0.681296810 0.602989520
0.615799670 0.566283890 0.658020420
0.551965900 0.644361770 0.414623600
0.618715900 0.714112800 0.425085360
0.596533410 0.587540880 0.267337200
0.644422300 0.629513780 0.273152310
0.706337510 0.601777600 0.650591310
0.701929190 0.678176690 0.605502860
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)
0.36217519 0.52572029 0.42356080
0.37497711 0.41664134 0.56997148
0.46514759 0.51438732 0.41160473
0.57965818 0.35705746 0.30823125
0.51774699 0.39435846 0.46433027
0.50274329 0.25739256 0.26679462
0.34329871 0.49257313 0.53462025
0.41631755 0.57038756 0.41856810
0.23805921 0.47617874 0.55724378
0.18241092 0.39316668 0.68056770
0.23404604 0.32744559 0.52469427
0.57610719 0.38938931 0.42566396
0.56364731 0.26800020 0.29041680
0.64106887 0.51033672 0.45895228
0.63210775 0.61921559 0.59637518
0.60175312 0.64521989 0.40693369
0.34660652 0.55282457 0.60984347
0.29041794 0.47048409 0.52664389
0.41896853 0.61255686 0.51514344
0.41721738 0.62025069 0.33009316
0.60474477 0.34100063 0.49374227
0.59725900 0.46553122 0.43028543
0.57893975 0.22933813 0.38465778
0.59334694 0.23108281 0.21049783
0.21844578 0.39746613 0.58870219
0.23526775 0.33977674 0.41107227
0.13487319 0.44146455 0.67341084
0.62564532 0.59142559 0.48619429
0.61286677 0.62592322 0.29733052
0.68495529 0.63908076 0.63285435
0.36198060 0.48527825 0.37350389
0.33725198 0.56266611 0.40151505
0.37036497 0.58501343 0.59679113
0.37164222 0.37561692 0.52151455
0.36231365 0.39855933 0.63448563
0.41069070 0.42759412 0.57828864
0.49782305 0.53856846 0.41259398
0.46383932 0.48219058 0.35282432
0.46442518 0.48211846 0.47011443
0.44446362 0.64154338 0.52465712
0.44621811 0.62754172 0.30304204
0.23231907 0.52186659 0.63522820
0.21258445 0.50278109 0.47952725
0.16954039 0.32148121 0.68870348
0.20545902 0.41753220 0.76243765
0.27996637 0.30580448 0.54963066
0.20090612 0.27408205 0.54503894
0.26168751 0.36386763 0.38319908
0.20677981 0.35053932 0.37714397
0.13470845 0.48908034 0.69712223
0.11222119 0.43553972 0.62358868
0.56018290 0.38885721 0.26238584
0.61492690 0.36222555 0.28860631
0.60200908 0.29410160 0.47600951
0.50029144 0.42519815 0.41599776
0.51486319 0.41972212 0.52884578
0.49915346 0.34720880 0.46555573
0.49341320 0.20427904 0.26216977
0.49347468 0.28152165 0.20340993
0.48232789 0.28023691 0.31959113
0.58162354 0.18098288 0.38243735
0.58013976 0.22697982 0.15178498
0.66319875 0.48170782 0.53969633
0.67287986 0.51009834 0.38234151
0.60463769 0.68129681 0.60298952
0.61579967 0.56628389 0.65802042
0.55196590 0.64436177 0.41462360
0.61871590 0.71411280 0.42508536
0.59653341 0.58754088 0.26733720
0.64442230 0.62951378 0.27315231
0.70633751 0.60177760 0.65059131
0.70192919 0.67817669 0.60550286
position of ions in cartesian coordinates (Angst):
10.86525570 10.51440580 6.35341200
11.24931330 8.33282680 8.54957220
13.95442770 10.28774640 6.17407095
17.38974540 7.14114920 4.62346875
15.53240970 7.88716920 6.96495405
15.08229870 5.14785120 4.00191930
10.29896130 9.85146260 8.01930375
12.48952650 11.40775120 6.27852150
7.14177630 9.52357480 8.35865670
5.47232760 7.86333360 10.20851550
7.02138120 6.54891180 7.87041405
17.28321570 7.78778620 6.38495940
16.90941930 5.36000400 4.35625200
19.23206610 10.20673440 6.88428420
18.96323250 12.38431180 8.94562770
18.05259360 12.90439780 6.10400535
10.39819560 11.05649140 9.14765205
8.71253820 9.40968180 7.89965835
12.56905590 12.25113720 7.72715160
12.51652140 12.40501380 4.95139740
18.14234310 6.82001260 7.40613405
17.91777000 9.31062440 6.45428145
17.36819250 4.58676260 5.76986670
17.80040820 4.62165620 3.15746745
6.55337340 7.94932260 8.83053285
7.05803250 6.79553480 6.16608405
4.04619570 8.82929100 10.10116260
18.76935960 11.82851180 7.29291435
18.38600310 12.51846440 4.45995780
20.54865870 12.78161520 9.49281525
10.85941800 9.70556500 5.60255835
10.11755940 11.25332220 6.02272575
11.11094910 11.70026860 8.95186695
11.14926660 7.51233840 7.82271825
10.86940950 7.97118660 9.51728445
12.32072100 8.55188240 8.67432960
14.93469150 10.77136920 6.18890970
13.91517960 9.64381160 5.29236480
13.93275540 9.64236920 7.05171645
13.33390860 12.83086760 7.86985680
13.38654330 12.55083440 4.54563060
6.96957210 10.43733180 9.52842300
6.37753350 10.05562180 7.19290875
5.08621170 6.42962420 10.33055220
6.16377060 8.35064400 11.43656475
8.39899110 6.11608960 8.24445990
6.02718360 5.48164100 8.17558410
7.85062530 7.27735260 5.74798620
6.20339430 7.01078640 5.65715955
4.04125350 9.78160680 10.45683345
3.36663570 8.71079440 9.35383020
16.80548700 7.77714420 3.93578760
18.44780700 7.24451100 4.32909465
18.06027240 5.88203200 7.14014265
15.00874320 8.50396300 6.23996640
15.44589570 8.39444240 7.93268670
14.97460380 6.94417600 6.98333595
14.80239600 4.08558080 3.93254655
14.80424040 5.63043300 3.05114895
14.46983670 5.60473820 4.79386695
17.44870620 3.61965760 5.73656025
17.40419280 4.53959640 2.27677470
19.89596250 9.63415640 8.09544495
20.18639580 10.20196680 5.73512265
18.13913070 13.62593620 9.04484280
18.47399010 11.32567780 9.87030630
16.55897700 12.88723540 6.21935400
18.56147700 14.28225600 6.37628040
17.89600230 11.75081760 4.01005800
19.33266900 12.59027560 4.09728465
21.19012530 12.03555200 9.75886965
21.05787570 13.56353380 9.08254290
--------------------------------------------------------------------------------------------------------
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 1508451. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 2386
Maximum index for augmentation-charges 4256 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1510325E+04 (-0.4356753E+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 = 15741.78628822
-Hartree energ DENC = -21254.79376991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.38554464
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00379563
eigenvalues EBANDS = -1046.89914975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1510.32506976 eV
energy without entropy = 1510.32886538 energy(sigma->0) = 1510.32633496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1256955E+04 (-0.1179325E+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 = 15741.78628822
-Hartree energ DENC = -21254.79376991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.38554464
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01879366
eigenvalues EBANDS = -2303.87685557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.36995322 eV
energy without entropy = 253.35115956 energy(sigma->0) = 253.36368867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6109371E+03 (-0.6065076E+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 = 15741.78628822
-Hartree energ DENC = -21254.79376991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.38554464
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02303315
eigenvalues EBANDS = -2914.81822488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.56717659 eV
energy without entropy = -357.59020974 energy(sigma->0) = -357.57485431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7541981E+02 (-0.7507531E+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 = 15741.78628822
-Hartree energ DENC = -21254.79376991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.38554464
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03031151
eigenvalues EBANDS = -2990.24531649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.98698985 eV
energy without entropy = -433.01730136 energy(sigma->0) = -432.99709368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1724705E+01 (-0.1721734E+01)
number of electron 184.0000033 magnetization
augmentation part 8.2922553 magnetization
Broyden mixing:
rms(total) = 0.42746E+01 rms(broyden)= 0.42721E+01
rms(prec ) = 0.44346E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -21254.79376991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.38554464
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03043196
eigenvalues EBANDS = -2991.97014209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.71169499 eV
energy without entropy = -434.74212696 energy(sigma->0) = -434.72183898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4612085E+02 (-0.1496852E+02)
number of electron 184.0000031 magnetization
augmentation part 6.4008374 magnetization
Broyden mixing:
rms(total) = 0.20888E+01 rms(broyden)= 0.20880E+01
rms(prec ) = 0.21268E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1529
1.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -21681.04531450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.69067786
PAW double counting = 10153.23078669 -10007.75430031
entropy T*S EENTRO = 0.04109170
eigenvalues EBANDS = -2539.78177624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.59084097 eV
energy without entropy = -388.63193267 energy(sigma->0) = -388.60453820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3536230E+01 (-0.1261463E+01)
number of electron 184.0000031 magnetization
augmentation part 6.1061592 magnetization
Broyden mixing:
rms(total) = 0.10421E+01 rms(broyden)= 0.10419E+01
rms(prec ) = 0.10670E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2940
1.2940 1.2940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -21822.20271955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.93278396
PAW double counting = 15105.95858720 -14961.21654776
entropy T*S EENTRO = 0.04156419
eigenvalues EBANDS = -2402.59627259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.05461073 eV
energy without entropy = -385.09617492 energy(sigma->0) = -385.06846546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1427966E+01 (-0.2327065E+00)
number of electron 184.0000032 magnetization
augmentation part 6.2033849 magnetization
Broyden mixing:
rms(total) = 0.42606E+00 rms(broyden)= 0.42599E+00
rms(prec ) = 0.44432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4789
2.2790 1.0789 1.0789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -21893.23849433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.91777383
PAW double counting = 17373.83375497 -17229.30782269
entropy T*S EENTRO = 0.02708218
eigenvalues EBANDS = -2333.88693217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.62664438 eV
energy without entropy = -383.65372657 energy(sigma->0) = -383.63567178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5379997E+00 (-0.7992533E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1724375 magnetization
Broyden mixing:
rms(total) = 0.11656E+00 rms(broyden)= 0.11636E+00
rms(prec ) = 0.13678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3414
2.2964 1.1251 0.9721 0.9721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -21974.27956007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09551657
PAW double counting = 19058.10990242 -18913.89193183
entropy T*S EENTRO = 0.02835995
eigenvalues EBANDS = -2256.17892556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08864471 eV
energy without entropy = -383.11700466 energy(sigma->0) = -383.09809803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5113676E-01 (-0.3931568E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1642610 magnetization
Broyden mixing:
rms(total) = 0.79664E-01 rms(broyden)= 0.79480E-01
rms(prec ) = 0.95280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
2.2561 1.3703 1.0290 1.0290 0.6045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -21990.84784113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55368194
PAW double counting = 19118.62753736 -18974.37366757
entropy T*S EENTRO = 0.03128443
eigenvalues EBANDS = -2240.05649680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03750795 eV
energy without entropy = -383.06879237 energy(sigma->0) = -383.04793609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2703520E-01 (-0.3376859E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1605548 magnetization
Broyden mixing:
rms(total) = 0.66913E-01 rms(broyden)= 0.66867E-01
rms(prec ) = 0.81116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
2.2229 1.5578 1.0833 1.0833 0.8915 0.8915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -22003.65435655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81329468
PAW double counting = 19115.92726733 -18971.62444222
entropy T*S EENTRO = 0.04134139
eigenvalues EBANDS = -2227.54157120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01047275 eV
energy without entropy = -383.05181414 energy(sigma->0) = -383.02425321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.9765263E-02 (-0.2221468E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1583442 magnetization
Broyden mixing:
rms(total) = 0.98546E-01 rms(broyden)= 0.98200E-01
rms(prec ) = 0.11313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
2.3661 2.3661 1.1460 1.1460 0.9606 0.5808 0.5808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -22020.10073989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12699540
PAW double counting = 19112.19626895 -18967.84600839
entropy T*S EENTRO = 0.04007233
eigenvalues EBANDS = -2211.44528970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00070748 eV
energy without entropy = -383.04077981 energy(sigma->0) = -383.01406493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1757950E-01 (-0.2342426E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1588276 magnetization
Broyden mixing:
rms(total) = 0.64172E-01 rms(broyden)= 0.63741E-01
rms(prec ) = 0.72741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1830
2.3505 2.3505 1.1698 1.1698 1.0204 0.5678 0.5678 0.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -22034.74202483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37609247
PAW double counting = 19095.26698236 -18950.86559266
entropy T*S EENTRO = 0.04009329
eigenvalues EBANDS = -2197.08667242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98312798 eV
energy without entropy = -383.02322127 energy(sigma->0) = -382.99649241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2965504E-02 (-0.3166553E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1581515 magnetization
Broyden mixing:
rms(total) = 0.28303E-01 rms(broyden)= 0.28122E-01
rms(prec ) = 0.37596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
2.6347 2.6347 1.0782 1.0782 0.9935 0.9935 0.5174 0.5174 0.3492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -22037.02791421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41471772
PAW double counting = 19097.00123947 -18952.59912955
entropy T*S EENTRO = 0.03994756
eigenvalues EBANDS = -2194.83701728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98016248 eV
energy without entropy = -383.02011003 energy(sigma->0) = -382.99347833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.4399721E-02 (-0.2491012E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1562327 magnetization
Broyden mixing:
rms(total) = 0.39135E-01 rms(broyden)= 0.39071E-01
rms(prec ) = 0.45459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2369
3.1609 2.5612 1.0752 1.0752 1.0824 1.0824 0.9959 0.5200 0.5200 0.2959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -22046.24975421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54180292
PAW double counting = 19077.66199205 -18933.24175046
entropy T*S EENTRO = 0.03845343
eigenvalues EBANDS = -2185.76329975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.98456220 eV
energy without entropy = -383.02301563 energy(sigma->0) = -382.99738001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5675174E-02 (-0.1656375E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1544670 magnetization
Broyden mixing:
rms(total) = 0.15331E-01 rms(broyden)= 0.15234E-01
rms(prec ) = 0.20237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2574
3.3035 2.5341 1.3619 1.3619 1.0318 1.0318 1.0081 0.8906 0.5061 0.5061
0.2958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -22055.48023301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65352088
PAW double counting = 19062.27492750 -18917.84344643
entropy T*S EENTRO = 0.03849490
eigenvalues EBANDS = -2176.66149503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99023737 eV
energy without entropy = -383.02873228 energy(sigma->0) = -383.00306901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1170780E-01 (-0.5399874E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1536939 magnetization
Broyden mixing:
rms(total) = 0.12314E-01 rms(broyden)= 0.12236E-01
rms(prec ) = 0.15706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2994
3.6922 2.5149 1.5808 1.5808 1.0704 1.0704 0.9368 0.9368 0.8952 0.5088
0.5088 0.2965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -22061.42957483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69820822
PAW double counting = 19053.76689137 -18909.33736398
entropy T*S EENTRO = 0.03932907
eigenvalues EBANDS = -2170.76742884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.00194517 eV
energy without entropy = -383.04127425 energy(sigma->0) = -383.01505486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1056015E-01 (-0.1416848E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1543140 magnetization
Broyden mixing:
rms(total) = 0.86871E-02 rms(broyden)= 0.86848E-02
rms(prec ) = 0.10814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3922
4.6510 2.3975 2.2090 1.3436 1.3436 1.0168 1.0168 0.9944 0.9944 0.8175
0.5091 0.5091 0.2964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -22066.86105733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72267595
PAW double counting = 19046.23717512 -18901.80465957
entropy T*S EENTRO = 0.03928913
eigenvalues EBANDS = -2165.37392243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01250533 eV
energy without entropy = -383.05179445 energy(sigma->0) = -383.02560170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8366345E-02 (-0.9056517E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1543430 magnetization
Broyden mixing:
rms(total) = 0.11509E-01 rms(broyden)= 0.11497E-01
rms(prec ) = 0.12985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
5.5815 2.4720 2.4720 1.5504 1.5504 1.2896 1.0873 1.0873 0.8974 0.8974
0.8472 0.5082 0.5082 0.2964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -22071.19239554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74820916
PAW double counting = 19044.49349076 -18900.05937677
entropy T*S EENTRO = 0.03986676
eigenvalues EBANDS = -2161.07865986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02087167 eV
energy without entropy = -383.06073843 energy(sigma->0) = -383.03416059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.8650683E-02 (-0.2049691E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1535310 magnetization
Broyden mixing:
rms(total) = 0.56722E-02 rms(broyden)= 0.55832E-02
rms(prec ) = 0.64288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5276
6.2196 2.8170 2.3845 1.6950 1.6950 1.2372 0.9927 0.9927 1.0095 1.0095
0.7744 0.7744 0.5083 0.5083 0.2964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -22073.64017213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75198792
PAW double counting = 19048.78234918 -18904.34859957
entropy T*S EENTRO = 0.03882739
eigenvalues EBANDS = -2158.64190896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02952235 eV
energy without entropy = -383.06834974 energy(sigma->0) = -383.04246482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2836199E-02 (-0.3162607E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1535877 magnetization
Broyden mixing:
rms(total) = 0.47557E-02 rms(broyden)= 0.47537E-02
rms(prec ) = 0.53756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
6.4492 2.8795 2.4642 1.6451 1.6451 1.0130 1.0130 1.1324 1.0462 1.0462
0.8106 0.8106 0.7686 0.5080 0.5080 0.2964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -22074.10928357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74678981
PAW double counting = 19048.87203948 -18904.43743266
entropy T*S EENTRO = 0.03888098
eigenvalues EBANDS = -2158.17134640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03235855 eV
energy without entropy = -383.07123953 energy(sigma->0) = -383.04531888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1172844E-02 (-0.7507351E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1538892 magnetization
Broyden mixing:
rms(total) = 0.38421E-02 rms(broyden)= 0.38415E-02
rms(prec ) = 0.44275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6025
7.1504 3.4164 2.3002 1.9133 1.9133 1.4344 1.1464 1.1464 0.9849 0.9849
1.0278 0.8762 0.8177 0.8177 0.5082 0.5082 0.2964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -22074.27509211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74513203
PAW double counting = 19049.35646869 -18904.92159867
entropy T*S EENTRO = 0.03891666
eigenvalues EBANDS = -2158.00535181
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03353140 eV
energy without entropy = -383.07244806 energy(sigma->0) = -383.04650362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3618014E-02 (-0.3015161E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1538386 magnetization
Broyden mixing:
rms(total) = 0.40063E-02 rms(broyden)= 0.39712E-02
rms(prec ) = 0.44490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5950
7.5708 3.6095 2.2922 1.9663 1.9663 1.3791 0.9785 0.9785 1.1357 1.1357
1.0321 0.8886 0.8886 0.5082 0.5082 0.8393 0.7370 0.2964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -22074.53394843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73732038
PAW double counting = 19051.24308497 -18906.80784403
entropy T*S EENTRO = 0.03940383
eigenvalues EBANDS = -2157.74315994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03714941 eV
energy without entropy = -383.07655324 energy(sigma->0) = -383.05028402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.6640846E-03 (-0.5189791E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1538057 magnetization
Broyden mixing:
rms(total) = 0.14105E-02 rms(broyden)= 0.14064E-02
rms(prec ) = 0.15887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6150
7.7788 3.9659 2.3759 2.3759 1.5511 1.5511 1.0291 1.0291 1.0571 1.0571
1.1146 1.1146 0.9811 0.8575 0.8575 0.5082 0.5082 0.2964 0.6761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -22074.63979353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73665277
PAW double counting = 19051.66507209 -18907.22964355
entropy T*S EENTRO = 0.03919982
eigenvalues EBANDS = -2157.63729491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03781350 eV
energy without entropy = -383.07701332 energy(sigma->0) = -383.05088010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.6841968E-03 (-0.4447297E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1537920 magnetization
Broyden mixing:
rms(total) = 0.63233E-03 rms(broyden)= 0.62627E-03
rms(prec ) = 0.75825E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6594
8.1896 4.4212 2.5417 2.5417 1.7365 1.7365 1.0623 1.0623 1.0626 1.0626
1.1871 1.0582 1.0582 0.8519 0.8519 0.5082 0.5082 0.2964 0.7478 0.7038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -22074.66702294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73529963
PAW double counting = 19051.85390086 -18907.41835552
entropy T*S EENTRO = 0.03914948
eigenvalues EBANDS = -2157.60946303
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03849769 eV
energy without entropy = -383.07764717 energy(sigma->0) = -383.05154752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4305324E-03 (-0.1376669E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1537568 magnetization
Broyden mixing:
rms(total) = 0.56862E-03 rms(broyden)= 0.56745E-03
rms(prec ) = 0.64449E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6788
8.4002 4.7735 2.6396 2.6396 1.6182 1.6182 1.3275 1.3275 1.0766 1.0766
1.0569 1.0569 1.0546 1.0546 0.8619 0.8619 0.5082 0.5082 0.2964 0.8147
0.6827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -22074.67794081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73466026
PAW double counting = 19051.68421157 -18907.24865196
entropy T*S EENTRO = 0.03912638
eigenvalues EBANDS = -2157.59832748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03892822 eV
energy without entropy = -383.07805460 energy(sigma->0) = -383.05197035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2147369E-03 (-0.8519261E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1537427 magnetization
Broyden mixing:
rms(total) = 0.63238E-03 rms(broyden)= 0.63014E-03
rms(prec ) = 0.70939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7046
8.5225 5.2688 2.6797 2.6797 1.7289 1.7289 1.4857 1.4857 1.1049 1.1049
1.0515 1.0515 0.2964 0.5082 0.5082 1.0336 1.0336 0.8738 0.8738 0.9771
0.8145 0.6891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -22074.67979590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73439415
PAW double counting = 19051.11818263 -18906.68267231
entropy T*S EENTRO = 0.03908976
eigenvalues EBANDS = -2157.59633511
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03914296 eV
energy without entropy = -383.07823272 energy(sigma->0) = -383.05217288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9274420E-04 (-0.4986140E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1537348 magnetization
Broyden mixing:
rms(total) = 0.17009E-03 rms(broyden)= 0.16629E-03
rms(prec ) = 0.20117E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7203
8.6641 5.3661 3.0542 2.5993 2.0046 2.0046 1.3719 1.3719 1.0766 1.0766
0.2964 0.5082 0.5082 1.0674 1.0674 1.1451 1.1451 0.8750 0.8750 1.0025
1.0025 0.7711 0.7136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -22074.67742648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73447666
PAW double counting = 19051.10723378 -18906.67179574
entropy T*S EENTRO = 0.03912795
eigenvalues EBANDS = -2157.59884569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03923571 eV
energy without entropy = -383.07836366 energy(sigma->0) = -383.05227836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5844588E-04 (-0.2302737E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1537376 magnetization
Broyden mixing:
rms(total) = 0.21107E-03 rms(broyden)= 0.20988E-03
rms(prec ) = 0.23899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7437
8.7831 5.7837 3.3572 2.4045 2.4045 1.6790 1.6790 1.4288 1.4288 1.0974
1.0974 1.0418 1.0418 0.2964 0.5082 0.5082 1.1077 1.1077 0.8702 0.8702
0.9278 0.9278 0.7936 0.7034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -22074.67787116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73442807
PAW double counting = 19050.91929910 -18906.48386080
entropy T*S EENTRO = 0.03914012
eigenvalues EBANDS = -2157.59842328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03929415 eV
energy without entropy = -383.07843427 energy(sigma->0) = -383.05234086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2696970E-04 (-0.1300891E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1537415 magnetization
Broyden mixing:
rms(total) = 0.77878E-04 rms(broyden)= 0.77290E-04
rms(prec ) = 0.92063E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7537
8.8794 5.9786 3.6415 2.5528 2.5528 1.7531 1.7531 1.2976 1.2976 1.0870
1.0870 1.1231 1.1231 0.2964 0.5082 0.5082 1.1077 1.0589 1.0589 0.9625
0.9625 0.8836 0.8836 0.7846 0.7002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -22074.67643246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73444096
PAW double counting = 19050.95979615 -18906.52437943
entropy T*S EENTRO = 0.03912643
eigenvalues EBANDS = -2157.59986658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03932112 eV
energy without entropy = -383.07844755 energy(sigma->0) = -383.05236326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1515789E-04 (-0.6133875E-07)
number of electron 184.0000032 magnetization
augmentation part 6.1537448 magnetization
Broyden mixing:
rms(total) = 0.63086E-04 rms(broyden)= 0.63038E-04
rms(prec ) = 0.71573E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7839
8.9956 6.1850 4.0941 2.5407 2.5407 1.5057 1.5057 1.6373 1.6373 1.5296
1.1173 1.1173 1.2273 1.2273 1.0585 1.0585 0.2964 0.5082 0.5082 0.8739
0.8739 0.9511 0.9511 0.9503 0.7882 0.7017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -22074.67550453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73444525
PAW double counting = 19050.99485977 -18906.55944264
entropy T*S EENTRO = 0.03912654
eigenvalues EBANDS = -2157.60081450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03933628 eV
energy without entropy = -383.07846282 energy(sigma->0) = -383.05237846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.9073872E-05 (-0.3904281E-07)
number of electron 184.0000032 magnetization
augmentation part 6.1537448 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15741.78628822
-Hartree energ DENC = -22074.67424945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73446950
PAW double counting = 19051.01649586 -18906.58106438
entropy T*S EENTRO = 0.03912442
eigenvalues EBANDS = -2157.60211512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03934535 eV
energy without entropy = -383.07846978 energy(sigma->0) = -383.05238683
--------------------------------------------------------------------------------------------------------
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 -57.6382 2 -57.5509 3 -57.7775 4 -57.7284 5 -57.3896
6 -58.0539 7 -93.1977 8 -93.3949 9 -93.3008 10 -93.0139
11 -92.9680 12 -93.1816 13 -93.6171 14 -93.3378 15 -93.0433
16 -93.2326 17 -79.4922 18 -79.9292 19 -80.4253 20 -80.1281
21 -79.5148 22 -79.9969 23 -80.5199 24 -80.3008 25 -72.1789
26 -72.3602 27 -72.5042 28 -72.1933 29 -72.7083 30 -72.3881
31 -41.7528 32 -41.7041 33 -43.5448 34 -41.3632 35 -41.3066
36 -41.3893 37 -41.7847 38 -41.8993 39 -41.7808 40 -44.7644
41 -44.5494 42 -40.0584 43 -39.9613 44 -40.0196 45 -40.0136
46 -39.9275 47 -40.0029 48 -43.0712 49 -43.0858 50 -43.1977
51 -43.2123 52 -41.8746 53 -41.7769 54 -43.6318 55 -41.5509
56 -41.4310 57 -41.4460 58 -41.8339 59 -41.8903 60 -41.8244
61 -44.8253 62 -44.7346 63 -40.0815 64 -40.0533 65 -40.1175
66 -40.0885 67 -40.1955 68 -40.1957 69 -43.4282 70 -43.3944
71 -43.0965 72 -43.1086
E-fermi : -5.3524 XC(G=0): -1.0291 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0807 2.00000
2 -24.9324 2.00000
3 -24.5186 2.00000
4 -24.4235 2.00000
5 -24.2985 2.00000
6 -24.2232 2.00000
7 -23.7729 2.00000
8 -23.6993 2.00000
9 -20.8961 2.00000
10 -20.6876 2.00000
11 -20.5475 2.00000
12 -20.5032 2.00000
13 -19.8336 2.00000
14 -19.7373 2.00000
15 -17.5315 2.00000
16 -17.3170 2.00000
17 -16.9707 2.00000
18 -16.7397 2.00000
19 -16.4587 2.00000
20 -16.2789 2.00000
21 -13.7621 2.00000
22 -13.7379 2.00000
23 -13.4828 2.00000
24 -13.3179 2.00000
25 -13.0568 2.00000
26 -12.9785 2.00000
27 -12.5506 2.00000
28 -12.4194 2.00000
29 -12.4006 2.00000
30 -12.3433 2.00000
31 -11.8270 2.00000
32 -11.7966 2.00000
33 -11.7726 2.00000
34 -11.6146 2.00000
35 -11.5148 2.00000
36 -11.4793 2.00000
37 -10.7624 2.00000
38 -10.6636 2.00000
39 -10.4040 2.00000
40 -10.3523 2.00000
41 -10.1608 2.00000
42 -10.0783 2.00000
43 -9.9113 2.00000
44 -9.8737 2.00000
45 -9.8312 2.00000
46 -9.8172 2.00000
47 -9.7540 2.00000
48 -9.6818 2.00000
49 -9.5466 2.00000
50 -9.5231 2.00000
51 -9.4483 2.00000
52 -9.3846 2.00000
53 -9.2549 2.00000
54 -9.1990 2.00000
55 -9.1449 2.00000
56 -9.0620 2.00000
57 -8.8717 2.00000
58 -8.8251 2.00000
59 -8.7887 2.00000
60 -8.6716 2.00000
61 -8.6274 2.00000
62 -8.4574 2.00000
63 -8.3606 2.00000
64 -8.2727 2.00000
65 -8.2446 2.00000
66 -8.1705 2.00000
67 -8.0725 2.00000
68 -7.9864 2.00000
69 -7.8630 2.00000
70 -7.7958 2.00000
71 -7.7583 2.00000
72 -7.5764 2.00000
73 -7.5068 2.00000
74 -7.4210 2.00000
75 -7.3480 2.00000
76 -7.2653 2.00000
77 -7.2314 2.00000
78 -7.2076 2.00000
79 -7.0869 2.00000
80 -7.0351 2.00000
81 -6.8859 2.00000
82 -6.8203 2.00000
83 -6.7400 2.00000
84 -6.5028 2.00000
85 -6.3047 2.00000
86 -6.2689 2.00000
87 -6.0632 2.00001
88 -5.9256 2.00039
89 -5.8769 2.00132
90 -5.5797 2.06825
91 -5.5381 2.03215
92 -5.4863 1.89789
93 -0.9699 -0.00000
94 -0.6975 -0.00000
95 -0.6015 -0.00000
96 -0.4753 -0.00000
97 -0.3069 -0.00000
98 -0.2777 -0.00000
99 -0.1143 -0.00000
100 -0.0171 0.00000
101 0.0389 0.00000
102 0.1669 0.00000
103 0.2022 0.00000
104 0.2366 0.00000
105 0.2874 0.00000
106 0.3384 0.00000
107 0.4021 0.00000
108 0.4204 0.00000
109 0.4869 0.00000
110 0.5256 0.00000
111 0.5327 0.00000
112 0.5692 0.00000
113 0.6264 0.00000
114 0.6709 0.00000
115 0.7038 0.00000
116 0.7253 0.00000
117 0.7474 0.00000
118 0.7784 0.00000
119 0.8155 0.00000
120 0.8552 0.00000
121 0.8701 0.00000
122 0.8867 0.00000
123 0.9053 0.00000
124 0.9348 0.00000
125 0.9786 0.00000
126 1.0280 0.00000
127 1.0537 0.00000
128 1.0730 0.00000
129 1.0896 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
10.183 13.541 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.541 18.006 0.000 -0.004 -0.002 -0.002 0.014 0.006
0.000 0.000 -4.319 -0.002 0.003 8.451 0.004 -0.005
-0.003 -0.004 -0.002 -4.315 -0.001 0.004 8.443 0.002
-0.001 -0.002 0.003 -0.001 -4.315 -0.005 0.002 8.443
-0.001 -0.002 8.451 0.004 -0.005 -18.672 -0.008 0.009
0.011 0.014 0.004 8.443 0.002 -0.008 -18.656 -0.004
0.004 0.006 -0.005 0.002 8.443 0.009 -0.004 -18.657
total augmentation occupancy for first ion, spin component: 1
7.289 -3.093 0.031 -0.196 -0.117 0.005 -0.031 -0.018
-3.093 1.339 -0.023 0.159 0.086 -0.003 0.017 0.010
0.031 -0.023 1.594 -0.006 0.003 0.138 0.004 -0.006
-0.196 0.159 -0.006 1.603 -0.006 0.004 0.129 0.002
-0.117 0.086 0.003 -0.006 1.600 -0.006 0.002 0.129
0.005 -0.003 0.138 0.004 -0.006 0.012 0.001 -0.001
-0.031 0.017 0.004 0.129 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.129 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3074.66958 5828.61974 6838.48453 1249.47409 1101.90146 -1019.75133
Hartree 5129.79865 7861.47088 9083.39619 1026.20146 937.03833 -972.82175
E(xc) -724.58384 -724.08356 -724.71410 0.59861 0.40390 0.03510
Local -10184.14976-15653.76937-17926.54155 -2232.73977 -2024.55808 2005.16035
n-local -63.64113 -63.98805 -65.85851 0.99362 0.54787 0.75159
augment 10.01039 9.35259 11.78383 -2.21863 -0.59502 -0.50745
Kinetic 2736.96343 2722.52407 2759.99822 -45.31804 -15.08771 -12.20370
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.1699275 -7.1109569 -10.6886493 -3.0086473 -0.3492647 0.6628067
in kB -1.4544081 -1.2658904 -1.9027902 -0.5355985 -0.0621760 0.1179927
external PRESSURE = -1.5410296 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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0.546E+02 0.695E+02 -.799E+02 -.515E+02 -.700E+02 0.793E+02 -.312E+01 0.274E+00 0.374E+00 -.502E-04 -.377E-04 0.694E-04
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0.135E+03 0.647E+02 -.550E+02 -.135E+03 -.663E+02 0.557E+02 -.266E+00 0.158E+01 -.630E+00 0.133E-03 -.540E-04 -.160E-03
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0.405E+02 0.567E+02 -.518E+01 -.426E+02 -.590E+02 0.581E+01 0.205E+01 0.225E+01 -.630E+00 0.407E-04 0.389E-04 -.253E-04
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0.846E+02 0.137E+01 0.622E+02 -.906E+02 0.416E-01 -.659E+02 0.602E+01 -.141E+01 0.363E+01 0.809E-04 -.115E-04 0.491E-04
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0.298E+02 -.745E+01 0.339E+02 -.324E+02 0.105E+02 -.377E+02 0.274E+01 -.321E+01 0.371E+01 -.171E-04 0.911E-06 0.413E-05
0.812E+01 -.915E+01 -.767E+02 -.848E+01 0.116E+02 0.817E+02 0.411E+00 -.251E+01 -.480E+01 -.153E-04 -.914E-05 0.305E-04
0.425E+02 0.657E+02 -.199E+02 -.451E+02 -.706E+02 0.202E+02 0.282E+01 0.461E+01 -.100E+00 -.101E-04 -.106E-04 0.238E-04
0.364E+02 0.778E+02 0.169E+02 -.378E+02 -.830E+02 -.172E+02 0.142E+01 0.518E+01 0.337E+00 0.311E-05 0.286E-04 0.203E-04
0.351E+02 -.599E+01 0.695E+02 -.366E+02 0.832E+01 -.740E+02 0.142E+01 -.233E+01 0.460E+01 -.574E-05 0.204E-04 0.140E-04
0.564E+02 0.619E+01 -.217E+02 -.595E+02 -.398E+01 0.256E+02 0.304E+01 -.221E+01 -.386E+01 -.141E-05 0.113E-04 0.136E-04
-.228E+02 0.128E+03 -.134E+02 0.236E+02 -.136E+03 0.133E+02 -.776E+00 0.825E+01 0.857E-01 -.130E-04 0.252E-04 0.282E-04
0.151E+02 0.311E+02 0.111E+03 -.183E+02 -.319E+02 -.119E+03 0.318E+01 0.825E+00 0.763E+01 -.215E-04 0.123E-04 -.210E-05
-.586E+02 0.208E+02 -.401E+02 0.600E+02 -.220E+02 0.425E+02 -.137E+01 0.124E+01 -.248E+01 -.722E-05 -.256E-04 -.566E-06
-.711E+02 0.129E+01 0.335E+02 0.730E+02 -.131E+01 -.359E+02 -.197E+01 0.117E-01 0.235E+01 -.497E-05 -.115E-05 -.260E-05
0.111E+02 -.527E+02 -.265E+02 -.128E+02 0.553E+02 0.268E+02 0.168E+01 -.255E+01 -.273E+00 -.429E-04 0.384E-05 -.148E-04
0.143E+00 0.129E+02 -.526E+02 -.119E+01 -.151E+02 0.546E+02 0.103E+01 0.220E+01 -.195E+01 -.400E-04 -.210E-04 -.129E-05
0.254E+02 -.381E+02 0.161E+01 -.283E+02 0.381E+02 -.138E+01 0.298E+01 0.617E-02 -.240E+00 -.190E-04 0.107E-04 -.830E-05
-.229E+02 -.655E+02 0.720E+00 0.239E+02 0.683E+02 -.189E+00 -.102E+01 -.285E+01 -.546E+00 -.239E-04 -.346E-05 -.131E-04
0.179E+02 0.313E+02 0.668E+02 -.215E+02 -.367E+02 -.701E+02 0.354E+01 0.540E+01 0.326E+01 -.850E-05 0.203E-04 0.170E-05
-.902E+02 -.258E+02 0.536E+02 0.969E+02 0.264E+02 -.563E+02 -.671E+01 -.595E+00 0.264E+01 -.379E-04 -.587E-06 0.860E-05
-.792E+02 0.412E+02 -.379E+02 0.836E+02 -.463E+02 0.399E+02 -.447E+01 0.521E+01 -.198E+01 0.121E-04 -.501E-04 -.660E-05
-.679E+02 -.731E+02 0.137E+02 0.714E+02 0.785E+02 -.165E+02 -.354E+01 -.553E+01 0.278E+01 0.928E-06 0.226E-04 -.388E-04
-----------------------------------------------------------------------------------------------
-.416E+02 0.199E+02 0.933E+02 -.185E-12 0.853E-13 -.476E-12 0.416E+02 -.200E+02 -.933E+02 -.539E-03 -.498E-03 0.314E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86526 10.51441 6.35341 -0.017635 0.060967 -0.004964
11.24931 8.33283 8.54957 0.005470 -0.003436 -0.001247
13.95443 10.28775 6.17407 -0.313769 0.308663 0.130647
17.38975 7.14115 4.62347 0.072136 -0.025023 -0.022032
15.53241 7.88717 6.96495 -0.003900 -0.137257 -0.277729
15.08230 5.14785 4.00192 0.000732 0.002863 0.000943
10.29896 9.85146 8.01930 -0.022165 0.009093 0.021566
12.48953 11.40775 6.27852 0.158211 0.029477 -0.106261
7.14178 9.52357 8.35866 0.006043 -0.026525 0.000979
5.47233 7.86333 10.20852 0.000332 0.007536 -0.005099
7.02138 6.54891 7.87041 -0.009641 0.009114 -0.007171
17.28322 7.78779 6.38496 -0.111084 -0.157399 0.186065
16.90942 5.36000 4.35625 0.000886 -0.029778 -0.010818
19.23207 10.20673 6.88428 0.071786 0.009020 0.061304
18.96323 12.38431 8.94563 0.110412 0.052272 0.092774
18.05259 12.90440 6.10401 0.008079 -0.001497 0.147945
10.39820 11.05649 9.14765 -0.006427 -0.006492 0.003423
8.71254 9.40968 7.89966 -0.004659 -0.003023 0.003606
12.56906 12.25114 7.72715 -0.113062 0.136338 -0.016357
12.51652 12.40501 4.95140 -0.160971 0.246071 -0.052727
18.14234 6.82001 7.40613 0.374424 -0.077513 -0.024297
17.91777 9.31062 6.45428 0.020465 -0.012930 0.000690
17.36819 4.58676 5.76987 0.000824 -0.001596 -0.007883
17.80041 4.62166 3.15747 0.003067 0.004039 -0.009966
6.55337 7.94932 8.83053 -0.000123 0.003556 -0.003750
7.05803 6.79553 6.16608 -0.002411 -0.005286 -0.000670
4.04620 8.82929 10.10116 0.003016 -0.002503 0.001632
18.76936 11.82851 7.29291 -0.076796 0.022457 -0.179079
18.38600 12.51846 4.45996 -0.001626 -0.004271 0.009756
20.54866 12.78162 9.49282 0.019363 0.003033 -0.009101
10.85942 9.70557 5.60256 0.025596 0.040652 -0.002606
10.11756 11.25332 6.02273 -0.167072 0.006631 -0.025048
11.11095 11.70027 8.95187 0.002354 0.004721 0.007322
11.14927 7.51234 7.82272 0.000150 -0.001422 0.000389
10.86941 7.97119 9.51728 -0.001209 0.005201 -0.004508
12.32072 8.55188 8.67433 0.000444 -0.001928 -0.002893
14.93469 10.77137 6.18891 0.142572 0.275454 -0.029187
13.91518 9.64381 5.29236 -0.139055 -0.043731 -0.247414
13.93276 9.64237 7.05172 -0.168566 0.010822 0.150327
13.33391 12.83087 7.86986 -0.003350 0.025909 0.017931
13.38654 12.55083 4.54563 -0.065746 0.023998 0.018909
6.96957 10.43733 9.52842 0.001730 0.001386 -0.001979
6.37753 10.05562 7.19291 0.000025 0.002114 -0.005479
5.08621 6.42962 10.33055 0.000868 -0.007414 0.005850
6.16377 8.35064 11.43656 0.002620 0.004760 0.002112
8.39899 6.11609 8.24446 0.004744 -0.003345 -0.001195
6.02718 5.48164 8.17558 -0.003641 -0.005583 0.001472
7.85063 7.27735 5.74799 -0.004076 -0.000967 0.001473
6.20339 7.01079 5.65716 0.003431 0.000098 0.003166
4.04125 9.78161 10.45683 0.000600 -0.003795 -0.003316
3.36664 8.71079 9.35383 0.004821 0.000277 0.005753
16.80549 7.77714 3.93579 0.008516 0.013127 0.048601
18.44781 7.24451 4.32909 0.049497 -0.015888 -0.075019
18.06027 5.88203 7.14014 0.071965 -0.120015 0.043159
15.00874 8.50396 6.23997 0.085725 -0.156343 -0.078630
15.44590 8.39444 7.93269 0.045401 -0.099344 0.148085
14.97460 6.94418 6.98334 0.215348 -0.279607 0.195855
14.80240 4.08558 3.93255 0.008718 -0.000753 0.002577
14.80424 5.63043 3.05115 -0.003528 -0.001743 0.004315
14.46984 5.60474 4.79387 0.002890 -0.001988 0.003230
17.44871 3.61966 5.73656 0.006118 0.012646 -0.000203
17.40419 4.53960 2.27677 0.000468 -0.000108 -0.000666
19.89596 9.63416 8.09544 -0.023408 -0.001747 -0.032755
20.18640 10.20197 5.73512 -0.028170 -0.006398 0.004672
18.13913 13.62594 9.04484 -0.011694 0.005034 -0.015643
18.47399 11.32568 9.87031 -0.014869 -0.026221 0.010109
16.55898 12.88724 6.21935 0.007925 -0.002291 -0.007300
18.56148 14.28226 6.37628 -0.009202 -0.027627 -0.015689
17.89600 11.75082 4.01006 -0.048084 -0.045963 -0.039462
19.33267 12.59028 4.09728 0.062935 0.012446 -0.020769
21.19013 12.03555 9.75887 -0.043327 0.059494 -0.024481
21.05788 13.56353 9.08254 -0.031438 -0.060515 0.036753
-----------------------------------------------------------------------------------
total drift: 0.014300 -0.030623 -0.016837
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0393453529 eV
energy without entropy= -383.0784697766 energy(sigma->0) = -383.05238683
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.497 0.013 2.181
2 0.672 1.505 0.017 2.194
3 0.678 1.528 0.018 2.224
4 0.672 1.494 0.013 2.179
5 0.676 1.528 0.018 2.222
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.335 1.960
8 0.674 0.973 0.326 1.973
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.669 0.970 0.342 1.982
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.272 1.911
15 0.678 0.983 0.238 1.899
16 0.679 0.977 0.238 1.894
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.950 0.010 4.203
20 1.245 2.944 0.011 4.200
21 1.246 2.950 0.011 4.206
22 1.236 2.972 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.237 0.014 3.215
30 0.963 2.234 0.014 3.211
31 0.159 0.002 0.000 0.161
32 0.159 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.165
38 0.164 0.002 0.000 0.166
39 0.164 0.002 0.000 0.167
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.150 0.006 0.000 0.156
55 0.166 0.003 0.000 0.169
56 0.162 0.002 0.000 0.165
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 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 0.164
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.13 55.85 3.05 92.03
total amount of memory used by VASP MPI-rank0 1508451. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 312.956
User time (sec): 308.041
System time (sec): 4.915
Elapsed time (sec): 313.035
Maximum memory used (kb): 2890236.
Average memory used (kb): N/A
Minor page faults: 247776
Major page faults: 0
Voluntary context switches: 3586