./iterations/neb0_image08_iter28_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 02:20:52
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 0.371 0.581 0.411- 32 1.10 31 1.10 8 1.86 7 1.87
2 0.367 0.469 0.557- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.460 0.505 0.393- 37 1.08 39 1.09 38 1.10 8 1.89
4 0.622 0.612 0.351- 52 1.11 53 1.11 13 1.87 12 1.88
5 0.588 0.517 0.504- 57 1.10 56 1.10 55 1.11 12 1.87
6 0.632 0.717 0.506- 59 1.10 60 1.10 58 1.10 13 1.86
7 0.348 0.555 0.522- 18 1.66 17 1.66 1 1.87 2 1.87
8 0.433 0.589 0.407- 20 1.67 19 1.69 1 1.86 3 1.89
9 0.243 0.557 0.556- 43 1.49 42 1.49 18 1.63 25 1.75
10 0.201 0.471 0.698- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.224 0.412 0.515- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.578 0.551 0.389- 22 1.64 21 1.65 5 1.87 4 1.88
13 0.614 0.700 0.388- 24 1.65 23 1.69 6 1.86 4 1.87
14 0.570 0.425 0.250- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.539 0.290 0.316- 66 1.49 65 1.49 30 1.72 28 1.77
16 0.637 0.321 0.317- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.362 0.611 0.598- 33 0.98 7 1.66
18 0.293 0.553 0.515- 9 1.63 7 1.66
19 0.446 0.626 0.505- 40 0.97 8 1.69
20 0.445 0.643 0.325- 41 0.97 8 1.67
21 0.532 0.595 0.384- 54 1.00 12 1.65
22 0.577 0.486 0.322- 12 1.64 14 1.65
23 0.560 0.717 0.377- 61 0.97 13 1.69
24 0.641 0.750 0.318- 62 0.97 13 1.65
25 0.223 0.479 0.590- 9 1.75 10 1.75 11 1.76
26 0.218 0.433 0.405- 48 1.02 49 1.02 11 1.72
27 0.151 0.510 0.718- 50 1.02 51 1.02 10 1.73
28 0.583 0.346 0.292- 14 1.73 16 1.76 15 1.77
29 0.678 0.367 0.266- 69 1.02 70 1.02 16 1.72
30 0.515 0.247 0.229- 71 1.02 72 1.02 15 1.72
31 0.362 0.545 0.359- 1 1.10
32 0.356 0.630 0.394- 1 1.10
33 0.391 0.630 0.588- 17 0.98
34 0.359 0.431 0.507- 2 1.10
35 0.352 0.456 0.620- 2 1.10
36 0.404 0.468 0.567- 2 1.10
37 0.495 0.513 0.390- 3 1.08
38 0.450 0.482 0.329- 3 1.10
39 0.453 0.470 0.447- 3 1.09
40 0.477 0.640 0.513- 19 0.97
41 0.476 0.644 0.307- 20 0.97
42 0.241 0.602 0.636- 9 1.49
43 0.214 0.585 0.485- 9 1.49
44 0.194 0.398 0.712- 10 1.49
45 0.233 0.500 0.764- 10 1.49
46 0.267 0.375 0.521- 11 1.49
47 0.186 0.367 0.542- 11 1.49
48 0.245 0.447 0.369- 26 1.02
49 0.190 0.456 0.383- 26 1.02
50 0.150 0.560 0.733- 27 1.02
51 0.123 0.496 0.684- 27 1.02
52 0.656 0.595 0.369- 4 1.11
53 0.619 0.612 0.278- 4 1.11
54 0.537 0.644 0.380- 21 1.00
55 0.620 0.490 0.509- 5 1.11
56 0.561 0.482 0.523- 5 1.10
57 0.588 0.558 0.554- 5 1.10
58 0.626 0.770 0.524- 6 1.10
59 0.667 0.706 0.515- 6 1.10
60 0.613 0.686 0.553- 6 1.10
61 0.548 0.762 0.374- 23 0.97
62 0.659 0.785 0.343- 24 0.97
63 0.523 0.422 0.221- 14 1.49
64 0.600 0.440 0.172- 14 1.49
65 0.559 0.239 0.377- 15 1.49
66 0.502 0.328 0.359- 15 1.49
67 0.647 0.327 0.415- 16 1.49
68 0.641 0.249 0.289- 16 1.49
69 0.692 0.408 0.297- 29 1.02
70 0.681 0.370 0.199- 29 1.02
71 0.493 0.270 0.188- 30 1.02
72 0.533 0.211 0.195- 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)
0.370897100 0.581485960 0.411476670
0.367290310 0.469356760 0.556606240
0.459552370 0.504976300 0.392615300
0.622218310 0.612010230 0.351279370
0.587732960 0.516987310 0.504050880
0.631594320 0.717088070 0.505720870
0.348370150 0.554594760 0.521943780
0.432551590 0.589469980 0.407291910
0.243080040 0.557367990 0.556130440
0.200962590 0.470963750 0.697788810
0.223957320 0.411557370 0.515225870
0.578337950 0.551077320 0.389179290
0.614432710 0.700343030 0.388349690
0.570360180 0.424681660 0.249733820
0.539160630 0.289856490 0.315773860
0.637387330 0.320783390 0.317444730
0.361540190 0.611318150 0.597962600
0.293316270 0.552653270 0.514945660
0.446039650 0.625757610 0.505385060
0.444923950 0.642947680 0.325281160
0.531723080 0.595036330 0.384121380
0.577027360 0.485997770 0.322261670
0.559505250 0.716945240 0.376779620
0.641197080 0.749950880 0.318187060
0.223370900 0.479215990 0.590319830
0.217853500 0.432584350 0.404710730
0.150514710 0.509941110 0.718079620
0.582836300 0.346324240 0.292331150
0.678412310 0.366988740 0.266242190
0.515366440 0.246731440 0.228679890
0.361659870 0.545478420 0.359060320
0.355840000 0.630010310 0.394235430
0.391404330 0.629615140 0.588126700
0.358680610 0.430724560 0.507245510
0.351556210 0.455545450 0.620335770
0.403630100 0.468094780 0.566604250
0.495151550 0.513212940 0.390270560
0.450063370 0.482001640 0.329053720
0.452551760 0.470397250 0.447358470
0.476835870 0.639877850 0.512532730
0.476067230 0.643561430 0.307076530
0.241351110 0.601561210 0.636362730
0.214178850 0.585451160 0.484541480
0.194267030 0.397888650 0.712101080
0.232504280 0.500132540 0.763826240
0.267190790 0.374967690 0.521068520
0.186341060 0.366960150 0.541826350
0.244864840 0.447410040 0.368817560
0.189897020 0.456188850 0.382689870
0.149745420 0.559578510 0.732883420
0.122515150 0.496225620 0.684406160
0.656138590 0.594515950 0.368984970
0.619195850 0.612232320 0.277606020
0.536827570 0.644397660 0.379560170
0.619632810 0.489578780 0.508794010
0.560964820 0.481992670 0.523088300
0.588115080 0.557546330 0.553758220
0.626299840 0.769848460 0.523714400
0.667152420 0.705603370 0.514894200
0.612584860 0.686438030 0.553339680
0.548214330 0.762319370 0.373559290
0.659151640 0.785355030 0.343335750
0.522750260 0.422346570 0.220647290
0.599551190 0.440248310 0.171788970
0.559171290 0.239036020 0.376861250
0.502366670 0.327868300 0.358965730
0.646696120 0.326848290 0.414930140
0.641237660 0.249352440 0.289269240
0.691820040 0.407694270 0.296554160
0.681430710 0.369889050 0.198873680
0.493065070 0.269785730 0.187852310
0.532746210 0.211161950 0.194851250
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)
0.37089710 0.58148596 0.41147667
0.36729031 0.46935676 0.55660624
0.45955237 0.50497630 0.39261530
0.62221831 0.61201023 0.35127937
0.58773296 0.51698731 0.50405088
0.63159432 0.71708807 0.50572087
0.34837015 0.55459476 0.52194378
0.43255159 0.58946998 0.40729191
0.24308004 0.55736799 0.55613044
0.20096259 0.47096375 0.69778881
0.22395732 0.41155737 0.51522587
0.57833795 0.55107732 0.38917929
0.61443271 0.70034303 0.38834969
0.57036018 0.42468166 0.24973382
0.53916063 0.28985649 0.31577386
0.63738733 0.32078339 0.31744473
0.36154019 0.61131815 0.59796260
0.29331627 0.55265327 0.51494566
0.44603965 0.62575761 0.50538506
0.44492395 0.64294768 0.32528116
0.53172308 0.59503633 0.38412138
0.57702736 0.48599777 0.32226167
0.55950525 0.71694524 0.37677962
0.64119708 0.74995088 0.31818706
0.22337090 0.47921599 0.59031983
0.21785350 0.43258435 0.40471073
0.15051471 0.50994111 0.71807962
0.58283630 0.34632424 0.29233115
0.67841231 0.36698874 0.26624219
0.51536644 0.24673144 0.22867989
0.36165987 0.54547842 0.35906032
0.35584000 0.63001031 0.39423543
0.39140433 0.62961514 0.58812670
0.35868061 0.43072456 0.50724551
0.35155621 0.45554545 0.62033577
0.40363010 0.46809478 0.56660425
0.49515155 0.51321294 0.39027056
0.45006337 0.48200164 0.32905372
0.45255176 0.47039725 0.44735847
0.47683587 0.63987785 0.51253273
0.47606723 0.64356143 0.30707653
0.24135111 0.60156121 0.63636273
0.21417885 0.58545116 0.48454148
0.19426703 0.39788865 0.71210108
0.23250428 0.50013254 0.76382624
0.26719079 0.37496769 0.52106852
0.18634106 0.36696015 0.54182635
0.24486484 0.44741004 0.36881756
0.18989702 0.45618885 0.38268987
0.14974542 0.55957851 0.73288342
0.12251515 0.49622562 0.68440616
0.65613859 0.59451595 0.36898497
0.61919585 0.61223232 0.27760602
0.53682757 0.64439766 0.37956017
0.61963281 0.48957878 0.50879401
0.56096482 0.48199267 0.52308830
0.58811508 0.55754633 0.55375822
0.62629984 0.76984846 0.52371440
0.66715242 0.70560337 0.51489420
0.61258486 0.68643803 0.55333968
0.54821433 0.76231937 0.37355929
0.65915164 0.78535503 0.34333575
0.52275026 0.42234657 0.22064729
0.59955119 0.44024831 0.17178897
0.55917129 0.23903602 0.37686125
0.50236667 0.32786830 0.35896573
0.64669612 0.32684829 0.41493014
0.64123766 0.24935244 0.28926924
0.69182004 0.40769427 0.29655416
0.68143071 0.36988905 0.19887368
0.49306507 0.26978573 0.18785231
0.53274621 0.21116195 0.19485125
position of ions in cartesian coordinates (Angst):
11.12691300 11.62971920 6.17215005
11.01870930 9.38713520 8.34909360
13.78657110 10.09952600 5.88922950
18.66654930 12.24020460 5.26919055
17.63198880 10.33974620 7.56076320
18.94782960 14.34176140 7.58581305
10.45110450 11.09189520 7.82915670
12.97654770 11.78939960 6.10937865
7.29240120 11.14735980 8.34195660
6.02887770 9.41927500 10.46683215
6.71871960 8.23114740 7.72838805
17.35013850 11.02154640 5.83768935
18.43298130 14.00686060 5.82524535
17.11080540 8.49363320 3.74600730
16.17481890 5.79712980 4.73660790
19.12161990 6.41566780 4.76167095
10.84620570 12.22636300 8.96943900
8.79948810 11.05306540 7.72418490
13.38118950 12.51515220 7.58077590
13.34771850 12.85895360 4.87921740
15.95169240 11.90072660 5.76182070
17.31082080 9.71995540 4.83392505
16.78515750 14.33890480 5.65169430
19.23591240 14.99901760 4.77280590
6.70112700 9.58431980 8.85479745
6.53560500 8.65168700 6.07066095
4.51544130 10.19882220 10.77119430
17.48508900 6.92648480 4.38496725
20.35236930 7.33977480 3.99363285
15.46099320 4.93462880 3.43019835
10.84979610 10.90956840 5.38590480
10.67520000 12.60020620 5.91353145
11.74212990 12.59230280 8.82190050
10.76041830 8.61449120 7.60868265
10.54668630 9.11090900 9.30503655
12.10890300 9.36189560 8.49906375
14.85454650 10.26425880 5.85405840
13.50190110 9.64003280 4.93580580
13.57655280 9.40794500 6.71037705
14.30507610 12.79755700 7.68799095
14.28201690 12.87122860 4.60614795
7.24053330 12.03122420 9.54544095
6.42536550 11.70902320 7.26812220
5.82801090 7.95777300 10.68151620
6.97512840 10.00265080 11.45739360
8.01572370 7.49935380 7.81602780
5.59023180 7.33920300 8.12739525
7.34594520 8.94820080 5.53226340
5.69691060 9.12377700 5.74034805
4.49236260 11.19157020 10.99325130
3.67545450 9.92451240 10.26609240
19.68415770 11.89031900 5.53477455
18.57587550 12.24464640 4.16409030
16.10482710 12.88795320 5.69340255
18.58898430 9.79157560 7.63191015
16.82894460 9.63985340 7.84632450
17.64345240 11.15092660 8.30637330
18.78899520 15.39696920 7.85571600
20.01457260 14.11206740 7.72341300
18.37754580 13.72876060 8.30009520
16.44642990 15.24638740 5.60338935
19.77454920 15.70710060 5.15003625
15.68250780 8.44693140 3.30970935
17.98653570 8.80496620 2.57683455
16.77513870 4.78072040 5.65291875
15.07100010 6.55736600 5.38448595
19.40088360 6.53696580 6.22395210
19.23712980 4.98704880 4.33903860
20.75460120 8.15388540 4.44831240
20.44292130 7.39778100 2.98310520
14.79195210 5.39571460 2.81778465
15.98238630 4.22323900 2.92276875
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2381
Maximum index for augmentation-charges 4255 (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 : 306
total energy-change (2. order) : 0.1630471E+04 (-0.4226974E+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 = 16655.95685620
-Hartree energ DENC = -22171.65710833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.45167104
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01760956
eigenvalues EBANDS = -924.14834140
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1630.47063926 eV
energy without entropy = 1630.45302970 energy(sigma->0) = 1630.46476941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1324578E+04 (-0.1245508E+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 = 16655.95685620
-Hartree energ DENC = -22171.65710833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.45167104
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00221428
eigenvalues EBANDS = -2248.70693304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.89222378 eV
energy without entropy = 305.89443806 energy(sigma->0) = 305.89296187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6597828E+03 (-0.6548974E+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 = 16655.95685620
-Hartree energ DENC = -22171.65710833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.45167104
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02571358
eigenvalues EBANDS = -2908.51763449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.89054981 eV
energy without entropy = -353.91626339 energy(sigma->0) = -353.89912101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7882155E+02 (-0.7851817E+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 = 16655.95685620
-Hartree energ DENC = -22171.65710833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.45167104
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03413747
eigenvalues EBANDS = -2987.34761039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.71210183 eV
energy without entropy = -432.74623930 energy(sigma->0) = -432.72348099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1796684E+01 (-0.1793501E+01)
number of electron 183.9999990 magnetization
augmentation part 8.2888547 magnetization
Broyden mixing:
rms(total) = 0.42543E+01 rms(broyden)= 0.42517E+01
rms(prec ) = 0.44136E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22171.65710833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.45167104
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03451334
eigenvalues EBANDS = -2989.14467002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.50878558 eV
energy without entropy = -434.54329893 energy(sigma->0) = -434.52029003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4576029E+02 (-0.1475299E+02)
number of electron 183.9999995 magnetization
augmentation part 6.4150660 magnetization
Broyden mixing:
rms(total) = 0.20752E+01 rms(broyden)= 0.20745E+01
rms(prec ) = 0.21132E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1553
1.1553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22595.56306565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.62701795
PAW double counting = 10117.21658279 -9971.72205416
entropy T*S EENTRO = 0.04306378
eigenvalues EBANDS = -2539.54860034
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.74849382 eV
energy without entropy = -388.79155761 energy(sigma->0) = -388.76284842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3507261E+01 (-0.1246820E+01)
number of electron 183.9999996 magnetization
augmentation part 6.1173921 magnetization
Broyden mixing:
rms(total) = 0.10336E+01 rms(broyden)= 0.10333E+01
rms(prec ) = 0.10586E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2914
1.2914 1.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22737.07902031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.84997411
PAW double counting = 15037.57974330 -14892.84222092
entropy T*S EENTRO = 0.04649997
eigenvalues EBANDS = -2401.99477056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.24123261 eV
energy without entropy = -385.28773259 energy(sigma->0) = -385.25673260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1420494E+01 (-0.2142958E+00)
number of electron 183.9999996 magnetization
augmentation part 6.2136686 magnetization
Broyden mixing:
rms(total) = 0.42164E+00 rms(broyden)= 0.42159E+00
rms(prec ) = 0.44045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4877
2.3020 1.0805 1.0805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22809.02474272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.78736653
PAW double counting = 17235.88239567 -17091.36361269
entropy T*S EENTRO = 0.02774545
eigenvalues EBANDS = -2332.32845229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.82073826 eV
energy without entropy = -383.84848370 energy(sigma->0) = -383.82998674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5726654E+00 (-0.7101674E-01)
number of electron 183.9999996 magnetization
augmentation part 6.1827288 magnetization
Broyden mixing:
rms(total) = 0.10799E+00 rms(broyden)= 0.10780E+00
rms(prec ) = 0.12769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3438
2.3097 1.1008 0.9823 0.9823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22893.54918381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04987298
PAW double counting = 18936.28758477 -18792.08724066
entropy T*S EENTRO = 0.03818677
eigenvalues EBANDS = -2251.18585468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24807283 eV
energy without entropy = -383.28625960 energy(sigma->0) = -383.26080176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3984184E-01 (-0.3496007E-01)
number of electron 183.9999995 magnetization
augmentation part 6.1728451 magnetization
Broyden mixing:
rms(total) = 0.81065E-01 rms(broyden)= 0.80875E-01
rms(prec ) = 0.97817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
2.2362 1.4946 1.0492 1.0492 0.5727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22910.52856501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46911857
PAW double counting = 18978.89285356 -18834.65216375
entropy T*S EENTRO = 0.03581229
eigenvalues EBANDS = -2234.62384846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20823099 eV
energy without entropy = -383.24404329 energy(sigma->0) = -383.22016843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3533703E-01 (-0.2682646E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1714786 magnetization
Broyden mixing:
rms(total) = 0.59929E-01 rms(broyden)= 0.59886E-01
rms(prec ) = 0.75198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2342
2.2403 1.5040 1.0537 1.0537 0.7768 0.7768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22925.12059016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70424273
PAW double counting = 18963.25155641 -18818.94933895
entropy T*S EENTRO = 0.04067727
eigenvalues EBANDS = -2220.29800305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17289396 eV
energy without entropy = -383.21357123 energy(sigma->0) = -383.18645305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.1433008E-01 (-0.8425823E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1707598 magnetization
Broyden mixing:
rms(total) = 0.49404E-01 rms(broyden)= 0.49263E-01
rms(prec ) = 0.62983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3023
2.3678 2.3678 1.1392 1.1392 0.9718 0.5650 0.5650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22936.49025264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91319548
PAW double counting = 18966.28206095 -18821.95384681
entropy T*S EENTRO = 0.03985465
eigenvalues EBANDS = -2209.14813732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15856388 eV
energy without entropy = -383.19841854 energy(sigma->0) = -383.17184877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1957345E-01 (-0.1724740E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1704957 magnetization
Broyden mixing:
rms(total) = 0.30918E-01 rms(broyden)= 0.30911E-01
rms(prec ) = 0.40813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3016
2.6107 2.6107 1.1033 1.1033 0.9229 0.7864 0.6377 0.6377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22957.60813536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24684328
PAW double counting = 18947.33829389 -18802.94858279
entropy T*S EENTRO = 0.04082814
eigenvalues EBANDS = -2188.40679940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13899044 eV
energy without entropy = -383.17981858 energy(sigma->0) = -383.15259982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1955370E-03 (-0.2275667E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1676180 magnetization
Broyden mixing:
rms(total) = 0.21340E-01 rms(broyden)= 0.21230E-01
rms(prec ) = 0.29562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3176
2.7721 2.7721 1.1658 1.1658 0.9942 0.9942 0.7907 0.6016 0.6016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22968.64549213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40771980
PAW double counting = 18939.10694183 -18794.70323549
entropy T*S EENTRO = 0.04198637
eigenvalues EBANDS = -2177.54527708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13879490 eV
energy without entropy = -383.18078127 energy(sigma->0) = -383.15279036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9705147E-02 (-0.1967207E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1665435 magnetization
Broyden mixing:
rms(total) = 0.27762E-01 rms(broyden)= 0.27667E-01
rms(prec ) = 0.32854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2951
3.2746 2.5538 1.2640 1.2640 1.0665 1.0665 0.6502 0.6502 0.5806 0.5806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22978.71766313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50005172
PAW double counting = 18917.79243163 -18773.37599551
entropy T*S EENTRO = 0.04484829
eigenvalues EBANDS = -2167.59073484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14850005 eV
energy without entropy = -383.19334833 energy(sigma->0) = -383.16344948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3767912E-02 (-0.9290172E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1650217 magnetization
Broyden mixing:
rms(total) = 0.20142E-01 rms(broyden)= 0.20066E-01
rms(prec ) = 0.24167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3029
3.7514 2.4719 1.3622 1.3622 1.0892 0.9888 0.9888 0.5886 0.5886 0.5699
0.5699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22984.17895950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56042099
PAW double counting = 18912.91058627 -18768.49214644
entropy T*S EENTRO = 0.04439526
eigenvalues EBANDS = -2162.19512633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15226796 eV
energy without entropy = -383.19666322 energy(sigma->0) = -383.16706638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.6877309E-02 (-0.7180202E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1651641 magnetization
Broyden mixing:
rms(total) = 0.83524E-02 rms(broyden)= 0.82830E-02
rms(prec ) = 0.11735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4127
4.5369 2.4373 2.4373 1.0433 1.0433 1.1108 1.1108 0.9456 0.5809 0.5809
0.5625 0.5625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22989.97122992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60201639
PAW double counting = 18907.82159058 -18763.39998414
entropy T*S EENTRO = 0.04596255
eigenvalues EBANDS = -2156.45606254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15914527 eV
energy without entropy = -383.20510781 energy(sigma->0) = -383.17446612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1108900E-01 (-0.3099142E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1652909 magnetization
Broyden mixing:
rms(total) = 0.88761E-02 rms(broyden)= 0.88586E-02
rms(prec ) = 0.10927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3555
4.6757 2.4030 2.4030 1.0887 1.0887 1.0985 1.0985 0.8813 0.5725 0.5725
0.6683 0.5352 0.5352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22996.29158835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63179248
PAW double counting = 18903.64883781 -18759.22832024
entropy T*S EENTRO = 0.04956910
eigenvalues EBANDS = -2150.17908686
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17023426 eV
energy without entropy = -383.21980336 energy(sigma->0) = -383.18675730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.3500588E-02 (-0.1819692E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1654434 magnetization
Broyden mixing:
rms(total) = 0.71896E-02 rms(broyden)= 0.71746E-02
rms(prec ) = 0.90100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3164
4.7278 2.4281 2.4281 1.1024 1.1024 1.0967 1.0967 0.9422 0.5595 0.5595
0.5699 0.5699 0.6232 0.6232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22997.44592943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63088303
PAW double counting = 18904.37405403 -18759.95218728
entropy T*S EENTRO = 0.05120442
eigenvalues EBANDS = -2149.03032141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17373485 eV
energy without entropy = -383.22493927 energy(sigma->0) = -383.19080299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2435483E-02 (-0.2463291E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1655437 magnetization
Broyden mixing:
rms(total) = 0.67478E-02 rms(broyden)= 0.67422E-02
rms(prec ) = 0.86413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2479
4.7330 2.4270 2.4270 1.1059 1.1059 1.0969 1.0969 0.9438 0.6448 0.6448
0.5583 0.5583 0.5709 0.5709 0.2336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22998.24538910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63098834
PAW double counting = 18907.27716102 -18762.85503365
entropy T*S EENTRO = 0.05228340
eigenvalues EBANDS = -2148.23474214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17617033 eV
energy without entropy = -383.22845373 energy(sigma->0) = -383.19359813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7271466E-03 (-0.1431451E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1654410 magnetization
Broyden mixing:
rms(total) = 0.64766E-02 rms(broyden)= 0.64749E-02
rms(prec ) = 0.84294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2025
4.7440 2.4246 2.4246 1.1038 1.1038 1.0984 1.0984 0.9393 0.5574 0.5574
0.6223 0.6223 0.5730 0.5730 0.3989 0.3989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22998.43120771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63015709
PAW double counting = 18908.06445948 -18763.64233125
entropy T*S EENTRO = 0.05298984
eigenvalues EBANDS = -2148.04952674
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17689748 eV
energy without entropy = -383.22988732 energy(sigma->0) = -383.19456076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.5087652E-04 (-0.2201819E-05)
number of electron 183.9999995 magnetization
augmentation part 6.1654112 magnetization
Broyden mixing:
rms(total) = 0.66891E-02 rms(broyden)= 0.66887E-02
rms(prec ) = 0.86347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
4.8268 2.6429 2.4579 2.4579 1.0681 1.0681 1.1470 1.1470 1.0784 1.0784
0.9492 0.5673 0.5673 0.5834 0.5834 0.5564 0.5564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22998.53475818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63063166
PAW double counting = 18907.79236094 -18763.37001691
entropy T*S EENTRO = 0.05322957
eigenvalues EBANDS = -2147.94695723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17694836 eV
energy without entropy = -383.23017793 energy(sigma->0) = -383.19469155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.2164217E-03 (-0.6420343E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1651604 magnetization
Broyden mixing:
rms(total) = 0.85672E-02 rms(broyden)= 0.85509E-02
rms(prec ) = 0.99582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4535
5.0132 4.3903 2.4841 2.4841 1.2813 1.2813 1.0879 1.0879 1.0529 1.0529
0.7902 0.5752 0.5752 0.6780 0.6780 0.5395 0.5395 0.5719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22998.14903472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.63099806
PAW double counting = 18910.54937546 -18766.12850897
entropy T*S EENTRO = 0.04958295
eigenvalues EBANDS = -2148.32813936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17716478 eV
energy without entropy = -383.22674773 energy(sigma->0) = -383.19369243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.4789189E-03 (-0.1461484E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1651896 magnetization
Broyden mixing:
rms(total) = 0.79654E-02 rms(broyden)= 0.79518E-02
rms(prec ) = 0.89867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
5.7593 5.2545 2.4759 2.4759 1.3447 1.3447 1.0289 1.0289 1.0655 1.0655
0.7771 0.7771 0.6785 0.6785 0.5688 0.5688 0.5866 0.5866 0.5016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22997.90692802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62792843
PAW double counting = 18909.26158287 -18764.84022205
entropy T*S EENTRO = 0.04626086
eigenvalues EBANDS = -2148.56482759
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17764370 eV
energy without entropy = -383.22390456 energy(sigma->0) = -383.19306399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.1494980E-03 (-0.1307229E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1652029 magnetization
Broyden mixing:
rms(total) = 0.88648E-02 rms(broyden)= 0.88573E-02
rms(prec ) = 0.98323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4188
5.2894 4.7774 2.4535 2.4535 1.3674 1.3674 1.0643 1.0643 1.0574 1.0574
0.7948 0.7948 0.7347 0.7347 0.5737 0.5737 0.5702 0.5702 0.5136 0.5631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22997.50987044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62605781
PAW double counting = 18906.79713790 -18762.37494208
entropy T*S EENTRO = 0.04318685
eigenvalues EBANDS = -2148.95792502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17779320 eV
energy without entropy = -383.22098005 energy(sigma->0) = -383.19218881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8408009E-03 (-0.1042600E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1655456 magnetization
Broyden mixing:
rms(total) = 0.67880E-02 rms(broyden)= 0.67807E-02
rms(prec ) = 0.80016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5270
5.9166 3.4980 3.4980 2.8254 2.4919 1.3840 1.3840 1.2598 1.0307 1.0307
0.9869 0.9869 0.8407 0.8407 0.6518 0.6518 0.5736 0.5736 0.5684 0.5684
0.5063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22998.37768972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62715332
PAW double counting = 18908.33443586 -18763.91173961
entropy T*S EENTRO = 0.04662635
eigenvalues EBANDS = -2148.09598198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17863400 eV
energy without entropy = -383.22526034 energy(sigma->0) = -383.19417611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.3095771E-02 (-0.3129580E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1653817 magnetization
Broyden mixing:
rms(total) = 0.11390E-01 rms(broyden)= 0.11350E-01
rms(prec ) = 0.12863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
5.9250 3.6456 3.6456 2.8267 2.4915 1.3583 1.3583 1.3127 1.0273 1.0273
0.9826 0.9826 0.8427 0.8427 0.6498 0.6498 0.5734 0.5734 0.5687 0.5687
0.5062 0.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -23000.45974764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62948734
PAW double counting = 18916.47148859 -18772.05158703
entropy T*S EENTRO = 0.05326497
eigenvalues EBANDS = -2146.02319778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18172977 eV
energy without entropy = -383.23499474 energy(sigma->0) = -383.19948476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6284018E-03 (-0.1023317E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1649596 magnetization
Broyden mixing:
rms(total) = 0.10821E-01 rms(broyden)= 0.10819E-01
rms(prec ) = 0.12187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
6.3329 4.5055 2.9948 2.4428 1.7543 1.7543 1.5772 1.0744 1.0744 1.2199
1.2199 0.9225 0.9225 0.8180 0.8180 0.5736 0.5736 0.7218 0.7218 0.5692
0.5692 0.6089 0.4716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -23000.22197539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.62792158
PAW double counting = 18914.91167651 -18770.49063968
entropy T*S EENTRO = 0.05196989
eigenvalues EBANDS = -2146.25987287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18235817 eV
energy without entropy = -383.23432806 energy(sigma->0) = -383.19968147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.3139990E-02 (-0.2234840E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1653585 magnetization
Broyden mixing:
rms(total) = 0.53372E-02 rms(broyden)= 0.53005E-02
rms(prec ) = 0.62089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5801
6.8489 6.7144 3.0873 2.4087 1.6024 1.6024 1.4716 1.4716 1.3507 0.9655
0.9655 1.0734 1.0734 0.8814 0.8814 0.7972 0.7972 0.5730 0.5730 0.5630
0.5630 0.5921 0.5921 0.4736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22999.84089208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61708994
PAW double counting = 18907.63103626 -18763.20444391
entropy T*S EENTRO = 0.04683813
eigenvalues EBANDS = -2146.63368829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18549816 eV
energy without entropy = -383.23233629 energy(sigma->0) = -383.20111087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.4829555E-02 (-0.7146414E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1656768 magnetization
Broyden mixing:
rms(total) = 0.14207E-01 rms(broyden)= 0.14194E-01
rms(prec ) = 0.15104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5244
6.9802 6.7147 3.0922 2.4065 1.6129 1.6129 1.4878 1.4878 1.3179 0.9356
0.9356 1.0663 1.0663 0.8979 0.8979 0.7975 0.7975 0.5729 0.5729 0.5616
0.5616 0.5889 0.5889 0.4724 0.0831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22998.81378204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60317664
PAW double counting = 18901.56858169 -18757.13582300
entropy T*S EENTRO = 0.04150308
eigenvalues EBANDS = -2147.65254589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19032771 eV
energy without entropy = -383.23183079 energy(sigma->0) = -383.20416207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4807994E-03 (-0.2903955E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1660477 magnetization
Broyden mixing:
rms(total) = 0.19669E-01 rms(broyden)= 0.19667E-01
rms(prec ) = 0.20610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
6.8283 6.7083 3.0890 2.4041 1.6250 1.6250 1.4850 1.4850 1.3247 0.9421
0.9421 1.0652 1.0652 0.8932 0.8932 0.7993 0.7993 0.5730 0.5730 0.5619
0.5619 0.5884 0.5884 0.4750 0.0549 0.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22998.68967173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60258296
PAW double counting = 18901.22034840 -18756.78753334
entropy T*S EENTRO = 0.04123862
eigenvalues EBANDS = -2147.77633522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19080851 eV
energy without entropy = -383.23204713 energy(sigma->0) = -383.20455472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.1519019E-03 (-0.8740908E-05)
number of electron 183.9999995 magnetization
augmentation part 6.1660622 magnetization
Broyden mixing:
rms(total) = 0.20152E-01 rms(broyden)= 0.20152E-01
rms(prec ) = 0.21158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4212
6.8953 6.0478 3.1649 2.4025 1.5628 1.5628 1.6302 1.3006 1.3006 0.9588
0.9588 1.1288 1.1288 0.4168 0.9156 0.9156 0.7641 0.7362 0.7362 0.5726
0.5726 0.5598 0.5598 0.5073 0.4477 0.4477 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22998.52760333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60207330
PAW double counting = 18900.80158893 -18756.36855705
entropy T*S EENTRO = 0.04089630
eigenvalues EBANDS = -2147.93792037
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19096042 eV
energy without entropy = -383.23185672 energy(sigma->0) = -383.20459252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6102270E-04 (-0.1710556E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1660865 magnetization
Broyden mixing:
rms(total) = 0.19662E-01 rms(broyden)= 0.19662E-01
rms(prec ) = 0.20553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3678
6.9450 4.4804 3.1770 2.4186 0.9273 1.2191 1.2191 1.5283 1.5283 1.4267
1.1989 1.1989 0.9689 0.9689 0.9870 0.9870 0.7407 0.7407 0.7523 0.7523
0.5740 0.5740 0.5905 0.5905 0.5778 0.5778 0.4862 0.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22998.98873268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60299107
PAW double counting = 18902.33531471 -18757.90295277
entropy T*S EENTRO = 0.04173974
eigenvalues EBANDS = -2147.47794330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19102144 eV
energy without entropy = -383.23276118 energy(sigma->0) = -383.20493469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.2681609E-03 (-0.1447285E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1658571 magnetization
Broyden mixing:
rms(total) = 0.17562E-01 rms(broyden)= 0.17560E-01
rms(prec ) = 0.18251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3276
6.9722 3.3258 3.1663 1.5247 2.4421 1.1482 1.1482 1.6755 1.6755 1.2654
1.2192 1.2192 0.9326 0.9326 1.0303 1.0303 0.8248 0.8248 0.7557 0.7557
0.5735 0.5735 0.5605 0.5605 0.5646 0.5646 0.5746 0.4970 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -22999.84853886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60683515
PAW double counting = 18903.98650713 -18759.55585273
entropy T*S EENTRO = 0.04456866
eigenvalues EBANDS = -2146.62283443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19075328 eV
energy without entropy = -383.23532194 energy(sigma->0) = -383.20560950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.1041824E-03 (-0.2459482E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1658234 magnetization
Broyden mixing:
rms(total) = 0.15865E-01 rms(broyden)= 0.15859E-01
rms(prec ) = 0.16505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3783
7.2486 3.0745 3.0745 3.2659 2.3781 1.1494 1.1494 1.7904 1.7904 1.4021
1.0980 1.0980 1.1061 1.1061 0.8241 0.8241 0.9248 0.9248 0.8017 0.8017
0.7386 0.7386 0.5736 0.5736 0.5554 0.5554 0.5639 0.5639 0.4899 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -23000.60805924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60995556
PAW double counting = 18905.15791440 -18760.72867847
entropy T*S EENTRO = 0.04835675
eigenvalues EBANDS = -2145.86869990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19064910 eV
energy without entropy = -383.23900585 energy(sigma->0) = -383.20676801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.1496793E-02 (-0.9419612E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1652257 magnetization
Broyden mixing:
rms(total) = 0.10673E-01 rms(broyden)= 0.10636E-01
rms(prec ) = 0.11099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3440
7.2204 3.1891 3.1891 3.2984 2.3410 1.9279 1.1275 1.1275 1.5244 1.5244
1.1328 1.1328 1.0795 1.0795 0.8352 0.8352 0.9378 0.9378 0.7837 0.7837
0.7331 0.7331 0.5735 0.5735 0.5537 0.5537 0.5572 0.5572 0.4911 0.1629
0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -23002.88863328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61752729
PAW double counting = 18911.66168272 -18767.23861028
entropy T*S EENTRO = 0.05663873
eigenvalues EBANDS = -2143.59631927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18915230 eV
energy without entropy = -383.24579103 energy(sigma->0) = -383.20803188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5678961E-03 (-0.6576262E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1646829 magnetization
Broyden mixing:
rms(total) = 0.59971E-02 rms(broyden)= 0.59852E-02
rms(prec ) = 0.63618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3086
7.2284 3.2482 3.2482 3.2807 2.3335 1.8576 1.1149 1.1149 1.5674 1.5674
1.1354 1.1354 1.0819 1.0819 0.8477 0.8477 0.9255 0.9255 0.7744 0.7744
0.7377 0.7377 0.5735 0.5735 0.5537 0.5537 0.5588 0.5588 0.4907 0.0593
0.1635 0.2232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -23003.04339161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61777317
PAW double counting = 18912.12353609 -18767.70083522
entropy T*S EENTRO = 0.05668578
eigenvalues EBANDS = -2143.44205021
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18972020 eV
energy without entropy = -383.24640598 energy(sigma->0) = -383.20861546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.9781071E-04 (-0.3115704E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1645473 magnetization
Broyden mixing:
rms(total) = 0.71385E-02 rms(broyden)= 0.71354E-02
rms(prec ) = 0.77393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
7.2179 3.3497 3.3497 3.2489 2.3536 1.8213 1.8213 1.1024 1.1024 1.3442
1.1540 1.1540 1.0935 1.0935 0.8634 0.8634 0.9290 0.9290 0.7574 0.7574
0.7136 0.7136 0.5735 0.5735 0.5535 0.5535 0.5575 0.5575 0.4899 0.1556
0.1556 0.1636 0.3310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -23003.16945645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61826274
PAW double counting = 18912.25788826 -18767.83535654
entropy T*S EENTRO = 0.05665576
eigenvalues EBANDS = -2143.31637357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18981801 eV
energy without entropy = -383.24647376 energy(sigma->0) = -383.20870326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.7934985E-03 (-0.3089846E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1640198 magnetization
Broyden mixing:
rms(total) = 0.17401E-01 rms(broyden)= 0.17380E-01
rms(prec ) = 0.19501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
7.4136 3.3919 3.3919 3.3898 2.2490 2.0383 1.0969 1.0969 1.6744 1.6744
1.1676 1.1676 0.7928 0.7928 0.9846 0.9846 0.9962 0.9962 0.3021 0.8379
0.8379 0.7009 0.7009 0.5731 0.5731 0.5656 0.5656 0.5491 0.5491 0.5205
0.4939 0.1940 0.1940 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -23003.62524267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61998773
PAW double counting = 18913.29547651 -18768.87383985
entropy T*S EENTRO = 0.05646233
eigenvalues EBANDS = -2142.86201735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19061151 eV
energy without entropy = -383.24707383 energy(sigma->0) = -383.20943228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5821479E-03 (-0.4583071E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1639891 magnetization
Broyden mixing:
rms(total) = 0.21174E-01 rms(broyden)= 0.21169E-01
rms(prec ) = 0.23817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2511
7.4113 3.4016 3.4016 3.3917 2.2591 2.0560 1.6587 1.6587 1.0976 1.0976
1.1670 1.1670 0.9920 0.9920 0.9934 0.9934 0.8035 0.8035 0.8340 0.8340
0.7047 0.7047 0.5731 0.5731 0.5657 0.5657 0.5497 0.5497 0.5236 0.4931
0.2175 0.2175 0.1870 0.1870 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -23003.81636796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61782306
PAW double counting = 18912.81023968 -18768.38879270
entropy T*S EENTRO = 0.05634741
eigenvalues EBANDS = -2142.66900494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19119366 eV
energy without entropy = -383.24754106 energy(sigma->0) = -383.20997612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1127297E-03 (-0.3399487E-05)
number of electron 183.9999995 magnetization
augmentation part 6.1638718 magnetization
Broyden mixing:
rms(total) = 0.21377E-01 rms(broyden)= 0.21376E-01
rms(prec ) = 0.23998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2180
7.4098 3.4140 3.4140 3.3820 2.2422 2.0554 1.6604 1.6604 1.0977 1.0977
1.1684 1.1684 0.9910 0.9910 0.9911 0.9911 0.8048 0.8048 0.8362 0.8362
0.7050 0.7050 0.5731 0.5731 0.5658 0.5658 0.5499 0.5499 0.5254 0.4930
0.1762 0.1578 0.1578 0.1845 0.1845 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -23003.80976917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61803916
PAW double counting = 18912.86562729 -18768.44422178
entropy T*S EENTRO = 0.05635118
eigenvalues EBANDS = -2142.67566941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19108093 eV
energy without entropy = -383.24743211 energy(sigma->0) = -383.20986465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.3146080E-04 (-0.1048966E-06)
number of electron 183.9999995 magnetization
augmentation part 6.1638767 magnetization
Broyden mixing:
rms(total) = 0.21228E-01 rms(broyden)= 0.21228E-01
rms(prec ) = 0.23834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2101
7.4268 3.3222 3.3222 3.3516 2.1054 2.1054 1.7680 1.7680 1.1035 1.1035
1.1454 1.1454 0.9887 0.9887 0.9901 0.9901 0.7943 0.7943 0.4074 0.4074
0.8454 0.8454 0.7078 0.7078 0.5732 0.5732 0.5664 0.5664 0.5517 0.5517
0.5164 0.4946 0.3432 0.3432 0.1975 0.1975 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -23003.80707454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61797238
PAW double counting = 18912.86089113 -18768.43944937
entropy T*S EENTRO = 0.05635165
eigenvalues EBANDS = -2142.67830250
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19104946 eV
energy without entropy = -383.24740112 energy(sigma->0) = -383.20983335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3213214E-03 (-0.3876702E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1641288 magnetization
Broyden mixing:
rms(total) = 0.16570E-01 rms(broyden)= 0.16566E-01
rms(prec ) = 0.18606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2067
7.4627 2.9304 2.9304 3.2950 2.2688 2.1507 2.1507 1.1316 1.1316 1.4818
0.6001 0.6001 1.1287 1.1287 1.0292 1.0292 1.0367 1.0367 0.7021 0.7021
0.7312 0.7312 0.8265 0.8265 0.7095 0.7095 0.5730 0.5730 0.5671 0.5671
0.5474 0.5474 0.4933 0.4758 0.4758 0.2041 0.2041 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -23003.68197879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61645499
PAW double counting = 18911.57711380 -18767.15466462
entropy T*S EENTRO = 0.05641751
eigenvalues EBANDS = -2142.80263283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19072814 eV
energy without entropy = -383.24714565 energy(sigma->0) = -383.20953398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9011193E-03 (-0.9218238E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1641292 magnetization
Broyden mixing:
rms(total) = 0.21900E-01 rms(broyden)= 0.21896E-01
rms(prec ) = 0.24882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
7.5024 3.0238 2.5279 2.5279 1.8694 1.8694 2.4065 1.3735 1.3735 1.0790
1.0790 1.4289 0.6841 0.6841 1.1654 1.1654 1.0237 1.0237 0.9884 0.9884
0.7756 0.7756 0.8330 0.8330 0.7268 0.7268 0.5733 0.5733 0.5538 0.5538
0.5623 0.5623 0.5665 0.4940 0.4387 0.4387 0.2045 0.2045 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -23003.93781149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61488082
PAW double counting = 18910.47629143 -18766.05225672
entropy T*S EENTRO = 0.05644246
eigenvalues EBANDS = -2142.54773756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19162926 eV
energy without entropy = -383.24807173 energy(sigma->0) = -383.21044342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3469610E-05 (-0.1676196E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1644530 magnetization
Broyden mixing:
rms(total) = 0.21236E-01 rms(broyden)= 0.21235E-01
rms(prec ) = 0.24243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1731
7.5217 3.1159 2.1169 2.1169 2.4080 2.4080 2.2809 1.1896 1.1896 1.7453
1.1386 1.1386 0.6464 0.6464 1.0988 1.0988 0.3739 1.0083 1.0083 0.9818
0.9818 0.7584 0.7584 0.8727 0.8727 0.7310 0.7310 0.5733 0.5733 0.5979
0.5543 0.5543 0.5570 0.5570 0.4935 0.4753 0.4753 0.2044 0.2044 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -23003.97383153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61248883
PAW double counting = 18908.88312781 -18764.45699123
entropy T*S EENTRO = 0.05661941
eigenvalues EBANDS = -2142.51160089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19162579 eV
energy without entropy = -383.24824521 energy(sigma->0) = -383.21049893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.7370358E-03 (-0.1575199E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1648468 magnetization
Broyden mixing:
rms(total) = 0.13188E-01 rms(broyden)= 0.13172E-01
rms(prec ) = 0.14912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1486
7.5263 3.1212 1.9599 1.9599 2.3997 2.3997 2.2199 1.2583 1.2583 1.7466
1.1283 1.1283 0.6968 0.6968 1.0982 1.0982 1.0285 1.0285 0.9404 0.9404
0.8978 0.8978 0.7496 0.7496 0.3561 0.3561 0.7262 0.7262 0.5733 0.5733
0.6195 0.5526 0.5526 0.5538 0.5538 0.4933 0.4780 0.4780 0.2044 0.2044
0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -23003.69577580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61071068
PAW double counting = 18907.81644956 -18763.38958596
entropy T*S EENTRO = 0.05668390
eigenvalues EBANDS = -2142.78793294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19088876 eV
energy without entropy = -383.24757266 energy(sigma->0) = -383.20978339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4808602E-04 (-0.2131452E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1649527 magnetization
Broyden mixing:
rms(total) = 0.11149E-01 rms(broyden)= 0.11145E-01
rms(prec ) = 0.12523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1238
7.5291 3.1287 2.0104 2.0104 2.3965 2.3965 2.1945 1.7630 1.2248 1.2248
1.1503 1.1503 0.6779 0.6779 1.0967 1.0967 1.0265 1.0265 0.9503 0.9503
0.8898 0.8898 0.7500 0.7500 0.2354 0.7267 0.7267 0.2744 0.2744 0.5733
0.5733 0.6227 0.5523 0.5523 0.5539 0.5539 0.4932 0.4758 0.4758 0.2044
0.2044 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -23003.62029300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61027861
PAW double counting = 18907.62533606 -18763.19821461
entropy T*S EENTRO = 0.05676229
eigenvalues EBANDS = -2142.86336800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19093684 eV
energy without entropy = -383.24769914 energy(sigma->0) = -383.20985761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1073992E-04 (-0.2699193E-05)
number of electron 183.9999995 magnetization
augmentation part 6.1650180 magnetization
Broyden mixing:
rms(total) = 0.10717E-01 rms(broyden)= 0.10717E-01
rms(prec ) = 0.11953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1120
7.5337 3.1299 2.0235 2.0235 2.4066 2.4066 2.1697 1.7610 1.2133 1.2133
1.1637 1.1637 0.6691 0.6691 1.1003 1.1003 0.4822 1.0315 1.0315 0.9448
0.9448 0.8891 0.8891 0.7485 0.7485 0.7256 0.7256 0.3772 0.3772 0.5733
0.5733 0.6199 0.5525 0.5525 0.5536 0.5536 0.4933 0.4791 0.4791 0.2044
0.2044 0.1509 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -23003.59087274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61011676
PAW double counting = 18907.48353001 -18763.05635765
entropy T*S EENTRO = 0.05676931
eigenvalues EBANDS = -2142.89269508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19094758 eV
energy without entropy = -383.24771689 energy(sigma->0) = -383.20987069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1324617E-05 (-0.5494804E-06)
number of electron 183.9999995 magnetization
augmentation part 6.1650180 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16655.95685620
-Hartree energ DENC = -23003.57886493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61002235
PAW double counting = 18907.42218927 -18762.99497527
entropy T*S EENTRO = 0.05677616
eigenvalues EBANDS = -2142.90465828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19094891 eV
energy without entropy = -383.24772506 energy(sigma->0) = -383.20987429
--------------------------------------------------------------------------------------------------------
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 -56.9909 2 -57.1102 3 -57.0406 4 -58.0351 5 -57.8539
6 -58.3945 7 -92.6967 8 -92.8153 9 -93.1022 10 -92.9889
11 -92.9565 12 -93.5699 13 -94.0252 14 -93.4179 15 -93.0419
16 -93.1362 17 -78.9913 18 -79.6158 19 -79.7688 20 -79.4496
21 -79.9446 22 -80.1073 23 -81.1398 24 -80.6594 25 -72.1511
26 -72.3468 27 -72.5192 28 -72.1675 29 -72.6301 30 -72.4022
31 -41.1682 32 -41.0691 33 -43.1158 34 -40.9422 35 -40.9139
36 -40.9630 37 -41.0135 38 -40.9894 39 -41.0039 40 -44.1182
41 -43.7920 42 -39.8836 43 -39.7931 44 -39.9970 45 -39.9906
46 -39.9130 47 -39.9778 48 -43.0354 49 -43.0635 50 -43.1908
51 -43.2082 52 -42.0699 53 -42.0398 54 -43.7484 55 -41.6083
56 -41.5561 57 -41.6615 58 -42.2174 59 -42.1917 60 -42.1698
61 -45.4076 62 -45.1066 63 -40.1457 64 -40.0934 65 -40.1002
66 -40.0703 67 -40.0740 68 -40.0768 69 -43.3770 70 -43.3402
71 -43.1163 72 -43.1351
E-fermi : -5.3554 XC(G=0): -1.0640 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6585 2.00000
2 -25.0063 2.00000
3 -24.5255 2.00000
4 -24.2460 2.00000
5 -23.9730 2.00000
6 -23.8508 2.00000
7 -23.6712 2.00000
8 -23.2782 2.00000
9 -20.8026 2.00000
10 -20.6795 2.00000
11 -20.5463 2.00000
12 -20.4939 2.00000
13 -19.7973 2.00000
14 -19.7000 2.00000
15 -17.6633 2.00000
16 -17.1157 2.00000
17 -16.7042 2.00000
18 -16.6463 2.00000
19 -16.1386 2.00000
20 -15.8266 2.00000
21 -14.3353 2.00000
22 -13.8440 2.00000
23 -13.4431 2.00000
24 -13.2402 2.00000
25 -12.9977 2.00000
26 -12.9185 2.00000
27 -12.7047 2.00000
28 -12.6106 2.00000
29 -12.1960 2.00000
30 -12.1450 2.00000
31 -11.7784 2.00000
32 -11.6726 2.00000
33 -11.6114 2.00000
34 -11.5439 2.00000
35 -11.4540 2.00000
36 -11.3808 2.00000
37 -10.9719 2.00000
38 -10.6164 2.00000
39 -10.4723 2.00000
40 -10.4143 2.00000
41 -10.2723 2.00000
42 -10.1759 2.00000
43 -9.8763 2.00000
44 -9.8111 2.00000
45 -9.7504 2.00000
46 -9.6937 2.00000
47 -9.5985 2.00000
48 -9.5659 2.00000
49 -9.4604 2.00000
50 -9.4414 2.00000
51 -9.2799 2.00000
52 -9.1945 2.00000
53 -9.1554 2.00000
54 -9.0192 2.00000
55 -8.9107 2.00000
56 -8.8271 2.00000
57 -8.7840 2.00000
58 -8.7666 2.00000
59 -8.5564 2.00000
60 -8.5502 2.00000
61 -8.5194 2.00000
62 -8.4869 2.00000
63 -8.4206 2.00000
64 -8.3348 2.00000
65 -8.2312 2.00000
66 -8.1573 2.00000
67 -7.9815 2.00000
68 -7.8090 2.00000
69 -7.7984 2.00000
70 -7.6467 2.00000
71 -7.5515 2.00000
72 -7.4634 2.00000
73 -7.4150 2.00000
74 -7.2963 2.00000
75 -7.2650 2.00000
76 -7.2543 2.00000
77 -7.1697 2.00000
78 -7.0997 2.00000
79 -6.9933 2.00000
80 -6.8023 2.00000
81 -6.6927 2.00000
82 -6.4894 2.00000
83 -6.3863 2.00000
84 -6.3431 2.00000
85 -6.2457 2.00000
86 -6.2238 2.00000
87 -6.0945 2.00000
88 -5.7643 2.01381
89 -5.5721 2.06351
90 -5.5561 2.05099
91 -5.5394 2.02941
92 -5.4759 1.84228
93 -1.1156 -0.00000
94 -0.5992 -0.00000
95 -0.4347 -0.00000
96 -0.3835 -0.00000
97 -0.3296 -0.00000
98 -0.2197 -0.00000
99 -0.1197 -0.00000
100 0.1010 0.00000
101 0.1274 0.00000
102 0.1443 0.00000
103 0.1920 0.00000
104 0.2777 0.00000
105 0.3206 0.00000
106 0.3670 0.00000
107 0.4195 0.00000
108 0.4417 0.00000
109 0.4944 0.00000
110 0.5246 0.00000
111 0.5496 0.00000
112 0.5834 0.00000
113 0.6028 0.00000
114 0.6275 0.00000
115 0.6964 0.00000
116 0.7077 0.00000
117 0.7226 0.00000
118 0.7629 0.00000
119 0.8062 0.00000
120 0.8424 0.00000
121 0.8789 0.00000
122 0.8894 0.00000
123 0.9287 0.00000
124 0.9567 0.00000
125 0.9745 0.00000
126 1.0128 0.00000
127 1.0334 0.00000
128 1.0663 0.00000
129 1.0697 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
10.144 13.488 0.000 -0.003 -0.001 -0.002 0.009 0.004
13.488 17.934 0.001 -0.004 -0.002 -0.002 0.013 0.006
0.000 0.001 -4.285 -0.002 0.002 8.385 0.004 -0.003
-0.003 -0.004 -0.002 -4.280 -0.002 0.004 8.376 0.004
-0.001 -0.002 0.002 -0.002 -4.278 -0.003 0.004 8.372
-0.002 -0.002 8.385 0.004 -0.003 -18.541 -0.008 0.005
0.009 0.013 0.004 8.376 0.004 -0.008 -18.524 -0.007
0.004 0.006 -0.003 0.004 8.372 0.005 -0.007 -18.516
total augmentation occupancy for first ion, spin component: 1
7.336 -3.120 0.048 -0.171 -0.090 0.006 -0.026 -0.014
-3.120 1.353 -0.034 0.137 0.070 -0.003 0.015 0.008
0.048 -0.034 1.598 -0.004 -0.002 0.140 0.004 -0.003
-0.171 0.137 -0.004 1.600 -0.012 0.004 0.130 0.003
-0.090 0.070 -0.002 -0.012 1.606 -0.003 0.003 0.126
0.006 -0.003 0.140 0.004 -0.003 0.012 0.001 -0.001
-0.026 0.015 0.004 0.130 0.003 0.001 0.011 0.000
-0.014 0.008 -0.003 0.003 0.126 -0.001 0.000 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 4437.97006 6090.06528 6127.90923 1463.16206 990.72944 -2212.02902
Hartree 6182.12805 8145.13790 8673.13846 1203.13542 822.36508 -2026.43088
E(xc) -723.25263 -723.93523 -725.33332 0.79100 0.39486 -0.22037
Local -12554.59185-16212.19104-16836.49740 -2639.30336 -1785.76593 4242.16034
n-local -66.72948 -62.26567 -66.83584 -0.04710 0.40966 0.50591
augment 8.41096 9.70517 13.54500 -1.34826 -1.11620 -0.04990
Kinetic 2696.63211 2728.42059 2789.49083 -23.33433 -27.59031 -4.36531
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6700321 -12.3002522 -11.8203018 3.0554282 -0.5733912 -0.4292203
in kB -1.1873971 -2.1896873 -2.1042466 0.5439264 -0.1020749 -0.0764097
external PRESSURE = -1.8271103 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
-----------------------------------------------------------------------------------------------
0.125E+03 -.398E+02 0.113E+03 -.123E+03 0.393E+02 -.111E+03 -.139E+01 0.451E+00 -.298E+01 0.847E-02 -.408E-01 0.161E+00
0.654E+01 0.153E+03 -.803E+02 -.763E+01 -.151E+03 0.794E+02 0.108E+01 -.302E+01 0.942E+00 -.270E-02 0.211E+00 -.774E-01
0.518E+02 0.135E+03 0.316E+02 -.526E+02 -.133E+03 -.312E+02 0.595E+00 -.240E+01 -.452E+00 -.960E-01 0.867E-01 0.438E-01
-.205E+03 -.118E+02 0.566E+02 0.203E+03 0.116E+02 -.543E+02 0.241E+01 0.181E+00 -.226E+01 -.269E-01 0.375E-02 0.532E-02
-.115E+03 0.662E+02 -.176E+03 0.114E+03 -.655E+02 0.173E+03 0.599E+00 -.722E+00 0.283E+01 -.399E-01 0.140E-01 0.371E-02
-.135E+03 -.982E+02 -.142E+03 0.134E+03 0.976E+02 0.139E+03 0.969E+00 0.652E+00 0.253E+01 -.187E-01 -.403E-02 0.203E-02
0.409E+02 0.239E+02 -.469E+01 -.371E+02 -.249E+02 0.428E+01 -.388E+01 0.961E+00 0.504E+00 0.907E-01 0.223E-01 -.497E-01
0.776E+02 0.985E+01 0.489E+02 -.794E+02 -.128E+02 -.499E+02 0.199E+01 0.294E+01 0.947E+00 -.118E+00 -.303E-01 0.421E-01
0.178E+03 -.141E+03 -.237E+02 -.180E+03 0.143E+03 0.245E+02 0.188E+01 -.223E+01 -.705E+00 0.148E+00 0.692E-01 -.335E-01
0.644E+02 0.702E+02 -.138E+03 -.640E+02 -.711E+02 0.140E+03 -.444E+00 0.963E+00 -.228E+01 0.564E-01 -.142E-01 0.456E-01
0.931E+02 0.178E+03 0.808E+00 -.931E+02 -.180E+03 -.183E+01 -.113E+00 0.218E+01 0.102E+01 0.627E-01 -.219E-01 -.712E-02
-.142E+03 0.175E+02 -.442E+02 0.144E+03 -.153E+02 0.472E+02 -.146E+01 -.249E+01 -.292E+01 -.394E-01 0.136E-01 0.120E-01
-.144E+03 -.761E+02 -.325E+02 0.148E+03 0.749E+02 0.347E+02 -.315E+01 0.118E+01 -.223E+01 -.217E-01 -.543E-02 0.721E-02
-.104E+02 0.455E+02 0.185E+03 0.911E+01 -.471E+02 -.189E+03 0.132E+01 0.173E+01 0.393E+01 -.318E-01 0.393E-01 -.251E-03
0.383E+02 0.135E+03 -.698E+02 -.401E+02 -.136E+03 0.713E+02 0.181E+01 0.119E+01 -.161E+01 -.174E-01 0.210E-01 0.414E-01
-.142E+03 0.157E+03 -.507E+02 0.144E+03 -.158E+03 0.517E+02 -.168E+01 0.992E+00 -.989E+00 -.124E-01 -.456E-02 0.211E-01
0.949E+02 -.207E+03 -.281E+03 -.121E+03 0.215E+03 0.308E+03 0.265E+02 -.739E+01 -.266E+02 0.317E-01 -.184E+00 -.230E+00
0.176E+03 -.674E+02 0.644E+02 -.177E+03 0.654E+02 -.790E+02 0.224E+00 0.190E+01 0.146E+02 0.402E+00 0.114E+00 -.331E-01
0.785E+01 -.184E+03 -.236E+03 -.371E+02 0.185E+03 0.255E+03 0.295E+02 -.140E+01 -.190E+02 -.181E+00 -.973E-01 -.721E-01
0.146E+03 -.243E+03 0.265E+03 -.177E+03 0.262E+03 -.277E+03 0.312E+02 -.190E+02 0.112E+02 -.121E+00 -.109E+00 0.111E+00
0.302E+02 -.451E+02 0.215E+02 -.600E+02 0.284E+02 -.204E+02 0.300E+02 0.171E+02 -.114E+01 -.894E-01 -.481E-02 0.220E-01
-.125E+03 0.808E+02 0.101E+03 0.129E+03 -.829E+02 -.995E+02 -.328E+01 0.214E+01 -.158E+01 -.580E-01 0.516E-01 0.137E-01
0.546E+02 -.272E+03 0.373E+02 -.664E+02 0.245E+03 -.391E+02 0.119E+02 0.273E+02 0.175E+01 -.494E-01 -.193E-01 0.988E-02
-.236E+03 -.216E+03 0.194E+03 0.229E+03 0.205E+03 -.231E+03 0.678E+01 0.110E+02 0.363E+02 -.185E-01 0.116E-02 0.649E-02
0.136E+03 0.510E+02 -.537E+02 -.135E+03 -.519E+02 0.540E+02 -.735E+00 0.841E+00 -.336E+00 0.161E+00 0.401E-01 0.396E-02
0.149E+03 0.103E+03 0.161E+03 -.150E+03 -.118E+03 -.160E+03 0.129E+01 0.151E+02 -.131E+01 0.606E-01 0.268E-01 -.519E-01
0.197E+03 -.209E+02 -.108E+03 -.193E+03 0.118E+02 0.119E+03 -.409E+01 0.904E+01 -.114E+02 -.276E-01 0.302E-01 0.395E-01
-.614E+02 0.135E+03 0.321E+02 0.615E+02 -.136E+03 -.328E+02 -.148E+00 0.941E+00 0.727E+00 -.227E-01 0.453E-01 0.286E-01
-.253E+03 0.631E+02 0.568E+02 0.256E+03 -.744E+02 -.516E+02 -.306E+01 0.113E+02 -.514E+01 -.512E-02 0.166E-01 -.229E-02
0.756E+02 0.175E+03 0.779E+02 -.811E+02 -.179E+03 -.649E+02 0.554E+01 0.440E+01 -.130E+02 -.243E-01 0.760E-03 -.240E-01
0.426E+02 0.352E+02 0.711E+02 -.441E+02 -.386E+02 -.750E+02 0.135E+01 0.342E+01 0.379E+01 0.173E-01 0.234E-01 0.492E-01
0.544E+02 -.730E+02 0.391E+02 -.567E+02 0.778E+02 -.404E+02 0.218E+01 -.469E+01 0.128E+01 0.209E-01 -.407E-01 0.319E-01
-.582E+02 -.650E+02 -.354E+02 0.656E+02 0.681E+02 0.343E+02 -.737E+01 -.314E+01 0.106E+01 -.269E-01 -.303E-01 -.243E-01
0.168E+02 0.757E+02 0.276E+02 -.181E+02 -.795E+02 -.312E+02 0.125E+01 0.379E+01 0.357E+01 0.131E-01 0.482E-01 0.841E-02
0.208E+02 0.450E+02 -.710E+02 -.231E+02 -.464E+02 0.756E+02 0.228E+01 0.137E+01 -.466E+01 0.185E-01 0.335E-01 -.324E-01
-.479E+02 0.371E+02 -.350E+02 0.532E+02 -.373E+02 0.358E+02 -.530E+01 0.153E+00 -.768E+00 -.292E-01 0.317E-01 -.169E-01
-.270E+02 0.294E+02 0.174E+01 0.328E+02 -.287E+02 -.197E+01 -.563E+01 -.991E+00 0.225E+00 -.185E-01 0.111E-01 0.645E-02
0.305E+02 0.490E+02 0.659E+02 -.320E+02 -.514E+02 -.707E+02 0.133E+01 0.229E+01 0.472E+01 -.141E-01 0.171E-01 0.128E-01
0.119E+02 0.675E+02 -.420E+02 -.131E+02 -.711E+02 0.462E+02 0.984E+00 0.347E+01 -.408E+01 -.202E-01 0.211E-01 0.482E-02
-.781E+02 -.549E+02 -.519E+02 0.859E+02 0.573E+02 0.529E+02 -.778E+01 -.246E+01 -.108E+01 -.169E-01 -.938E-02 -.617E-02
-.575E+02 -.364E+02 0.697E+02 0.652E+02 0.365E+02 -.722E+02 -.781E+01 -.223E+00 0.245E+01 -.109E-01 -.853E-02 0.108E-01
0.273E+02 -.499E+02 -.383E+02 -.273E+02 0.518E+02 0.408E+02 0.468E-01 -.187E+01 -.246E+01 0.259E-01 0.125E-01 -.466E-02
0.551E+02 -.405E+02 0.319E+02 -.569E+02 0.416E+02 -.341E+02 0.179E+01 -.118E+01 0.224E+01 0.193E-01 0.157E-01 -.721E-02
0.235E+02 0.527E+02 -.279E+02 -.240E+02 -.557E+02 0.284E+02 0.421E+00 0.304E+01 -.493E+00 0.629E-02 -.159E-01 0.108E-01
-.609E+01 -.661E+01 -.516E+02 0.807E+01 0.781E+01 0.537E+02 -.199E+01 -.120E+01 -.209E+01 0.213E-01 0.546E-02 0.118E-01
-.108E+02 0.554E+02 -.225E+01 0.134E+02 -.570E+02 0.245E+01 -.269E+01 0.153E+01 -.189E+00 0.268E-01 -.215E-02 0.657E-03
0.491E+02 0.504E+02 -.476E+01 -.514E+02 -.522E+02 0.556E+01 0.231E+01 0.188E+01 -.803E+00 -.429E-02 -.169E-01 0.105E-02
-.293E+02 -.333E+01 0.685E+02 0.350E+02 0.532E+01 -.724E+02 -.575E+01 -.201E+01 0.386E+01 0.281E-01 0.118E-01 -.136E-01
0.893E+02 -.228E+02 0.490E+02 -.952E+02 0.260E+02 -.513E+02 0.595E+01 -.325E+01 0.239E+01 -.756E-02 0.110E-01 -.153E-01
0.344E+02 -.796E+02 -.319E+02 -.345E+02 0.866E+02 0.336E+02 0.167E+00 -.700E+01 -.168E+01 -.167E-02 0.240E-01 0.925E-02
0.940E+02 0.172E+02 0.232E+02 -.999E+02 -.191E+02 -.267E+02 0.596E+01 0.199E+01 0.348E+01 -.217E-01 -.197E-02 -.477E-02
-.101E+03 0.156E+02 -.616E+01 0.105E+03 -.172E+02 0.726E+01 -.479E+01 0.169E+01 -.122E+01 -.560E-02 0.218E-02 0.109E-02
-.374E+02 -.719E+01 0.844E+02 0.372E+02 0.721E+01 -.896E+02 0.398E+00 0.146E-01 0.522E+01 -.613E-02 0.118E-02 0.132E-02
0.102E+01 -.800E+02 0.104E+02 -.186E+00 0.868E+02 -.109E+02 -.822E+00 -.707E+01 0.484E+00 -.121E-01 -.393E-02 0.281E-02
-.777E+02 0.401E+02 -.398E+02 0.821E+02 -.427E+02 0.401E+02 -.458E+01 0.268E+01 -.390E+00 -.865E-02 0.426E-02 0.192E-02
0.178E+02 0.534E+02 -.559E+02 -.216E+02 -.568E+02 0.573E+02 0.390E+01 0.343E+01 -.143E+01 -.833E-02 0.625E-02 -.443E-03
-.258E+02 -.271E+02 -.783E+02 0.259E+02 0.309E+02 0.820E+02 -.356E-01 -.388E+01 -.366E+01 -.868E-02 0.136E-03 -.180E-02
-.172E+02 -.778E+02 -.417E+02 0.165E+02 0.829E+02 0.431E+02 0.770E+00 -.513E+01 -.139E+01 -.382E-02 -.234E-02 0.717E-04
-.885E+02 -.609E+01 -.336E+02 0.938E+02 0.496E+01 0.344E+02 -.523E+01 0.113E+01 -.735E+00 -.488E-02 0.151E-04 0.561E-03
-.193E+01 0.629E+01 -.720E+02 -.833E+00 -.926E+01 0.755E+02 0.277E+01 0.298E+01 -.355E+01 -.479E-02 -.442E-03 -.709E-03
0.386E+02 -.126E+03 0.953E+01 -.417E+02 0.134E+03 -.100E+02 0.311E+01 -.773E+01 0.467E+00 -.622E-02 -.343E-02 0.125E-02
-.844E+02 -.970E+02 -.179E+02 0.893E+02 0.103E+03 0.210E+02 -.476E+01 -.622E+01 -.304E+01 -.130E-02 0.153E-02 0.138E-02
0.362E+02 0.110E+02 0.456E+02 -.391E+02 -.110E+02 -.465E+02 0.295E+01 0.610E-01 0.915E+00 -.871E-02 0.104E-01 0.123E-02
-.316E+02 -.358E+01 0.642E+02 0.334E+02 0.422E+01 -.666E+02 -.180E+01 -.637E+00 0.241E+01 -.592E-02 0.773E-02 -.347E-02
-.121E+02 0.535E+02 -.349E+02 0.133E+02 -.556E+02 0.368E+02 -.117E+01 0.211E+01 -.190E+01 -.128E-02 -.263E-02 0.112E-01
0.358E+02 0.182E+02 -.234E+02 -.382E+02 -.166E+02 0.248E+02 0.232E+01 -.157E+01 -.138E+01 -.942E-02 0.113E-01 0.102E-01
-.373E+02 0.245E+02 -.494E+02 0.379E+02 -.242E+02 0.524E+02 -.568E+00 -.223E+00 -.301E+01 -.212E-02 0.641E-03 0.889E-02
-.322E+02 0.596E+02 0.875E+01 0.325E+02 -.625E+02 -.959E+01 -.275E+00 0.293E+01 0.846E+00 0.835E-03 -.687E-02 0.904E-03
-.760E+02 -.476E+02 -.250E+02 0.789E+02 0.533E+02 0.283E+02 -.293E+01 -.574E+01 -.327E+01 0.441E-02 0.127E-01 0.582E-02
-.477E+02 0.640E+01 0.875E+02 0.484E+02 -.604E+01 -.947E+02 -.699E+00 -.358E+00 0.719E+01 0.101E-02 0.310E-02 -.142E-01
0.608E+02 -.488E+01 0.606E+02 -.656E+02 0.808E+01 -.648E+02 0.481E+01 -.321E+01 0.427E+01 -.153E-01 0.867E-02 -.113E-01
-.305E+02 0.776E+02 0.504E+02 0.342E+02 -.826E+02 -.539E+02 -.362E+01 0.509E+01 0.353E+01 0.375E-02 -.126E-01 -.995E-02
-----------------------------------------------------------------------------------------------
-.103E+03 -.515E+02 0.738E+01 -.114E-12 -.526E-12 -.369E-12 0.104E+03 0.510E+02 -.744E+01 -.789E-01 0.451E+00 0.792E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.12691 11.62972 6.17215 0.063964 -0.019444 0.000935
11.01871 9.38714 8.34909 -0.009318 -0.036014 0.013856
13.78657 10.09953 5.88923 -0.301562 0.245511 0.033727
18.66655 12.24020 5.26919 -0.065416 -0.007800 0.030822
17.63199 10.33975 7.56076 0.013980 0.043237 0.005428
18.94783 14.34176 7.58581 0.043527 0.019917 0.024347
10.45110 11.09190 7.82916 -0.018977 0.027998 0.040231
12.97655 11.78940 6.10938 0.074370 -0.028839 -0.058962
7.29240 11.14736 8.34196 0.016498 0.067069 -0.011929
6.02888 9.41928 10.46683 0.016371 -0.016142 0.024812
6.71872 8.23115 7.72839 0.007841 -0.018813 -0.011592
17.35014 11.02155 5.83769 0.463242 -0.290402 0.077736
18.43298 14.00686 5.82525 0.112675 -0.026454 -0.047808
17.11081 8.49363 3.74601 0.051517 0.104355 0.088006
16.17482 5.79713 4.73661 0.037976 0.026545 -0.038403
19.12162 6.41567 4.76167 -0.008449 0.035807 -0.013845
10.84621 12.22636 8.96944 -0.048249 -0.000127 0.029219
8.79949 11.05307 7.72418 -0.059722 -0.047556 0.023012
13.38119 12.51515 7.58078 0.014769 -0.129502 0.036655
13.34772 12.85895 4.87922 -0.023679 -0.133515 -0.048562
15.95169 11.90073 5.76182 0.080874 0.408573 -0.008303
17.31082 9.71996 4.83393 -0.090508 0.045784 -0.107757
16.78516 14.33890 5.65169 0.139079 0.007795 -0.004725
19.23591 14.99902 4.77281 0.092629 0.098495 -0.086484
6.70113 9.58432 8.85480 -0.027489 -0.009387 0.004087
6.53560 8.65169 6.07066 -0.018018 0.015726 0.001134
4.51544 10.19882 10.77119 -0.002324 0.008178 -0.018831
17.48509 6.92648 4.38497 -0.035428 0.048160 0.036767
20.35237 7.33977 3.99363 0.015269 0.008671 -0.002579
15.46099 4.93463 3.43020 -0.007203 -0.003585 -0.003302
10.84980 10.90957 5.38590 -0.099370 -0.014919 -0.038530
10.67520 12.60021 5.91353 -0.059441 0.043467 -0.017133
11.74213 12.59230 8.82190 0.014577 -0.005221 -0.008118
10.76042 8.61449 7.60868 -0.003973 -0.007764 0.001925
10.54669 9.11091 9.30504 -0.005799 -0.004690 -0.002944
12.10890 9.36190 8.49906 -0.016087 0.005935 0.013468
14.85455 10.26426 5.85406 0.108776 -0.227957 -0.006526
13.50190 9.64003 4.93581 -0.190266 -0.105027 -0.064887
13.57655 9.40794 6.71038 -0.216315 -0.109524 0.061577
14.30508 12.79756 7.68799 -0.055591 -0.121757 -0.057323
14.28202 12.87123 4.60615 -0.138950 -0.171064 0.012103
7.24053 12.03122 9.54544 -0.017247 0.001727 0.014837
6.42537 11.70902 7.26812 -0.029398 -0.001883 -0.003201
5.82801 7.95777 10.68152 0.000555 0.006105 -0.002125
6.97513 10.00265 11.45739 0.005432 0.004850 -0.011423
8.01572 7.49935 7.81603 -0.000145 0.003562 0.005966
5.59023 7.33920 8.12740 -0.002551 0.012764 -0.002066
7.34595 8.94820 5.53226 0.001738 -0.000213 0.005028
5.69691 9.12378 5.74035 0.012961 -0.003356 0.006234
4.49236 11.19157 10.99325 0.006259 0.001934 0.000239
3.67545 9.92451 10.26609 0.007751 -0.000923 0.004674
19.68416 11.89032 5.53477 -0.161300 0.138085 -0.123754
18.57588 12.24465 4.16409 0.179541 0.028153 0.097736
16.10483 12.88795 5.69340 -0.003703 -0.288354 0.024412
18.58898 9.79158 7.63191 -0.118180 0.089086 -0.036759
16.82894 9.63985 7.84632 0.032383 0.059393 -0.059907
17.64345 11.15093 8.30637 0.030311 -0.037682 0.018945
18.78900 15.39697 7.85572 0.004928 0.018250 0.022287
20.01457 14.11207 7.72341 0.035818 0.002288 0.051390
18.37755 13.72876 8.30010 0.003352 0.000312 -0.022529
16.44643 15.24639 5.60339 0.077522 -0.004978 -0.014062
19.77455 15.70710 5.15004 0.101188 0.150888 0.004365
15.68251 8.44693 3.30971 0.013791 0.033529 0.037573
17.98654 8.80497 2.57683 -0.019229 0.013908 0.045008
16.77514 4.78072 5.65292 -0.009253 0.017392 -0.006869
15.07100 6.55737 5.38449 -0.009769 0.002616 0.001381
19.40088 6.53697 6.22395 0.006561 0.000415 0.005685
19.23713 4.98705 4.33904 -0.007820 0.013692 0.000197
20.75460 8.15389 4.44831 -0.004061 -0.007394 -0.003959
20.44292 7.39778 2.98311 -0.007604 0.003436 0.008952
14.79195 5.39571 2.81778 0.010079 -0.005868 0.013039
15.98239 4.22324 2.92277 -0.005706 0.022547 0.017400
-----------------------------------------------------------------------------------
total drift: 0.020031 -0.048377 0.010684
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1909489079 eV
energy without entropy= -383.2477250643 energy(sigma->0) = -383.20987429
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.499 0.013 2.184
2 0.672 1.502 0.017 2.192
3 0.675 1.515 0.018 2.208
4 0.670 1.489 0.013 2.172
5 0.671 1.499 0.017 2.187
6 0.671 1.507 0.017 2.196
7 0.667 0.958 0.332 1.957
8 0.672 0.948 0.307 1.927
9 0.674 0.968 0.277 1.919
10 0.679 0.982 0.236 1.897
11 0.680 0.982 0.236 1.898
12 0.663 0.959 0.339 1.961
13 0.673 0.960 0.316 1.950
14 0.670 0.958 0.272 1.900
15 0.678 0.981 0.236 1.895
16 0.679 0.979 0.239 1.896
17 1.244 2.947 0.011 4.202
18 1.233 2.979 0.004 4.217
19 1.243 2.944 0.010 4.197
20 1.246 2.939 0.011 4.196
21 1.246 2.959 0.010 4.214
22 1.230 2.982 0.004 4.216
23 1.236 2.968 0.009 4.213
24 1.246 2.949 0.011 4.206
25 0.977 2.187 0.006 3.170
26 0.962 2.240 0.014 3.216
27 0.965 2.232 0.014 3.210
28 0.974 2.195 0.006 3.175
29 0.959 2.245 0.014 3.218
30 0.963 2.239 0.014 3.215
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.150 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.166 0.003 0.000 0.169
38 0.163 0.002 0.000 0.165
39 0.163 0.002 0.000 0.165
40 0.154 0.006 0.000 0.161
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.153 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 0.158 0.002 0.000 0.160
53 0.157 0.002 0.000 0.160
54 0.141 0.006 0.000 0.148
55 0.161 0.002 0.000 0.163
56 0.160 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
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 0.152 0.006 0.000 0.159
62 0.156 0.006 0.000 0.162
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 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 55.80 3.03 91.91
total amount of memory used by VASP MPI-rank0 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 388.329
User time (sec): 380.916
System time (sec): 7.413
Elapsed time (sec): 388.502
Maximum memory used (kb): 3051776.
Average memory used (kb): N/A
Minor page faults: 330643
Major page faults: 0
Voluntary context switches: 4319