./iterations/neb0_image01_iter24_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
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 01:56:40
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 0.358 0.547 0.414- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.354 0.435 0.559- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.451 0.477 0.395- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.633 0.646 0.349- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.601 0.552 0.501- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.645 0.752 0.503- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.335 0.520 0.525- 18 1.66 17 1.66 2 1.87 1 1.88
8 0.420 0.557 0.410- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.523 0.559- 43 1.49 42 1.49 18 1.63 25 1.75
10 0.187 0.436 0.701- 45 1.49 44 1.49 27 1.73 25 1.76
11 0.210 0.377 0.518- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.590 0.583 0.386- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.627 0.734 0.386- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.584 0.459 0.246- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.553 0.324 0.313- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.651 0.355 0.315- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.348 0.577 0.601- 33 0.98 7 1.66
18 0.280 0.519 0.518- 9 1.63 7 1.66
19 0.433 0.592 0.509- 40 0.97 8 1.68
20 0.433 0.609 0.327- 41 0.98 8 1.66
21 0.539 0.619 0.381- 54 0.99 12 1.67
22 0.590 0.519 0.319- 12 1.64 14 1.64
23 0.572 0.749 0.374- 61 0.97 13 1.68
24 0.655 0.784 0.316- 62 0.97 13 1.66
25 0.210 0.445 0.593- 9 1.75 10 1.76 11 1.76
26 0.204 0.398 0.408- 48 1.02 49 1.02 11 1.72
27 0.137 0.476 0.721- 50 1.02 51 1.02 10 1.73
28 0.596 0.381 0.289- 14 1.73 15 1.76 16 1.76
29 0.692 0.401 0.263- 69 1.02 70 1.02 16 1.72
30 0.529 0.281 0.226- 71 1.02 72 1.02 15 1.72
31 0.348 0.511 0.362- 1 1.10
32 0.343 0.595 0.397- 1 1.10
33 0.378 0.595 0.591- 17 0.98
34 0.345 0.396 0.510- 2 1.10
35 0.338 0.421 0.623- 2 1.10
36 0.390 0.434 0.569- 2 1.10
37 0.487 0.487 0.392- 3 1.10
38 0.441 0.453 0.332- 3 1.10
39 0.445 0.442 0.450- 3 1.10
40 0.463 0.607 0.515- 19 0.97
41 0.465 0.612 0.315- 20 0.98
42 0.228 0.567 0.639- 9 1.49
43 0.201 0.551 0.487- 9 1.49
44 0.181 0.363 0.715- 10 1.49
45 0.219 0.466 0.767- 10 1.49
46 0.254 0.340 0.524- 11 1.49
47 0.173 0.332 0.545- 11 1.49
48 0.231 0.413 0.372- 26 1.02
49 0.176 0.422 0.386- 26 1.02
50 0.136 0.525 0.736- 27 1.02
51 0.109 0.462 0.687- 27 1.02
52 0.666 0.628 0.368- 4 1.10
53 0.632 0.647 0.275- 4 1.10
54 0.541 0.668 0.376- 21 0.99
55 0.633 0.525 0.504- 5 1.10
56 0.575 0.516 0.522- 5 1.10
57 0.602 0.592 0.551- 5 1.10
58 0.640 0.804 0.521- 6 1.10
59 0.681 0.740 0.512- 6 1.10
60 0.626 0.721 0.550- 6 1.10
61 0.562 0.795 0.371- 23 0.97
62 0.673 0.820 0.341- 24 0.97
63 0.536 0.457 0.218- 14 1.49
64 0.613 0.475 0.169- 14 1.49
65 0.573 0.273 0.374- 15 1.49
66 0.516 0.362 0.356- 15 1.49
67 0.660 0.361 0.412- 16 1.49
68 0.655 0.284 0.286- 16 1.49
69 0.705 0.442 0.294- 29 1.02
70 0.695 0.404 0.196- 29 1.02
71 0.507 0.304 0.185- 30 1.02
72 0.546 0.246 0.192- 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)
0.358167570 0.546641650 0.413961210
0.353691370 0.434803300 0.559459930
0.451027160 0.477211940 0.395066360
0.632685920 0.645990550 0.348978020
0.600619280 0.551589390 0.501294490
0.645221310 0.751508910 0.502660320
0.334769320 0.520108640 0.524767110
0.419853070 0.557453290 0.409674400
0.229384650 0.522771470 0.558950170
0.187292360 0.436467620 0.700576320
0.210288970 0.377048270 0.518053850
0.589560050 0.583468590 0.386338760
0.627035740 0.734473090 0.385501740
0.584026890 0.458635500 0.246236950
0.552994840 0.324313320 0.312859010
0.651153350 0.355236220 0.314527280
0.347931030 0.576846040 0.600706000
0.279721750 0.518568400 0.517631680
0.432761600 0.592167180 0.508701850
0.432979020 0.608889510 0.326746830
0.539231530 0.618905900 0.380649250
0.590384560 0.518985110 0.319346460
0.572206360 0.749300530 0.373968470
0.654811710 0.783826170 0.315596050
0.209756350 0.444731770 0.593107350
0.204236360 0.398179360 0.407614260
0.136887680 0.475526130 0.720755900
0.596458170 0.380509260 0.289195050
0.692125770 0.401395860 0.263442880
0.528975560 0.281127690 0.225835520
0.348117520 0.510847340 0.361722710
0.342509730 0.594972770 0.397000030
0.377870080 0.595171880 0.591193820
0.344993920 0.396216030 0.510073230
0.337962180 0.420950470 0.623155720
0.390052380 0.433573060 0.569433240
0.487123860 0.486700850 0.392033990
0.441458610 0.452890940 0.332106010
0.444850760 0.441689460 0.449596330
0.463470010 0.607166710 0.514906980
0.464978910 0.612042800 0.315377600
0.227731000 0.567035170 0.639194860
0.200520130 0.550957900 0.487265030
0.180621240 0.363351060 0.714873190
0.218859850 0.465602660 0.766647660
0.253573240 0.340442500 0.523886530
0.172706340 0.332413850 0.544706490
0.231218300 0.412850950 0.371612490
0.176246890 0.421613360 0.385509950
0.136093010 0.525097160 0.735768110
0.108857780 0.461701880 0.687318260
0.666077960 0.627613430 0.367685530
0.631910130 0.646791720 0.275342060
0.541341220 0.667951250 0.375909230
0.632724780 0.525006640 0.504083230
0.574500160 0.516064090 0.521609800
0.601501280 0.592146380 0.550842820
0.639961340 0.804293190 0.520829240
0.680817120 0.740098290 0.512020740
0.626222020 0.720947750 0.550392960
0.561800940 0.795174350 0.371049500
0.672739640 0.819508300 0.340645200
0.536331590 0.456641770 0.217563960
0.613186760 0.474699880 0.168695660
0.572830140 0.273422790 0.373954980
0.516089010 0.362020190 0.356105450
0.660328610 0.361314890 0.412099430
0.654883220 0.283775690 0.286465540
0.705380770 0.442208870 0.293717010
0.695080850 0.404346970 0.196127840
0.506755800 0.304335980 0.184922550
0.546403910 0.245604350 0.191903250
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)
0.35816757 0.54664165 0.41396121
0.35369137 0.43480330 0.55945993
0.45102716 0.47721194 0.39506636
0.63268592 0.64599055 0.34897802
0.60061928 0.55158939 0.50129449
0.64522131 0.75150891 0.50266032
0.33476932 0.52010864 0.52476711
0.41985307 0.55745329 0.40967440
0.22938465 0.52277147 0.55895017
0.18729236 0.43646762 0.70057632
0.21028897 0.37704827 0.51805385
0.58956005 0.58346859 0.38633876
0.62703574 0.73447309 0.38550174
0.58402689 0.45863550 0.24623695
0.55299484 0.32431332 0.31285901
0.65115335 0.35523622 0.31452728
0.34793103 0.57684604 0.60070600
0.27972175 0.51856840 0.51763168
0.43276160 0.59216718 0.50870185
0.43297902 0.60888951 0.32674683
0.53923153 0.61890590 0.38064925
0.59038456 0.51898511 0.31934646
0.57220636 0.74930053 0.37396847
0.65481171 0.78382617 0.31559605
0.20975635 0.44473177 0.59310735
0.20423636 0.39817936 0.40761426
0.13688768 0.47552613 0.72075590
0.59645817 0.38050926 0.28919505
0.69212577 0.40139586 0.26344288
0.52897556 0.28112769 0.22583552
0.34811752 0.51084734 0.36172271
0.34250973 0.59497277 0.39700003
0.37787008 0.59517188 0.59119382
0.34499392 0.39621603 0.51007323
0.33796218 0.42095047 0.62315572
0.39005238 0.43357306 0.56943324
0.48712386 0.48670085 0.39203399
0.44145861 0.45289094 0.33210601
0.44485076 0.44168946 0.44959633
0.46347001 0.60716671 0.51490698
0.46497891 0.61204280 0.31537760
0.22773100 0.56703517 0.63919486
0.20052013 0.55095790 0.48726503
0.18062124 0.36335106 0.71487319
0.21885985 0.46560266 0.76664766
0.25357324 0.34044250 0.52388653
0.17270634 0.33241385 0.54470649
0.23121830 0.41285095 0.37161249
0.17624689 0.42161336 0.38550995
0.13609301 0.52509716 0.73576811
0.10885778 0.46170188 0.68731826
0.66607796 0.62761343 0.36768553
0.63191013 0.64679172 0.27534206
0.54134122 0.66795125 0.37590923
0.63272478 0.52500664 0.50408323
0.57450016 0.51606409 0.52160980
0.60150128 0.59214638 0.55084282
0.63996134 0.80429319 0.52082924
0.68081712 0.74009829 0.51202074
0.62622202 0.72094775 0.55039296
0.56180094 0.79517435 0.37104950
0.67273964 0.81950830 0.34064520
0.53633159 0.45664177 0.21756396
0.61318676 0.47469988 0.16869566
0.57283014 0.27342279 0.37395498
0.51608901 0.36202019 0.35610545
0.66032861 0.36131489 0.41209943
0.65488322 0.28377569 0.28646554
0.70538077 0.44220887 0.29371701
0.69508085 0.40434697 0.19612784
0.50675580 0.30433598 0.18492255
0.54640391 0.24560435 0.19190325
position of ions in cartesian coordinates (Angst):
10.74502710 10.93283300 6.20941815
10.61074110 8.69606600 8.39189895
13.53081480 9.54423880 5.92599540
18.98057760 12.91981100 5.23467030
18.01857840 11.03178780 7.51941735
19.35663930 15.03017820 7.53990480
10.04307960 10.40217280 7.87150665
12.59559210 11.14906580 6.14511600
6.88153950 10.45542940 8.38425255
5.61877080 8.72935240 10.50864480
6.30866910 7.54096540 7.77080775
17.68680150 11.66937180 5.79508140
18.81107220 14.68946180 5.78252610
17.52080670 9.17271000 3.69355425
16.58984520 6.48626640 4.69288515
19.53460050 7.10472440 4.71790920
10.43793090 11.53692080 9.01059000
8.39165250 10.37136800 7.76447520
12.98284800 11.84334360 7.63052775
12.98937060 12.17779020 4.90120245
16.17694590 12.37811800 5.70973875
17.71153680 10.37970220 4.79019690
17.16619080 14.98601060 5.60952705
19.64435130 15.67652340 4.73394075
6.29269050 8.89463540 8.89661025
6.12709080 7.96358720 6.11421390
4.10663040 9.51052260 10.81133850
17.89374510 7.61018520 4.33792575
20.76377310 8.02791720 3.95164320
15.86926680 5.62255380 3.38753280
10.44352560 10.21694680 5.42584065
10.27529190 11.89945540 5.95500045
11.33610240 11.90343760 8.86790730
10.34981760 7.92432060 7.65109845
10.13886540 8.41900940 9.34733580
11.70157140 8.67146120 8.54149860
14.61371580 9.73401700 5.88050985
13.24375830 9.05781880 4.98159015
13.34552280 8.83378920 6.74394495
13.90410030 12.14333420 7.72360470
13.94936730 12.24085600 4.73066400
6.83193000 11.34070340 9.58792290
6.01560390 11.01915800 7.30897545
5.41863720 7.26702120 10.72309785
6.56579550 9.31205320 11.49971490
7.60719720 6.80885000 7.85829795
5.18119020 6.64827700 8.17059735
6.93654900 8.25701900 5.57418735
5.28740670 8.43226720 5.78264925
4.08279030 10.50194320 11.03652165
3.26573340 9.23403760 10.30977390
19.98233880 12.55226860 5.51528295
18.95730390 12.93583440 4.13013090
16.24023660 13.35902500 5.63863845
18.98174340 10.50013280 7.56124845
17.23500480 10.32128180 7.82414700
18.04503840 11.84292760 8.26264230
19.19884020 16.08586380 7.81243860
20.42451360 14.80196580 7.68031110
18.78666060 14.41895500 8.25589440
16.85402820 15.90348700 5.56574250
20.18218920 16.39016600 5.10967800
16.08994770 9.13283540 3.26345940
18.39560280 9.49399760 2.53043490
17.18490420 5.46845580 5.60932470
15.48267030 7.24040380 5.34158175
19.80985830 7.22629780 6.18149145
19.64649660 5.67551380 4.29698310
21.16142310 8.84417740 4.40575515
20.85242550 8.08693940 2.94191760
15.20267400 6.08671960 2.77383825
16.39211730 4.91208700 2.87854875
--------------------------------------------------------------------------------------------------------
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 1508476. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7998. 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 2401
Maximum index for augmentation-charges 4245 (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) : 0.1509442E+04 (-0.4351426E+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 = 15401.41706755
-Hartree energ DENC = -20919.97345903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78180325
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00191430
eigenvalues EBANDS = -1041.63160593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.44184372 eV
energy without entropy = 1509.44375802 energy(sigma->0) = 1509.44248182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1256530E+04 (-0.1178766E+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 = 15401.41706755
-Hartree energ DENC = -20919.97345903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78180325
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03982242
eigenvalues EBANDS = -2298.20298195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.91220443 eV
energy without entropy = 252.87238201 energy(sigma->0) = 252.89893029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6080638E+03 (-0.6042213E+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 = 15401.41706755
-Hartree energ DENC = -20919.97345903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78180325
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01882544
eigenvalues EBANDS = -2906.24578257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.15159318 eV
energy without entropy = -355.17041861 energy(sigma->0) = -355.15786832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7810755E+02 (-0.7778225E+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 = 15401.41706755
-Hartree energ DENC = -20919.97345903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78180325
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03370918
eigenvalues EBANDS = -2984.36821317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.25914004 eV
energy without entropy = -433.29284921 energy(sigma->0) = -433.27037643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1840853E+01 (-0.1837830E+01)
number of electron 184.0000009 magnetization
augmentation part 8.2887759 magnetization
Broyden mixing:
rms(total) = 0.42609E+01 rms(broyden)= 0.42583E+01
rms(prec ) = 0.44205E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -20919.97345903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78180325
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03414732
eigenvalues EBANDS = -2986.20950381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09999254 eV
energy without entropy = -435.13413986 energy(sigma->0) = -435.11137498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4590200E+02 (-0.1491402E+02)
number of electron 184.0000009 magnetization
augmentation part 6.4033000 magnetization
Broyden mixing:
rms(total) = 0.20818E+01 rms(broyden)= 0.20810E+01
rms(prec ) = 0.21194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21346.29354878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.10773494
PAW double counting = 10127.41806851 -9981.92537976
entropy T*S EENTRO = 0.04159764
eigenvalues EBANDS = -2534.20523472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.19798902 eV
energy without entropy = -389.23958666 energy(sigma->0) = -389.21185490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3457953E+01 (-0.1249638E+01)
number of electron 184.0000009 magnetization
augmentation part 6.1084614 magnetization
Broyden mixing:
rms(total) = 0.10371E+01 rms(broyden)= 0.10369E+01
rms(prec ) = 0.10617E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
1.2900 1.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21486.17605501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31095490
PAW double counting = 15045.76300167 -14901.00050382
entropy T*S EENTRO = 0.04550951
eigenvalues EBANDS = -2398.34171644
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.74003602 eV
energy without entropy = -385.78554554 energy(sigma->0) = -385.75520586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1425810E+01 (-0.1907501E+00)
number of electron 184.0000009 magnetization
augmentation part 6.2036730 magnetization
Broyden mixing:
rms(total) = 0.42387E+00 rms(broyden)= 0.42380E+00
rms(prec ) = 0.44315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4833
2.2894 1.0803 1.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21557.77261417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.28274386
PAW double counting = 17258.36026615 -17113.81751701
entropy T*S EENTRO = 0.04900440
eigenvalues EBANDS = -2329.07488270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.31422632 eV
energy without entropy = -384.36323072 energy(sigma->0) = -384.33056112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5296696E+00 (-0.1520025E+00)
number of electron 184.0000009 magnetization
augmentation part 6.1743708 magnetization
Broyden mixing:
rms(total) = 0.10494E+00 rms(broyden)= 0.10480E+00
rms(prec ) = 0.12364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3297
2.3187 1.0197 1.0197 0.9608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21639.47699762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.51790525
PAW double counting = 18936.51526658 -18792.27872367
entropy T*S EENTRO = 0.01532623
eigenvalues EBANDS = -2250.73610663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.78455671 eV
energy without entropy = -383.79988294 energy(sigma->0) = -383.78966545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5546560E-01 (-0.1045385E-01)
number of electron 184.0000009 magnetization
augmentation part 6.1646257 magnetization
Broyden mixing:
rms(total) = 0.78702E-01 rms(broyden)= 0.78668E-01
rms(prec ) = 0.95216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3208
2.2688 1.3172 0.9121 1.0530 1.0530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21656.75527840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99394793
PAW double counting = 19006.34852608 -18862.08102905
entropy T*S EENTRO = 0.02104154
eigenvalues EBANDS = -2233.91507236
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72909111 eV
energy without entropy = -383.75013265 energy(sigma->0) = -383.73610496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3692899E-01 (-0.8134521E-02)
number of electron 184.0000009 magnetization
augmentation part 6.1651319 magnetization
Broyden mixing:
rms(total) = 0.49346E-01 rms(broyden)= 0.49308E-01
rms(prec ) = 0.64677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3182
2.0186 2.0186 1.0984 1.0984 0.8378 0.8378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21672.72265503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25472698
PAW double counting = 18994.52500580 -18850.18768007
entropy T*S EENTRO = 0.03315778
eigenvalues EBANDS = -2218.25349073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69216213 eV
energy without entropy = -383.72531990 energy(sigma->0) = -383.70321472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.1910640E-01 (-0.2420941E-02)
number of electron 184.0000009 magnetization
augmentation part 6.1627706 magnetization
Broyden mixing:
rms(total) = 0.37868E-01 rms(broyden)= 0.37836E-01
rms(prec ) = 0.51189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3679
2.3366 2.3366 1.1534 1.1534 0.9486 0.8233 0.8233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21688.42139634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54065172
PAW double counting = 18987.41528843 -18843.03623145
entropy T*S EENTRO = 0.03870855
eigenvalues EBANDS = -2202.86884979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67305573 eV
energy without entropy = -383.71176428 energy(sigma->0) = -383.68595858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.4506542E-02 (-0.7198439E-02)
number of electron 184.0000009 magnetization
augmentation part 6.1605473 magnetization
Broyden mixing:
rms(total) = 0.74765E-01 rms(broyden)= 0.74603E-01
rms(prec ) = 0.84453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2311
2.3459 2.3459 1.0846 1.0846 0.9234 0.9234 0.6829 0.4577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21703.24215799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76674991
PAW double counting = 18976.73247659 -18832.32139347
entropy T*S EENTRO = 0.03876040
eigenvalues EBANDS = -2188.30175778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66854919 eV
energy without entropy = -383.70730959 energy(sigma->0) = -383.68146932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4770926E-02 (-0.8588863E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1597051 magnetization
Broyden mixing:
rms(total) = 0.25440E-01 rms(broyden)= 0.25024E-01
rms(prec ) = 0.35612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
2.5893 2.5893 1.1486 1.1486 0.9289 0.9289 0.9514 0.6384 0.3604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21705.32863065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80254185
PAW double counting = 18973.07970705 -18828.66683498
entropy T*S EENTRO = 0.04082218
eigenvalues EBANDS = -2186.25015685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66377826 eV
energy without entropy = -383.70460044 energy(sigma->0) = -383.67738566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4203328E-02 (-0.1883586E-02)
number of electron 184.0000009 magnetization
augmentation part 6.1581608 magnetization
Broyden mixing:
rms(total) = 0.31989E-01 rms(broyden)= 0.31893E-01
rms(prec ) = 0.38045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
3.1099 2.5734 1.2033 1.2033 1.0397 1.0397 0.9831 0.6461 0.6461 0.2920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21717.75524394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96857187
PAW double counting = 18960.36441079 -18815.93280989
entropy T*S EENTRO = 0.03805688
eigenvalues EBANDS = -2174.00974043
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.66798159 eV
energy without entropy = -383.70603847 energy(sigma->0) = -383.68066721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4256921E-02 (-0.1235586E-02)
number of electron 184.0000009 magnetization
augmentation part 6.1570090 magnetization
Broyden mixing:
rms(total) = 0.27713E-01 rms(broyden)= 0.27677E-01
rms(prec ) = 0.32653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2539
3.4289 2.5150 1.0372 1.0372 1.2052 1.2052 1.1180 0.7635 0.7635 0.3596
0.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21726.03846153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06393442
PAW double counting = 18949.49192893 -18805.05020059
entropy T*S EENTRO = 0.03894635
eigenvalues EBANDS = -2165.83715925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67223851 eV
energy without entropy = -383.71118486 energy(sigma->0) = -383.68522063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5828935E-02 (-0.3714590E-03)
number of electron 184.0000009 magnetization
augmentation part 6.1568378 magnetization
Broyden mixing:
rms(total) = 0.19709E-01 rms(broyden)= 0.19696E-01
rms(prec ) = 0.23520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3227
3.8098 2.4902 1.6137 1.6137 1.0946 1.0946 0.9540 0.8399 0.8399 0.7702
0.4383 0.3132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21730.62801673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09991251
PAW double counting = 18941.39996451 -18796.95501011
entropy T*S EENTRO = 0.03881797
eigenvalues EBANDS = -2161.29250874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.67806744 eV
energy without entropy = -383.71688542 energy(sigma->0) = -383.69100677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1552138E-01 (-0.3803013E-03)
number of electron 184.0000009 magnetization
augmentation part 6.1570925 magnetization
Broyden mixing:
rms(total) = 0.13984E-01 rms(broyden)= 0.13894E-01
rms(prec ) = 0.16081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4362
4.9763 2.5318 2.2776 1.5868 1.0371 1.0371 1.0638 1.0638 0.8523 0.8523
0.5904 0.4882 0.3134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21738.22013002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13093463
PAW double counting = 18931.79241246 -18787.34280894
entropy T*S EENTRO = 0.04034280
eigenvalues EBANDS = -2153.75311290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69358882 eV
energy without entropy = -383.73393163 energy(sigma->0) = -383.70703642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7453623E-02 (-0.3764322E-03)
number of electron 184.0000008 magnetization
augmentation part 6.1568186 magnetization
Broyden mixing:
rms(total) = 0.12280E-01 rms(broyden)= 0.12226E-01
rms(prec ) = 0.13724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4023
5.1719 2.5156 2.3677 1.3600 1.1282 1.1282 1.1424 1.1424 0.8194 0.8194
0.6259 0.6259 0.4706 0.3141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21742.32075433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15036992
PAW double counting = 18928.40324193 -18783.95335703
entropy T*S EENTRO = 0.04135350
eigenvalues EBANDS = -2149.68066958
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70104245 eV
energy without entropy = -383.74239595 energy(sigma->0) = -383.71482695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2639257E-02 (-0.4774390E-04)
number of electron 184.0000009 magnetization
augmentation part 6.1564289 magnetization
Broyden mixing:
rms(total) = 0.82364E-02 rms(broyden)= 0.82336E-02
rms(prec ) = 0.93199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4450
5.7546 2.7249 2.5028 1.2345 1.1752 1.1752 0.9489 0.9489 1.0663 1.0663
0.8374 0.8374 0.6045 0.4843 0.3138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21742.98678804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15312615
PAW double counting = 18929.83643273 -18785.38702824
entropy T*S EENTRO = 0.04101601
eigenvalues EBANDS = -2149.01921346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70368170 eV
energy without entropy = -383.74469771 energy(sigma->0) = -383.71735371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.4019092E-02 (-0.2559419E-04)
number of electron 184.0000009 magnetization
augmentation part 6.1565511 magnetization
Broyden mixing:
rms(total) = 0.61049E-02 rms(broyden)= 0.61023E-02
rms(prec ) = 0.69657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5557
6.9189 2.9892 2.4080 1.7533 1.7533 1.0975 1.0975 0.9966 0.9966 1.0051
0.8263 0.8263 0.7357 0.6955 0.4784 0.3139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21744.07943701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15142965
PAW double counting = 18932.75182632 -18788.30193637
entropy T*S EENTRO = 0.04105885
eigenvalues EBANDS = -2147.92941539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70770080 eV
energy without entropy = -383.74875965 energy(sigma->0) = -383.72138708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5399559E-02 (-0.4525791E-04)
number of electron 184.0000009 magnetization
augmentation part 6.1562707 magnetization
Broyden mixing:
rms(total) = 0.40150E-02 rms(broyden)= 0.39692E-02
rms(prec ) = 0.44670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5737
7.2678 3.2092 2.1504 2.1504 1.5194 1.5194 1.1102 1.1102 0.9257 0.9257
0.8801 0.8801 0.9197 0.6962 0.6962 0.4789 0.3139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21745.17019230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14768768
PAW double counting = 18935.51619231 -18791.06573584
entropy T*S EENTRO = 0.04074286
eigenvalues EBANDS = -2146.84056820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71310036 eV
energy without entropy = -383.75384321 energy(sigma->0) = -383.72668131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1731612E-02 (-0.1868891E-04)
number of electron 184.0000009 magnetization
augmentation part 6.1563219 magnetization
Broyden mixing:
rms(total) = 0.13538E-02 rms(broyden)= 0.13406E-02
rms(prec ) = 0.15769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6013
7.5975 3.6656 2.3065 2.3065 1.3956 1.3956 1.0598 1.0598 1.1394 1.1394
0.8210 0.8210 0.9370 0.8684 0.8684 0.6491 0.4792 0.3139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21745.31412441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14280503
PAW double counting = 18935.01670229 -18790.56587537
entropy T*S EENTRO = 0.04106464
eigenvalues EBANDS = -2146.69417728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71483197 eV
energy without entropy = -383.75589661 energy(sigma->0) = -383.72852018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1325558E-02 (-0.7475948E-05)
number of electron 184.0000009 magnetization
augmentation part 6.1562293 magnetization
Broyden mixing:
rms(total) = 0.17813E-02 rms(broyden)= 0.17797E-02
rms(prec ) = 0.19892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6273
7.8524 4.0822 2.3381 2.3381 1.6297 1.6297 1.1959 1.1171 1.1171 0.9030
0.9030 0.9303 0.9303 0.9170 0.9170 0.6626 0.6626 0.4789 0.3139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21745.42940844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14023948
PAW double counting = 18935.38978451 -18790.93923856
entropy T*S EENTRO = 0.04108059
eigenvalues EBANDS = -2146.57738826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71615753 eV
energy without entropy = -383.75723812 energy(sigma->0) = -383.72985106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6464755E-03 (-0.2339333E-05)
number of electron 184.0000009 magnetization
augmentation part 6.1562414 magnetization
Broyden mixing:
rms(total) = 0.11435E-02 rms(broyden)= 0.11429E-02
rms(prec ) = 0.12658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6599
8.1235 4.5314 2.4815 2.4815 1.7060 1.7060 1.0011 1.0011 1.1271 1.1271
1.1984 0.8367 0.8367 0.9720 0.9720 0.8196 0.8196 0.6630 0.4790 0.3139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21745.45144153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13825745
PAW double counting = 18935.26820865 -18790.81762272
entropy T*S EENTRO = 0.04115550
eigenvalues EBANDS = -2146.55413450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71680400 eV
energy without entropy = -383.75795950 energy(sigma->0) = -383.73052250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3782750E-03 (-0.1975995E-05)
number of electron 184.0000009 magnetization
augmentation part 6.1563005 magnetization
Broyden mixing:
rms(total) = 0.60581E-03 rms(broyden)= 0.60317E-03
rms(prec ) = 0.66872E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6564
8.1924 4.7910 2.5215 2.5215 1.8015 1.8015 1.1425 1.1425 1.2130 1.0406
1.0406 0.8543 0.8543 0.9266 0.9266 0.9241 0.9241 0.6869 0.6869 0.4790
0.3139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21745.46777402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13717975
PAW double counting = 18935.38102983 -18790.93029530
entropy T*S EENTRO = 0.04120945
eigenvalues EBANDS = -2146.53730514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71718228 eV
energy without entropy = -383.75839173 energy(sigma->0) = -383.73091876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1090322E-03 (-0.5529811E-06)
number of electron 184.0000009 magnetization
augmentation part 6.1562779 magnetization
Broyden mixing:
rms(total) = 0.29913E-03 rms(broyden)= 0.29805E-03
rms(prec ) = 0.35241E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6987
8.4803 5.0804 2.6983 2.6983 1.9084 1.9084 1.3941 1.3941 1.1354 1.1354
0.9519 0.9519 0.9787 0.9787 0.8747 0.8747 0.9386 0.7611 0.7611 0.6733
0.4790 0.3139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21745.47743486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13731559
PAW double counting = 18935.73257566 -18791.28184487
entropy T*S EENTRO = 0.04119616
eigenvalues EBANDS = -2146.52787213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71729131 eV
energy without entropy = -383.75848747 energy(sigma->0) = -383.73102336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1387047E-03 (-0.5171553E-06)
number of electron 184.0000009 magnetization
augmentation part 6.1562735 magnetization
Broyden mixing:
rms(total) = 0.21523E-03 rms(broyden)= 0.21482E-03
rms(prec ) = 0.25178E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6981
8.6222 5.4472 2.9851 2.5110 1.7095 1.4434 1.4434 1.5789 1.5789 1.0153
1.0153 1.1157 1.1157 0.8658 0.8658 0.9318 0.9318 0.8794 0.7679 0.7679
0.6715 0.4790 0.3139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21745.48235205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13701634
PAW double counting = 18935.48494805 -18791.03410620
entropy T*S EENTRO = 0.04121145
eigenvalues EBANDS = -2146.52292075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71743001 eV
energy without entropy = -383.75864146 energy(sigma->0) = -383.73116716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4753503E-04 (-0.2144999E-06)
number of electron 184.0000009 magnetization
augmentation part 6.1562632 magnetization
Broyden mixing:
rms(total) = 0.28415E-03 rms(broyden)= 0.28387E-03
rms(prec ) = 0.31658E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6989
8.6699 5.4936 3.0306 2.5421 1.7406 1.7406 1.5645 1.5645 1.2775 1.2775
1.3490 0.9286 0.9286 0.8959 0.8959 0.9909 0.9909 0.9585 0.9585 0.3139
0.4790 0.7991 0.6920 0.6920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21745.48964420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13723422
PAW double counting = 18935.48882213 -18791.03802354
entropy T*S EENTRO = 0.04121640
eigenvalues EBANDS = -2146.51585570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71747755 eV
energy without entropy = -383.75869395 energy(sigma->0) = -383.73121635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4112527E-04 (-0.1330310E-06)
number of electron 184.0000009 magnetization
augmentation part 6.1562556 magnetization
Broyden mixing:
rms(total) = 0.15664E-03 rms(broyden)= 0.15651E-03
rms(prec ) = 0.17732E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7576
8.7798 6.0157 3.6102 2.5522 2.2018 2.2018 1.5143 1.5143 1.3883 1.3883
1.1399 1.1399 0.9898 0.9898 0.8725 0.8725 0.9863 0.9863 0.3139 0.4790
0.9432 0.8289 0.8289 0.6780 0.7253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21745.49961647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13735440
PAW double counting = 18935.33437969 -18790.88358528
entropy T*S EENTRO = 0.04122406
eigenvalues EBANDS = -2146.50604821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71751867 eV
energy without entropy = -383.75874273 energy(sigma->0) = -383.73126002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2857402E-04 (-0.1277989E-06)
number of electron 184.0000009 magnetization
augmentation part 6.1562549 magnetization
Broyden mixing:
rms(total) = 0.11158E-03 rms(broyden)= 0.11117E-03
rms(prec ) = 0.12003E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7514
8.7648 6.2898 3.7373 2.4820 2.3267 1.9005 1.5421 1.5421 1.5304 1.5304
1.2258 1.2258 0.3139 0.9496 0.9496 0.8814 0.8814 1.0130 1.0130 0.4790
0.9071 0.9071 0.9629 0.6777 0.7337 0.7703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21745.50722053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13737333
PAW double counting = 18935.26674170 -18790.81593134
entropy T*S EENTRO = 0.04122523
eigenvalues EBANDS = -2146.49850878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71754725 eV
energy without entropy = -383.75877248 energy(sigma->0) = -383.73128899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5677521E-05 (-0.4145814E-07)
number of electron 184.0000009 magnetization
augmentation part 6.1562549 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15401.41706755
-Hartree energ DENC = -21745.50920766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13739824
PAW double counting = 18935.27389645 -18790.82310979
entropy T*S EENTRO = 0.04122892
eigenvalues EBANDS = -2146.49653223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71755292 eV
energy without entropy = -383.75878184 energy(sigma->0) = -383.73129590
--------------------------------------------------------------------------------------------------------
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 -57.2801 2 -57.2946 3 -57.4177 4 -57.9398 5 -57.8524
6 -58.2653 7 -92.9431 8 -92.9959 9 -93.1385 10 -92.9539
11 -92.9241 12 -93.5500 13 -93.8309 14 -93.4056 15 -93.0089
16 -93.1572 17 -79.2401 18 -79.7234 19 -79.9420 20 -79.5748
21 -80.0007 22 -80.1162 23 -80.7745 24 -80.5180 25 -72.1062
26 -72.3113 27 -72.4693 28 -72.1770 29 -72.6736 30 -72.3534
31 -41.3743 32 -41.2919 33 -43.3158 34 -41.1017 35 -41.0661
36 -41.1243 37 -41.2480 38 -41.2256 39 -41.2254 40 -44.2433
41 -43.7744 42 -39.9070 43 -39.8188 44 -39.9732 45 -39.9604
46 -39.8847 47 -39.9400 48 -43.0257 49 -43.0383 50 -43.1552
51 -43.1682 52 -42.0395 53 -41.9623 54 -43.8947 55 -41.6485
56 -41.6110 57 -41.6874 58 -42.0805 59 -42.0509 60 -42.0271
61 -45.0857 62 -44.9388 63 -40.1513 64 -40.1375 65 -40.0903
66 -40.0583 67 -40.0902 68 -40.0869 69 -43.4136 70 -43.3843
71 -43.0750 72 -43.0848
E-fermi : -5.3223 XC(G=0): -1.0341 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3000 2.00000
2 -24.7754 2.00000
3 -24.5213 2.00000
4 -24.4353 2.00000
5 -24.0087 2.00000
6 -23.9958 2.00000
7 -23.8291 2.00000
8 -23.4638 2.00000
9 -20.8436 2.00000
10 -20.6405 2.00000
11 -20.5116 2.00000
12 -20.4619 2.00000
13 -19.8157 2.00000
14 -19.6684 2.00000
15 -17.5503 2.00000
16 -17.0786 2.00000
17 -16.8371 2.00000
18 -16.6752 2.00000
19 -16.3582 2.00000
20 -16.0326 2.00000
21 -14.1073 2.00000
22 -13.7080 2.00000
23 -13.5285 2.00000
24 -13.0166 2.00000
25 -12.8882 2.00000
26 -12.8461 2.00000
27 -12.7830 2.00000
28 -12.5682 2.00000
29 -12.2389 2.00000
30 -12.0153 2.00000
31 -11.8178 2.00000
32 -11.8053 2.00000
33 -11.5946 2.00000
34 -11.4988 2.00000
35 -11.4945 2.00000
36 -11.4365 2.00000
37 -10.8850 2.00000
38 -10.5043 2.00000
39 -10.4780 2.00000
40 -10.3138 2.00000
41 -10.1109 2.00000
42 -9.9866 2.00000
43 -9.8502 2.00000
44 -9.8008 2.00000
45 -9.7284 2.00000
46 -9.7166 2.00000
47 -9.6558 2.00000
48 -9.6156 2.00000
49 -9.4674 2.00000
50 -9.4391 2.00000
51 -9.3869 2.00000
52 -9.2630 2.00000
53 -9.1701 2.00000
54 -9.0927 2.00000
55 -9.0454 2.00000
56 -8.9620 2.00000
57 -8.8534 2.00000
58 -8.7970 2.00000
59 -8.7603 2.00000
60 -8.5722 2.00000
61 -8.5420 2.00000
62 -8.4820 2.00000
63 -8.3599 2.00000
64 -8.2631 2.00000
65 -8.2515 2.00000
66 -8.1668 2.00000
67 -8.0805 2.00000
68 -7.8933 2.00000
69 -7.8407 2.00000
70 -7.6962 2.00000
71 -7.5813 2.00000
72 -7.5151 2.00000
73 -7.4800 2.00000
74 -7.4126 2.00000
75 -7.4098 2.00000
76 -7.2475 2.00000
77 -7.1484 2.00000
78 -7.1361 2.00000
79 -7.0054 2.00000
80 -6.9806 2.00000
81 -6.7883 2.00000
82 -6.6171 2.00000
83 -6.5360 2.00000
84 -6.3911 2.00000
85 -6.3059 2.00000
86 -6.2533 2.00000
87 -6.1906 2.00000
88 -5.7982 2.00390
89 -5.7717 2.00665
90 -5.5265 2.05433
91 -5.5089 2.03331
92 -5.4574 1.90181
93 -1.0451 -0.00000
94 -0.6075 -0.00000
95 -0.4611 -0.00000
96 -0.3723 -0.00000
97 -0.3395 -0.00000
98 -0.2107 -0.00000
99 -0.1199 -0.00000
100 0.0863 0.00000
101 0.1346 0.00000
102 0.1525 0.00000
103 0.2001 0.00000
104 0.2823 0.00000
105 0.3406 0.00000
106 0.3761 0.00000
107 0.4207 0.00000
108 0.4499 0.00000
109 0.4847 0.00000
110 0.5141 0.00000
111 0.5417 0.00000
112 0.6015 0.00000
113 0.6206 0.00000
114 0.6447 0.00000
115 0.7231 0.00000
116 0.7331 0.00000
117 0.7444 0.00000
118 0.7811 0.00000
119 0.8126 0.00000
120 0.8749 0.00000
121 0.8981 0.00000
122 0.9266 0.00000
123 0.9462 0.00000
124 0.9741 0.00000
125 1.0020 0.00000
126 1.0316 0.00000
127 1.0445 0.00000
128 1.0728 0.00000
129 1.0890 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
10.161 13.511 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.511 17.965 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.301 -0.002 0.001 8.416 0.004 -0.002
-0.003 -0.004 -0.002 -4.296 -0.002 0.004 8.407 0.003
-0.001 -0.002 0.001 -0.002 -4.295 -0.002 0.003 8.404
-0.002 -0.003 8.416 0.004 -0.002 -18.602 -0.008 0.004
0.009 0.012 0.004 8.407 0.003 -0.008 -18.586 -0.006
0.005 0.006 -0.002 0.003 8.404 0.004 -0.006 -18.581
total augmentation occupancy for first ion, spin component: 1
7.246 -3.068 0.059 -0.174 -0.109 0.008 -0.027 -0.017
-3.068 1.324 -0.043 0.139 0.082 -0.004 0.015 0.009
0.059 -0.043 1.592 -0.001 -0.000 0.139 0.005 -0.003
-0.174 0.139 -0.001 1.595 -0.005 0.005 0.129 0.003
-0.109 0.082 -0.000 -0.005 1.595 -0.003 0.003 0.126
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 0.010
------------------------ 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 4852.50420 5105.33796 5443.56247 2072.28994 919.13807 -2144.68222
Hartree 6621.33062 7175.97808 7948.20741 1797.72004 748.83667 -1963.96608
E(xc) -723.01115 -723.71874 -724.89363 0.69249 0.41256 -0.19088
Local -13408.31312-14258.10097-15428.12305 -3842.97817 -1641.02551 4113.37333
n-local -64.81911 -63.01216 -66.70926 0.69266 0.53666 0.50129
augment 8.17185 9.81500 13.57846 -1.45648 -1.07883 -0.18203
Kinetic 2689.26267 2729.69446 2789.87202 -26.91409 -26.62870 -4.87464
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.1112857 -11.2436298 -11.7428365 0.0463907 0.1909104 -0.0212288
in kB -2.1560475 -2.0015876 -2.0904563 0.0082585 0.0339858 -0.0037791
external PRESSURE = -2.0826971 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
-----------------------------------------------------------------------------------------------
0.108E+03 -.272E+02 0.113E+03 -.106E+03 0.266E+02 -.110E+03 -.148E+01 0.648E+00 -.301E+01 -.414E-04 -.789E-04 -.204E-04
-.703E+01 0.156E+03 -.725E+02 0.593E+01 -.153E+03 0.716E+02 0.109E+01 -.286E+01 0.869E+00 0.981E-05 -.985E-04 0.106E-04
0.542E+01 0.128E+03 0.258E+02 -.702E+01 -.125E+03 -.252E+02 0.161E+01 -.251E+01 -.517E+00 -.992E-04 -.828E-04 -.854E-05
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0.840E+02 -.197E+03 -.273E+03 -.111E+03 0.204E+03 0.300E+03 0.266E+02 -.750E+01 -.266E+02 -.597E-04 -.139E-03 0.150E-04
0.163E+03 -.639E+02 0.680E+02 -.164E+03 0.622E+02 -.824E+02 0.883E+00 0.165E+01 0.144E+02 -.976E-04 -.105E-03 -.981E-04
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0.523E+02 -.702E+02 0.390E+02 -.546E+02 0.748E+02 -.402E+02 0.226E+01 -.461E+01 0.125E+01 -.183E-04 -.182E-04 -.113E-04
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0.472E+02 0.504E+02 -.463E+01 -.495E+02 -.523E+02 0.543E+01 0.231E+01 0.188E+01 -.804E+00 0.231E-04 0.269E-04 -.643E-04
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0.874E+02 -.223E+02 0.491E+02 -.934E+02 0.256E+02 -.514E+02 0.596E+01 -.323E+01 0.239E+01 0.161E-03 -.970E-04 0.617E-04
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-.765E+02 0.359E+02 -.382E+02 0.812E+02 -.386E+02 0.384E+02 -.468E+01 0.263E+01 -.249E+00 0.995E-05 -.154E-04 0.472E-04
0.183E+02 0.470E+02 -.557E+02 -.222E+02 -.505E+02 0.572E+02 0.381E+01 0.350E+01 -.152E+01 -.116E-04 -.279E-04 0.547E-04
-.219E+02 -.319E+02 -.760E+02 0.220E+02 0.358E+02 0.797E+02 -.123E+00 -.390E+01 -.367E+01 -.111E-05 -.147E-04 0.408E-04
-.132E+02 -.758E+02 -.406E+02 0.124E+02 0.809E+02 0.420E+02 0.760E+00 -.511E+01 -.140E+01 -.107E-04 -.479E-04 0.854E-05
-.847E+02 -.574E+01 -.327E+02 0.899E+02 0.462E+01 0.334E+02 -.521E+01 0.111E+01 -.747E+00 -.409E-04 -.991E-05 0.116E-04
0.343E+01 0.658E+01 -.699E+02 -.620E+01 -.954E+01 0.734E+02 0.278E+01 0.297E+01 -.355E+01 0.111E-04 0.105E-04 -.646E-05
0.440E+02 -.120E+03 0.780E+01 -.469E+02 0.128E+03 -.824E+01 0.288E+01 -.779E+01 0.435E+00 -.139E-04 -.162E-04 -.547E-05
-.806E+02 -.953E+02 -.180E+02 0.853E+02 0.101E+03 0.210E+02 -.469E+01 -.618E+01 -.298E+01 -.395E-04 -.622E-04 -.357E-04
0.331E+02 0.591E+01 0.464E+02 -.360E+02 -.594E+01 -.473E+02 0.295E+01 0.430E-01 0.897E+00 -.308E-04 0.844E-05 -.546E-04
-.316E+02 -.650E+01 0.638E+02 0.334E+02 0.718E+01 -.662E+02 -.181E+01 -.669E+00 0.242E+01 -.339E-04 0.182E-04 -.519E-04
-.142E+02 0.543E+02 -.347E+02 0.154E+02 -.564E+02 0.366E+02 -.116E+01 0.212E+01 -.190E+01 -.349E-04 -.184E-05 0.401E-04
0.281E+02 0.201E+02 -.219E+02 -.305E+02 -.185E+02 0.233E+02 0.234E+01 -.155E+01 -.138E+01 -.260E-04 -.205E-04 0.222E-04
-.373E+02 0.233E+02 -.495E+02 0.379E+02 -.231E+02 0.525E+02 -.559E+00 -.220E+00 -.301E+01 -.139E-04 -.369E-05 0.556E-04
-.324E+02 0.595E+02 0.877E+01 0.327E+02 -.624E+02 -.961E+01 -.262E+00 0.294E+01 0.843E+00 -.361E-04 0.640E-05 0.666E-05
-.746E+02 -.492E+02 -.252E+02 0.775E+02 0.550E+02 0.285E+02 -.291E+01 -.577E+01 -.327E+01 -.819E-05 0.270E-04 0.283E-04
-.469E+02 0.522E+01 0.875E+02 0.476E+02 -.485E+01 -.947E+02 -.689E+00 -.368E+00 0.721E+01 -.343E-04 0.115E-04 -.425E-04
0.579E+02 -.415E+01 0.623E+02 -.626E+02 0.736E+01 -.666E+02 0.478E+01 -.322E+01 0.427E+01 -.102E-04 -.111E-04 -.111E-04
-.322E+02 0.785E+02 0.510E+02 0.358E+02 -.835E+02 -.545E+02 -.361E+01 0.507E+01 0.352E+01 -.486E-04 0.235E-04 -.933E-05
-----------------------------------------------------------------------------------------------
-.104E+03 -.626E+02 0.556E+01 -.291E-12 0.568E-13 0.114E-12 0.104E+03 0.626E+02 -.554E+01 -.269E-02 -.190E-02 -.177E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.74503 10.93283 6.20942 -0.001662 -0.008858 0.015711
10.61074 8.69607 8.39190 -0.003083 0.005122 -0.002273
13.53081 9.54424 5.92600 0.002325 0.004075 0.007776
18.98058 12.91981 5.23467 -0.017251 0.001976 0.006577
18.01858 11.03179 7.51942 -0.016178 0.005110 -0.002385
19.35664 15.03018 7.53990 -0.000701 -0.001197 0.003216
10.04308 10.40217 7.87151 -0.034796 -0.014011 -0.032575
12.59559 11.14907 6.14512 -0.030177 -0.011627 0.003679
6.88154 10.45543 8.38425 -0.040692 0.057174 0.001792
5.61877 8.72935 10.50864 0.020507 -0.008666 0.008489
6.30867 7.54097 7.77081 0.014497 -0.022265 -0.000749
17.68680 11.66937 5.79508 -0.015335 0.043054 0.032333
18.81107 14.68946 5.78253 -0.004454 -0.002775 -0.002834
17.52081 9.17271 3.69355 -0.035216 0.020482 0.032094
16.58985 6.48627 4.69289 -0.114259 -0.111446 -0.091751
19.53460 7.10472 4.71791 -0.119527 -0.027896 0.040462
10.43793 11.53692 9.01059 0.046299 0.029599 0.001293
8.39165 10.37137 7.76448 0.120345 -0.002775 -0.024800
12.98285 11.84334 7.63053 0.072588 0.016644 0.014999
12.98937 12.17779 4.90120 0.083382 0.013589 -0.006883
16.17695 12.37812 5.70974 0.001532 -0.026054 -0.004161
17.71154 10.37970 4.79020 0.002967 -0.076290 -0.062797
17.16619 14.98601 5.60953 -0.006584 0.003214 0.005074
19.64435 15.67652 4.73394 -0.005514 0.002925 0.003601
6.29269 8.89464 8.89661 -0.009110 -0.011045 0.005211
6.12709 7.96359 6.11421 -0.019187 -0.000350 0.004394
4.10663 9.51052 10.81134 0.012005 -0.010351 -0.002042
17.89375 7.61019 4.33793 0.144105 0.051644 0.014114
20.76377 8.02792 3.95164 0.031243 0.024306 -0.001317
15.86927 5.62255 3.38753 0.021248 -0.003183 0.013779
10.44353 10.21695 5.42584 0.008216 0.002463 0.002697
10.27529 11.89946 5.95500 0.010133 -0.003852 -0.006452
11.33610 11.90344 8.86791 -0.040544 -0.021665 0.006375
10.34982 7.92432 7.65110 -0.000145 0.011261 0.007751
10.13887 8.41901 9.34734 0.000957 -0.000744 -0.007387
11.70157 8.67146 8.54150 -0.028127 0.002056 -0.000975
14.61372 9.73402 5.88051 0.015671 -0.010092 0.004332
13.24376 9.05782 4.98159 0.003260 -0.012186 -0.006142
13.34552 8.83379 6.74394 -0.002923 -0.008016 0.009400
13.90410 12.14333 7.72360 -0.060712 -0.019291 0.001706
13.94937 12.24086 4.73066 -0.052741 0.002413 0.024308
6.83193 11.34070 9.58792 -0.005459 -0.002080 -0.001893
6.01560 11.01916 7.30898 -0.006073 -0.004247 0.005758
5.41864 7.26702 10.72310 0.002884 0.011780 -0.004695
6.56580 9.31205 11.49971 0.001932 0.001112 -0.008801
7.60720 6.80885 7.85830 -0.006900 0.005622 -0.000024
5.18119 6.64828 8.17060 -0.002731 0.006454 -0.001239
6.93655 8.25702 5.57419 0.019975 0.005033 -0.011595
5.28741 8.43227 5.78265 0.000966 0.002443 -0.002982
4.08279 10.50194 11.03652 0.003951 0.024163 0.003776
3.26573 9.23404 10.30977 -0.010892 -0.002594 -0.003873
19.98234 12.55227 5.51528 0.003226 -0.005192 0.002585
18.95730 12.93583 4.13013 -0.004979 0.000868 -0.008499
16.24024 13.35903 5.63864 -0.008079 0.008466 -0.002891
18.98174 10.50013 7.56125 -0.003647 0.002113 0.005176
17.23500 10.32128 7.82415 -0.004565 0.004514 0.002438
18.04504 11.84293 8.26264 -0.006985 0.004496 -0.000123
19.19884 16.08586 7.81244 0.000319 -0.004712 0.000999
20.42451 14.80197 7.68031 -0.005302 -0.001382 0.000643
18.78666 14.41896 8.25589 0.001811 0.001237 -0.002024
16.85403 15.90349 5.56574 0.000696 -0.004939 0.000596
20.18219 16.39017 5.10968 -0.004819 -0.005910 -0.003274
16.08995 9.13284 3.26346 0.013700 0.004386 0.001156
18.39560 9.49400 2.53043 0.006605 0.004607 -0.003180
17.18490 5.46846 5.60932 0.014413 0.004070 0.006304
15.48267 7.24040 5.34158 0.012212 0.001559 0.005205
19.80986 7.22630 6.18149 0.004303 0.004582 -0.005665
19.64650 5.67551 4.29698 0.011671 0.009349 -0.001394
21.16142 8.84418 4.40576 0.011975 0.011211 0.006527
20.85243 8.08694 2.94192 0.003871 0.003020 -0.041420
15.20267 6.08672 2.77384 0.025364 -0.013371 0.022190
16.39212 4.91209 2.87855 -0.021803 0.040873 0.024581
-----------------------------------------------------------------------------------
total drift: 0.005524 0.084954 0.020439
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.7175529245 eV
energy without entropy= -383.7587818449 energy(sigma->0) = -383.73129590
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.670 1.493 0.013 2.177
2 0.672 1.503 0.017 2.192
3 0.672 1.505 0.017 2.195
4 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.671 1.504 0.017 2.193
7 0.666 0.956 0.331 1.953
8 0.673 0.961 0.317 1.950
9 0.673 0.967 0.276 1.916
10 0.679 0.981 0.236 1.895
11 0.679 0.981 0.236 1.897
12 0.664 0.956 0.334 1.955
13 0.672 0.959 0.317 1.948
14 0.671 0.965 0.278 1.913
15 0.678 0.983 0.238 1.899
16 0.679 0.979 0.239 1.896
17 1.245 2.946 0.011 4.201
18 1.233 2.980 0.004 4.217
19 1.244 2.944 0.010 4.198
20 1.246 2.940 0.011 4.197
21 1.243 2.945 0.010 4.198
22 1.230 2.990 0.004 4.224
23 1.241 2.954 0.010 4.205
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.170
26 0.962 2.240 0.014 3.216
27 0.964 2.232 0.014 3.210
28 0.974 2.197 0.006 3.177
29 0.960 2.245 0.014 3.218
30 0.962 2.236 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 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 0.161 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.152 0.006 0.000 0.158
42 0.152 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 0.151 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 0.158 0.002 0.000 0.160
54 0.146 0.006 0.000 0.153
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
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 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.08 55.78 3.04 91.90
total amount of memory used by VASP MPI-rank0 1508476. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7998. 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): 305.157
User time (sec): 299.831
System time (sec): 5.326
Elapsed time (sec): 305.442
Maximum memory used (kb): 2903112.
Average memory used (kb): N/A
Minor page faults: 240880
Major page faults: 0
Voluntary context switches: 4796