iterations/neb0_image04_iter41_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 06:43:35
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.224 0.529 0.325- 31 1.09 32 1.13 8 1.74 7 1.81
2 0.272 0.389 0.299- 36 1.10 34 1.10 35 1.10 7 1.83
3 0.144 0.455 0.242- 39 1.12 37 1.13 38 1.14 8 1.87
4 0.673 0.660 0.471- 53 1.09 52 1.28 12 1.60 13 1.96
5 0.630 0.604 0.664-
6 0.589 0.785 0.465- 60 1.13 58 1.14 59 1.14 13 1.99
7 0.271 0.480 0.292- 18 1.70 1 1.81 2 1.83 17 1.97
8 0.179 0.531 0.250- 19 1.64 20 1.68 1 1.74 3 1.87
9 0.362 0.549 0.379- 42 1.31 43 1.36 18 1.66 25 1.74
10 0.410 0.443 0.275-
11 0.379 0.417 0.504- 46 1.51 47 1.56 25 1.76 26 1.76
12 0.641 0.598 0.483- 52 1.29 4 1.60 22 1.77
13 0.642 0.737 0.418- 24 1.72 23 1.82 4 1.96 6 1.99
14 0.637 0.424 0.440- 63 1.53 64 1.54 28 1.82 22 1.86
15 0.565 0.329 0.351- 65 1.43 66 1.52 30 1.72 28 1.94
16 0.558 0.363 0.551- 67 1.57 68 1.61 28 1.72 29 1.77
17 0.274 0.464 0.162- 7 1.97
18 0.311 0.522 0.351- 9 1.66 7 1.70
19 0.198 0.566 0.158- 40 1.07 8 1.64
20 0.145 0.576 0.315- 41 1.09 8 1.68
21 0.551 0.606 0.376-
22 0.653 0.512 0.465- 12 1.77 14 1.86
23 0.658 0.709 0.307- 61 1.18 13 1.82
24 0.681 0.799 0.437- 62 0.91 13 1.72
25 0.383 0.473 0.415- 9 1.74 11 1.76
26 0.344 0.449 0.587- 48 0.98 49 1.10 11 1.76
27 0.343 0.583 0.140-
28 0.583 0.383 0.452- 16 1.72 14 1.82 15 1.94
29 0.594 0.384 0.639- 70 1.10 69 1.18 16 1.77
30 0.594 0.265 0.299- 71 0.94 72 1.13 15 1.72
31 0.212 0.500 0.382- 1 1.09
32 0.239 0.579 0.342- 1 1.13
33 0.263 0.541 0.148-
34 0.263 0.354 0.353- 2 1.10
35 0.301 0.361 0.276- 2 1.10
36 0.245 0.380 0.250- 2 1.10
37 0.118 0.472 0.190- 3 1.13
38 0.125 0.446 0.307- 3 1.14
39 0.161 0.408 0.220- 3 1.12
40 0.173 0.592 0.121- 19 1.07
41 0.111 0.559 0.325- 20 1.09
42 0.381 0.566 0.304- 9 1.31
43 0.365 0.598 0.442- 9 1.36
44 0.478 0.463 0.380-
45 0.437 0.376 0.217-
46 0.351 0.366 0.454- 11 1.51
47 0.425 0.383 0.523- 11 1.56
48 0.316 0.469 0.565- 26 0.98
49 0.357 0.493 0.622- 26 1.10
50 0.479 0.514 0.295-
51 0.312 0.599 0.211-
52 0.650 0.645 0.539- 4 1.28 12 1.29
53 0.710 0.662 0.464- 4 1.09
54 0.595 0.610 0.303-
55 0.602 0.635 0.745-
56 0.689 0.470 0.638-
57 0.564 0.599 0.536-
58 0.587 0.837 0.435- 6 1.14
59 0.592 0.792 0.541- 6 1.14
60 0.553 0.767 0.461- 6 1.13
61 0.643 0.753 0.266- 23 1.18
62 0.684 0.815 0.494- 24 0.91
63 0.642 0.427 0.339- 14 1.53
64 0.677 0.404 0.498- 14 1.54
65 0.523 0.302 0.378- 15 1.43
66 0.553 0.370 0.269- 15 1.52
67 0.515 0.402 0.582- 16 1.57
68 0.551 0.283 0.558- 16 1.61
69 0.600 0.442 0.642- 29 1.18
70 0.626 0.364 0.661- 29 1.10
71 0.614 0.270 0.253- 30 0.94
72 0.595 0.213 0.331- 30 1.13
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)
0.223587240 0.529325740 0.324816020
0.271728130 0.388661070 0.298764350
0.143585330 0.454971590 0.241528310
0.673414020 0.660455320 0.471450190
0.629517330 0.603897230 0.664420990
0.589222410 0.784615470 0.465344980
0.271351000 0.480014340 0.291664550
0.179369920 0.531396510 0.249568010
0.361578310 0.549243600 0.378756570
0.409904170 0.442591590 0.274814860
0.379263220 0.416843970 0.503926610
0.641270580 0.597514400 0.483393750
0.642325030 0.736803930 0.417872840
0.636621610 0.424384910 0.439976830
0.565320170 0.328524040 0.350540260
0.557652890 0.363187740 0.550713040
0.273507950 0.463861570 0.162013490
0.311108060 0.521828540 0.350549760
0.198288350 0.566087360 0.158197810
0.144835210 0.576460450 0.314579310
0.550940250 0.606478220 0.375862970
0.653452290 0.511795180 0.464826100
0.658384590 0.708641650 0.307344300
0.680908100 0.798780290 0.437285800
0.383378620 0.473306220 0.414736740
0.343767450 0.449071960 0.587116100
0.343331770 0.583016270 0.139697950
0.582806920 0.383252120 0.451519100
0.594221890 0.384197480 0.639360410
0.593696300 0.264515390 0.299445460
0.212183380 0.500479040 0.381758920
0.239003990 0.579166610 0.342107000
0.262652890 0.541327260 0.147607790
0.263336080 0.353882760 0.353113750
0.301284200 0.360711700 0.276113200
0.245184650 0.380199180 0.249791170
0.118476370 0.471599400 0.189896800
0.124743630 0.446071780 0.306807450
0.160579460 0.407789490 0.220131390
0.173192510 0.591840090 0.120601740
0.110955780 0.559115810 0.325270670
0.381310710 0.565818400 0.303991850
0.364777520 0.598357320 0.441530530
0.477974220 0.463173300 0.380336440
0.436833760 0.375823000 0.217204020
0.351231250 0.366461380 0.453919950
0.424928740 0.382768620 0.522936980
0.316024770 0.469059970 0.564573630
0.356587280 0.493498090 0.622054230
0.479319630 0.514229060 0.295392310
0.311902150 0.599039650 0.211300880
0.649598300 0.645401000 0.538982960
0.709704650 0.661910460 0.464015960
0.595002920 0.609826710 0.302541800
0.601929720 0.634902730 0.745445980
0.688849380 0.470094690 0.637881610
0.563857110 0.599470640 0.536169670
0.587045260 0.836805420 0.435488740
0.591536350 0.791642320 0.540934280
0.553298670 0.767295470 0.460643020
0.643312580 0.753319060 0.266303760
0.684308550 0.814960280 0.493617860
0.642376740 0.426559580 0.338583650
0.676772730 0.403824920 0.498022190
0.523322740 0.301940790 0.378387220
0.553496470 0.370036910 0.268951690
0.514932130 0.402105300 0.582262840
0.551295200 0.283333700 0.558231520
0.599826100 0.442371860 0.641554380
0.626456460 0.363606690 0.661092130
0.614443580 0.270464720 0.253336990
0.595487370 0.213291560 0.330832550
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)
0.22358724 0.52932574 0.32481602
0.27172813 0.38866107 0.29876435
0.14358533 0.45497159 0.24152831
0.67341402 0.66045532 0.47145019
0.62951733 0.60389723 0.66442099
0.58922241 0.78461547 0.46534498
0.27135100 0.48001434 0.29166455
0.17936992 0.53139651 0.24956801
0.36157831 0.54924360 0.37875657
0.40990417 0.44259159 0.27481486
0.37926322 0.41684397 0.50392661
0.64127058 0.59751440 0.48339375
0.64232503 0.73680393 0.41787284
0.63662161 0.42438491 0.43997683
0.56532017 0.32852404 0.35054026
0.55765289 0.36318774 0.55071304
0.27350795 0.46386157 0.16201349
0.31110806 0.52182854 0.35054976
0.19828835 0.56608736 0.15819781
0.14483521 0.57646045 0.31457931
0.55094025 0.60647822 0.37586297
0.65345229 0.51179518 0.46482610
0.65838459 0.70864165 0.30734430
0.68090810 0.79878029 0.43728580
0.38337862 0.47330622 0.41473674
0.34376745 0.44907196 0.58711610
0.34333177 0.58301627 0.13969795
0.58280692 0.38325212 0.45151910
0.59422189 0.38419748 0.63936041
0.59369630 0.26451539 0.29944546
0.21218338 0.50047904 0.38175892
0.23900399 0.57916661 0.34210700
0.26265289 0.54132726 0.14760779
0.26333608 0.35388276 0.35311375
0.30128420 0.36071170 0.27611320
0.24518465 0.38019918 0.24979117
0.11847637 0.47159940 0.18989680
0.12474363 0.44607178 0.30680745
0.16057946 0.40778949 0.22013139
0.17319251 0.59184009 0.12060174
0.11095578 0.55911581 0.32527067
0.38131071 0.56581840 0.30399185
0.36477752 0.59835732 0.44153053
0.47797422 0.46317330 0.38033644
0.43683376 0.37582300 0.21720402
0.35123125 0.36646138 0.45391995
0.42492874 0.38276862 0.52293698
0.31602477 0.46905997 0.56457363
0.35658728 0.49349809 0.62205423
0.47931963 0.51422906 0.29539231
0.31190215 0.59903965 0.21130088
0.64959830 0.64540100 0.53898296
0.70970465 0.66191046 0.46401596
0.59500292 0.60982671 0.30254180
0.60192972 0.63490273 0.74544598
0.68884938 0.47009469 0.63788161
0.56385711 0.59947064 0.53616967
0.58704526 0.83680542 0.43548874
0.59153635 0.79164232 0.54093428
0.55329867 0.76729547 0.46064302
0.64331258 0.75331906 0.26630376
0.68430855 0.81496028 0.49361786
0.64237674 0.42655958 0.33858365
0.67677273 0.40382492 0.49802219
0.52332274 0.30194079 0.37838722
0.55349647 0.37003691 0.26895169
0.51493213 0.40210530 0.58226284
0.55129520 0.28333370 0.55823152
0.59982610 0.44237186 0.64155438
0.62645646 0.36360669 0.66109213
0.61444358 0.27046472 0.25333699
0.59548737 0.21329156 0.33083255
position of ions in cartesian coordinates (Angst):
6.70761720 10.58651480 4.87224030
8.15184390 7.77322140 4.48146525
4.30755990 9.09943180 3.62292465
20.20242060 13.20910640 7.07175285
18.88551990 12.07794460 9.96631485
17.67667230 15.69230940 6.98017470
8.14053000 9.60028680 4.37496825
5.38109760 10.62793020 3.74352015
10.84734930 10.98487200 5.68134855
12.29712510 8.85183180 4.12222290
11.37789660 8.33687940 7.55889915
19.23811740 11.95028800 7.25090625
19.26975090 14.73607860 6.26809260
19.09864830 8.48769820 6.59965245
16.95960510 6.57048080 5.25810390
16.72958670 7.26375480 8.26069560
8.20523850 9.27723140 2.43020235
9.33324180 10.43657080 5.25824640
5.94865050 11.32174720 2.37296715
4.34505630 11.52920900 4.71868965
16.52820750 12.12956440 5.63794455
19.60356870 10.23590360 6.97239150
19.75153770 14.17283300 4.61016450
20.42724300 15.97560580 6.55928700
11.50135860 9.46612440 6.22105110
10.31302350 8.98143920 8.80674150
10.29995310 11.66032540 2.09546925
17.48420760 7.66504240 6.77278650
17.82665670 7.68394960 9.59040615
17.81088900 5.29030780 4.49168190
6.36550140 10.00958080 5.72638380
7.17011970 11.58333220 5.13160500
7.87958670 10.82654520 2.21411685
7.90008240 7.07765520 5.29670625
9.03852600 7.21423400 4.14169800
7.35553950 7.60398360 3.74686755
3.55429110 9.43198800 2.84845200
3.74230890 8.92143560 4.60211175
4.81738380 8.15578980 3.30197085
5.19577530 11.83680180 1.80902610
3.32867340 11.18231620 4.87906005
11.43932130 11.31636800 4.55987775
10.94332560 11.96714640 6.62295795
14.33922660 9.26346600 5.70504660
13.10501280 7.51646000 3.25806030
10.53693750 7.32922760 6.80879925
12.74786220 7.65537240 7.84405470
9.48074310 9.38119940 8.46860445
10.69761840 9.86996180 9.33081345
14.37958890 10.28458120 4.43088465
9.35706450 11.98079300 3.16951320
19.48794900 12.90802000 8.08474440
21.29113950 13.23820920 6.96023940
17.85008760 12.19653420 4.53812700
18.05789160 12.69805460 11.18168970
20.66548140 9.40189380 9.56822415
16.91571330 11.98941280 8.04254505
17.61135780 16.73610840 6.53233110
17.74609050 15.83284640 8.11401420
16.59896010 15.34590940 6.90964530
19.29937740 15.06638120 3.99455640
20.52925650 16.29920560 7.40426790
19.27130220 8.53119160 5.07875475
20.30318190 8.07649840 7.47033285
15.69968220 6.03881580 5.67580830
16.60489410 7.40073820 4.03427535
15.44796390 8.04210600 8.73394260
16.53885600 5.66667400 8.37347280
17.99478300 8.84743720 9.62331570
18.79369380 7.27213380 9.91638195
18.43330740 5.40929440 3.80005485
17.86462110 4.26583120 4.96248825
--------------------------------------------------------------------------------------------------------
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 563032. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8000. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2400
Maximum index for augmentation-charges 1423 (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 : 330
total energy-change (2. order) : 0.1334921E+04 (-0.4336670E+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 = 12787.13933377
-Hartree energ DENC = -18480.62300584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 410.98948443
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03903685
eigenvalues EBANDS = -1028.39548731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1334.92124039 eV
energy without entropy = 1334.96027724 energy(sigma->0) = 1334.93425267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1115538E+04 (-0.1052962E+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 = 12787.13933377
-Hartree energ DENC = -18480.62300584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 410.98948443
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02084551
eigenvalues EBANDS = -2143.99384012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 219.38276994 eV
energy without entropy = 219.36192443 energy(sigma->0) = 219.37582143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5195722E+03 (-0.5061496E+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 = 12787.13933377
-Hartree energ DENC = -18480.62300584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 410.98948443
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03009464
eigenvalues EBANDS = -2663.57532838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -300.18946919 eV
energy without entropy = -300.21956383 energy(sigma->0) = -300.19950073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7535146E+02 (-0.7378958E+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 = 12787.13933377
-Hartree energ DENC = -18480.62300584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 410.98948443
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01822264
eigenvalues EBANDS = -2738.91491413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.54092694 eV
energy without entropy = -375.55914958 energy(sigma->0) = -375.54700115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2448634E+01 (-0.2435653E+01)
number of electron 183.9999960 magnetization
augmentation part 7.6165181 magnetization
Broyden mixing:
rms(total) = 0.41436E+01 rms(broyden)= 0.41408E+01
rms(prec ) = 0.43607E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -18480.62300584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 410.98948443
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02140883
eigenvalues EBANDS = -2741.36673385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.98956047 eV
energy without entropy = -378.01096930 energy(sigma->0) = -377.99669675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1376865E+02 (-0.3812682E+02)
number of electron 183.9999954 magnetization
augmentation part 4.4816753 magnetization
Broyden mixing:
rms(total) = 0.40323E+01 rms(broyden)= 0.40292E+01
rms(prec ) = 0.43574E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5213
0.5213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -18901.45073024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.65403299
PAW double counting = 9269.58554554 -9123.33009742
entropy T*S EENTRO = 0.01416719
eigenvalues EBANDS = -2326.07487063
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.22091320 eV
energy without entropy = -364.23508039 energy(sigma->0) = -364.22563559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2142480E+02 (-0.1826990E+02)
number of electron 183.9999934 magnetization
augmentation part 5.3313820 magnetization
Broyden mixing:
rms(total) = 0.24995E+01 rms(broyden)= 0.24973E+01
rms(prec ) = 0.26825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5667
0.7244 0.4090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -18877.75312292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 434.03408597
PAW double counting = 10651.83480767 -10505.03216256
entropy T*S EENTRO = 0.05791725
eigenvalues EBANDS = -2328.31867304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -342.79610826 eV
energy without entropy = -342.85402551 energy(sigma->0) = -342.81541401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1278860E+01 (-0.1833401E+02)
number of electron 183.9999976 magnetization
augmentation part 5.6648299 magnetization
Broyden mixing:
rms(total) = 0.20707E+01 rms(broyden)= 0.20675E+01
rms(prec ) = 0.22427E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6462
1.1777 0.3805 0.3805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -18911.25625783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 436.00470616
PAW double counting = 11915.07280939 -11768.32760564
entropy T*S EENTRO = 0.00980951
eigenvalues EBANDS = -2295.40174928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -341.51724833 eV
energy without entropy = -341.52705784 energy(sigma->0) = -341.52051816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.8387205E+01 (-0.2352274E+01)
number of electron 183.9999964 magnetization
augmentation part 5.2700989 magnetization
Broyden mixing:
rms(total) = 0.13352E+01 rms(broyden)= 0.13316E+01
rms(prec ) = 0.14604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7084
1.3526 0.7894 0.3458 0.3458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -18969.56207979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 439.23408762
PAW double counting = 13448.09831986 -13301.55495563
entropy T*S EENTRO = -0.00141172
eigenvalues EBANDS = -2231.72504274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.13004304 eV
energy without entropy = -333.12863132 energy(sigma->0) = -333.12957247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2525777E+01 (-0.5295166E+01)
number of electron 183.9999962 magnetization
augmentation part 5.0801312 magnetization
Broyden mixing:
rms(total) = 0.18000E+01 rms(broyden)= 0.17959E+01
rms(prec ) = 0.19758E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7196
1.5950 1.0015 0.3921 0.3921 0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19008.78156219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 441.46912789
PAW double counting = 14348.78868346 -14202.36566727
entropy T*S EENTRO = -0.06539867
eigenvalues EBANDS = -2197.08204222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -335.65581964 eV
energy without entropy = -335.59042098 energy(sigma->0) = -335.63402009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2026565E+01 (-0.3278955E+01)
number of electron 183.9999972 magnetization
augmentation part 5.4663272 magnetization
Broyden mixing:
rms(total) = 0.12491E+01 rms(broyden)= 0.12467E+01
rms(prec ) = 0.14282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7503
2.0054 0.9497 0.6096 0.3448 0.3448 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19020.85247923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 442.34035979
PAW double counting = 14878.07960303 -14731.53613975
entropy T*S EENTRO = 0.06055748
eigenvalues EBANDS = -2184.10219552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -333.62925485 eV
energy without entropy = -333.68981232 energy(sigma->0) = -333.64944067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1187837E+01 (-0.1273105E+01)
number of electron 183.9999960 magnetization
augmentation part 5.1265508 magnetization
Broyden mixing:
rms(total) = 0.14075E+01 rms(broyden)= 0.14032E+01
rms(prec ) = 0.15864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7156
2.0137 1.0654 0.5174 0.5174 0.2908 0.3023 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19057.19665272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.80209153
PAW double counting = 15512.64232220 -15366.12136747
entropy T*S EENTRO = 0.05183469
eigenvalues EBANDS = -2148.00068548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.44141789 eV
energy without entropy = -332.49325258 energy(sigma->0) = -332.45869612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3454266E+00 (-0.3665382E+01)
number of electron 183.9999973 magnetization
augmentation part 5.4544564 magnetization
Broyden mixing:
rms(total) = 0.11824E+01 rms(broyden)= 0.11789E+01
rms(prec ) = 0.13464E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7896
2.1273 1.3088 0.7985 0.7985 0.3810 0.3810 0.2610 0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19058.62347453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 443.74920933
PAW double counting = 15512.00424302 -15365.45042838
entropy T*S EENTRO = -0.01044893
eigenvalues EBANDS = -2146.83698432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -332.78684444 eV
energy without entropy = -332.77639551 energy(sigma->0) = -332.78336147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.8548042E+00 (-0.6248904E+00)
number of electron 183.9999967 magnetization
augmentation part 5.3545164 magnetization
Broyden mixing:
rms(total) = 0.77718E+00 rms(broyden)= 0.77604E+00
rms(prec ) = 0.86308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7091
2.1396 1.3180 0.7845 0.7845 0.3796 0.3796 0.2585 0.2585 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19079.93648341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.29671415
PAW double counting = 15638.53860377 -15491.97167506
entropy T*S EENTRO = -0.04046861
eigenvalues EBANDS = -2125.19977046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.93204026 eV
energy without entropy = -331.89157166 energy(sigma->0) = -331.91855073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1554682E+00 (-0.1111690E-01)
number of electron 183.9999968 magnetization
augmentation part 5.3225841 magnetization
Broyden mixing:
rms(total) = 0.70271E+00 rms(broyden)= 0.70262E+00
rms(prec ) = 0.78317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6753
2.1362 1.3189 0.8150 0.8150 0.3777 0.3777 0.2608 0.2608 0.1954 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19080.70863216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.33062029
PAW double counting = 15644.04270455 -15497.47572201
entropy T*S EENTRO = -0.06175179
eigenvalues EBANDS = -2124.28483031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.77657207 eV
energy without entropy = -331.71482028 energy(sigma->0) = -331.75598814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.4092225E-01 (-0.1360929E-01)
number of electron 183.9999968 magnetization
augmentation part 5.3778299 magnetization
Broyden mixing:
rms(total) = 0.86066E+00 rms(broyden)= 0.86043E+00
rms(prec ) = 0.96164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6217
2.1426 1.3178 0.8159 0.8159 0.3780 0.3780 0.2613 0.2613 0.1876 0.1876
0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19082.98333865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.35950323
PAW double counting = 15642.95677736 -15496.38504158
entropy T*S EENTRO = -0.03471912
eigenvalues EBANDS = -2122.11171491
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.81749432 eV
energy without entropy = -331.78277519 energy(sigma->0) = -331.80592128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4910209E-01 (-0.1038448E-02)
number of electron 183.9999969 magnetization
augmentation part 5.3841034 magnetization
Broyden mixing:
rms(total) = 0.90119E+00 rms(broyden)= 0.90116E+00
rms(prec ) = 0.10071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6478
2.1063 1.3447 0.8359 0.8359 0.5014 0.5014 0.3794 0.3794 0.2632 0.2632
0.1815 0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19083.00263012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.36357525
PAW double counting = 15645.87219233 -15499.30192597
entropy T*S EENTRO = -0.03042771
eigenvalues EBANDS = -2122.14841955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.86659641 eV
energy without entropy = -331.83616870 energy(sigma->0) = -331.85645384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2950162E+00 (-0.5454825E-02)
number of electron 183.9999968 magnetization
augmentation part 5.3575453 magnetization
Broyden mixing:
rms(total) = 0.76910E+00 rms(broyden)= 0.76908E+00
rms(prec ) = 0.85905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6655
2.0587 1.4169 0.7449 0.7449 0.8432 0.8432 0.3820 0.3820 0.2854 0.2854
0.2546 0.2546 0.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19085.51554425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.40351577
PAW double counting = 15621.70807907 -15475.12119006
entropy T*S EENTRO = -0.05024476
eigenvalues EBANDS = -2119.37723530
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.57158016 eV
energy without entropy = -331.52133540 energy(sigma->0) = -331.55483191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.3571646E+00 (-0.2848081E-01)
number of electron 183.9999970 magnetization
augmentation part 5.3281035 magnetization
Broyden mixing:
rms(total) = 0.48368E+00 rms(broyden)= 0.48339E+00
rms(prec ) = 0.54403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6755
1.9695 1.6532 0.8852 0.8852 0.7529 0.7529 0.4534 0.4534 0.3357 0.3357
0.3183 0.2517 0.2517 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19090.03073890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.46469595
PAW double counting = 15596.56533005 -15449.95532684
entropy T*S EENTRO = -0.06283533
eigenvalues EBANDS = -2114.57657988
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.21441558 eV
energy without entropy = -331.15158026 energy(sigma->0) = -331.19347048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4708772E-01 (-0.4757130E-01)
number of electron 183.9999970 magnetization
augmentation part 5.2841963 magnetization
Broyden mixing:
rms(total) = 0.25409E+00 rms(broyden)= 0.25265E+00
rms(prec ) = 0.27802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6713
1.9445 1.9445 0.9391 0.9391 0.6287 0.6287 0.4687 0.4687 0.4360 0.3557
0.3557 0.2592 0.2592 0.2809 0.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19096.66865064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.55656507
PAW double counting = 15589.67513366 -15443.03777071
entropy T*S EENTRO = -0.04554618
eigenvalues EBANDS = -2108.02809843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.16732787 eV
energy without entropy = -331.12178168 energy(sigma->0) = -331.15214580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.9590528E-01 (-0.2467223E-01)
number of electron 183.9999971 magnetization
augmentation part 5.2821473 magnetization
Broyden mixing:
rms(total) = 0.43824E+00 rms(broyden)= 0.43782E+00
rms(prec ) = 0.49195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6874
2.0792 2.0792 0.9747 0.9747 0.6624 0.6624 0.7098 0.4128 0.4128 0.3977
0.3977 0.2876 0.2876 0.2500 0.2500 0.1591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19100.22109396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.60596488
PAW double counting = 15577.69583106 -15431.04812340
entropy T*S EENTRO = -0.08287367
eigenvalues EBANDS = -2104.59397741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.26323314 eV
energy without entropy = -331.18035947 energy(sigma->0) = -331.23560859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.4823958E-01 (-0.2979716E-02)
number of electron 183.9999972 magnetization
augmentation part 5.3073052 magnetization
Broyden mixing:
rms(total) = 0.43670E+00 rms(broyden)= 0.43645E+00
rms(prec ) = 0.48944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7124
2.3041 2.3041 0.7600 0.7600 0.9110 0.9110 0.7904 0.5083 0.5083 0.4082
0.4082 0.3196 0.3196 0.2518 0.2518 0.2350 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19101.97730403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.64739078
PAW double counting = 15570.18102988 -15423.52462313
entropy T*S EENTRO = -0.08188672
eigenvalues EBANDS = -2102.93711887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.31147273 eV
energy without entropy = -331.22958601 energy(sigma->0) = -331.28417716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.1384161E-01 (-0.7273658E-03)
number of electron 183.9999972 magnetization
augmentation part 5.2896754 magnetization
Broyden mixing:
rms(total) = 0.42757E+00 rms(broyden)= 0.42753E+00
rms(prec ) = 0.48285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7281
2.3292 2.3292 0.9053 0.9053 0.8542 0.8542 0.6641 0.6641 0.7556 0.4183
0.4183 0.3619 0.3619 0.3468 0.2544 0.2544 0.2679 0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19107.19602465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.76951926
PAW double counting = 15569.96481575 -15423.30834194
entropy T*S EENTRO = -0.10115552
eigenvalues EBANDS = -2097.83516661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.32531434 eV
energy without entropy = -331.22415882 energy(sigma->0) = -331.29159583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.6386043E-01 (-0.6234916E-01)
number of electron 183.9999968 magnetization
augmentation part 5.2556890 magnetization
Broyden mixing:
rms(total) = 0.20972E+00 rms(broyden)= 0.20879E+00
rms(prec ) = 0.23514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7074
2.2826 2.2826 0.9232 0.9232 0.9967 0.7157 0.7157 0.6788 0.6788 0.5028
0.4065 0.4065 0.3476 0.3476 0.3350 0.2538 0.2538 0.2310 0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19112.09299516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.87326043
PAW double counting = 15591.92718981 -15445.27945950
entropy T*S EENTRO = -0.07033337
eigenvalues EBANDS = -2093.00015548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.26145391 eV
energy without entropy = -331.19112054 energy(sigma->0) = -331.23800945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1694213E-01 (-0.1335544E-01)
number of electron 183.9999967 magnetization
augmentation part 5.2386051 magnetization
Broyden mixing:
rms(total) = 0.26023E+00 rms(broyden)= 0.25997E+00
rms(prec ) = 0.29112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7201
2.2758 2.2758 0.8514 0.8514 0.8558 0.8558 0.9873 0.8004 0.8004 0.4925
0.4925 0.5176 0.3490 0.3490 0.3627 0.3627 0.2543 0.2543 0.2547 0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19113.83644480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.88926348
PAW double counting = 15601.04881659 -15454.40712552
entropy T*S EENTRO = -0.06178975
eigenvalues EBANDS = -2091.29215540
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.27839604 eV
energy without entropy = -331.21660629 energy(sigma->0) = -331.25779945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.7996372E-01 (-0.1382036E-01)
number of electron 183.9999968 magnetization
augmentation part 5.2231038 magnetization
Broyden mixing:
rms(total) = 0.16262E+00 rms(broyden)= 0.16232E+00
rms(prec ) = 0.17963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7335
2.4021 2.4021 0.8620 0.8620 0.9695 0.9695 0.8814 0.8051 0.8051 0.6595
0.4944 0.4944 0.3581 0.3581 0.4060 0.3783 0.3783 0.2541 0.2541 0.2497
0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19114.76625430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.87064976
PAW double counting = 15600.03485405 -15453.38781764
entropy T*S EENTRO = -0.08384259
eigenvalues EBANDS = -2090.24706095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.19843232 eV
energy without entropy = -331.11458972 energy(sigma->0) = -331.17048478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4907222E-03 (-0.3127624E-02)
number of electron 183.9999966 magnetization
augmentation part 5.2081146 magnetization
Broyden mixing:
rms(total) = 0.14768E+00 rms(broyden)= 0.14651E+00
rms(prec ) = 0.16202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7501
2.3133 2.3133 0.9059 0.9059 1.0666 1.0666 0.9502 0.9502 0.9870 0.6785
0.6785 0.4364 0.4364 0.3554 0.3554 0.4114 0.4114 0.3623 0.2542 0.2542
0.2503 0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19120.54468726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.91421369
PAW double counting = 15596.64514649 -15449.98835532
entropy T*S EENTRO = -0.10657300
eigenvalues EBANDS = -2084.49970700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.19892304 eV
energy without entropy = -331.09235004 energy(sigma->0) = -331.16339871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1282878E-01 (-0.5275306E-03)
number of electron 183.9999967 magnetization
augmentation part 5.2124851 magnetization
Broyden mixing:
rms(total) = 0.18812E+00 rms(broyden)= 0.18742E+00
rms(prec ) = 0.20816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7574
2.4001 2.4001 1.1030 1.1030 0.9054 0.9054 1.0200 0.9420 0.9420 0.8041
0.8041 0.4796 0.4796 0.3547 0.3547 0.4111 0.4111 0.2542 0.2542 0.3411
0.3411 0.1597 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19123.14900546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.90519897
PAW double counting = 15595.89626819 -15449.23267818
entropy T*S EENTRO = -0.08414290
eigenvalues EBANDS = -2081.90277425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.18609426 eV
energy without entropy = -331.10195135 energy(sigma->0) = -331.15804662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3083914E-03 (-0.4924349E-03)
number of electron 183.9999967 magnetization
augmentation part 5.2087124 magnetization
Broyden mixing:
rms(total) = 0.13150E+00 rms(broyden)= 0.13138E+00
rms(prec ) = 0.14597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7850
2.4917 2.4917 1.1919 1.1919 0.9051 0.9051 0.9945 0.9945 1.0364 0.8931
0.8931 0.6087 0.6087 0.4460 0.4460 0.3577 0.3577 0.3804 0.3804 0.3491
0.2542 0.2542 0.2495 0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19125.87761515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.93785559
PAW double counting = 15586.76879963 -15440.10138649
entropy T*S EENTRO = -0.09782644
eigenvalues EBANDS = -2079.19726915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.18640265 eV
energy without entropy = -331.08857621 energy(sigma->0) = -331.15379384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.4782337E-02 (-0.4932714E-03)
number of electron 183.9999967 magnetization
augmentation part 5.2244172 magnetization
Broyden mixing:
rms(total) = 0.12332E+00 rms(broyden)= 0.12276E+00
rms(prec ) = 0.13878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8093
2.9452 2.5847 0.9099 0.9099 1.0833 1.0833 1.2311 1.2311 0.9169 0.9169
0.8389 0.8389 0.5254 0.5254 0.4621 0.4621 0.3573 0.3573 0.3889 0.3889
0.3584 0.2542 0.2542 0.2495 0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19129.37726947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.96457854
PAW double counting = 15576.76806128 -15430.09553236
entropy T*S EENTRO = -0.09243468
eigenvalues EBANDS = -2075.73962766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.19118499 eV
energy without entropy = -331.09875031 energy(sigma->0) = -331.16037343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1506160E-01 (-0.3560790E-02)
number of electron 183.9999966 magnetization
augmentation part 5.2281667 magnetization
Broyden mixing:
rms(total) = 0.16272E+00 rms(broyden)= 0.16251E+00
rms(prec ) = 0.18313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8047
2.9565 2.5452 1.2796 1.2796 1.0710 1.0710 0.9035 0.9035 1.0331 1.0331
0.8558 0.8558 0.5190 0.4625 0.4625 0.4668 0.4668 0.3570 0.3570 0.3854
0.3854 0.3535 0.2542 0.2542 0.1597 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19133.08340410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.99340590
PAW double counting = 15576.07928373 -15429.40433941
entropy T*S EENTRO = -0.07772664
eigenvalues EBANDS = -2072.09450542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.20624659 eV
energy without entropy = -331.12851995 energy(sigma->0) = -331.18033771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1757805E-01 (-0.5017785E-03)
number of electron 183.9999966 magnetization
augmentation part 5.2285084 magnetization
Broyden mixing:
rms(total) = 0.10791E+00 rms(broyden)= 0.10789E+00
rms(prec ) = 0.12130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8329
3.0164 2.5084 1.6325 1.6325 0.8981 0.8981 0.9984 0.9984 1.1117 1.1117
0.8613 0.8613 0.5573 0.5573 0.5779 0.5779 0.4641 0.4641 0.3569 0.3569
0.3864 0.3864 0.3562 0.2542 0.2542 0.1597 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19134.58483891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 444.99674924
PAW double counting = 15574.36803440 -15427.69005512
entropy T*S EENTRO = -0.07655299
eigenvalues EBANDS = -2070.58304453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.18866854 eV
energy without entropy = -331.11211555 energy(sigma->0) = -331.16315087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1765722E-02 (-0.6840431E-03)
number of electron 183.9999967 magnetization
augmentation part 5.2350831 magnetization
Broyden mixing:
rms(total) = 0.59395E-01 rms(broyden)= 0.59241E-01
rms(prec ) = 0.66970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8886
3.5114 2.5396 2.1759 2.1759 0.8981 0.8981 0.9961 0.9961 1.0351 1.0351
0.7906 0.7906 0.7709 0.7709 0.5876 0.5876 0.6346 0.4617 0.4617 0.3570
0.3570 0.3874 0.3874 0.3564 0.2542 0.2542 0.1597 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19136.66955034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.00355395
PAW double counting = 15571.11655246 -15424.43482480
entropy T*S EENTRO = -0.07748252
eigenvalues EBANDS = -2068.50619091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.18690281 eV
energy without entropy = -331.10942030 energy(sigma->0) = -331.16107531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.6104101E-02 (-0.3869682E-03)
number of electron 183.9999968 magnetization
augmentation part 5.2400228 magnetization
Broyden mixing:
rms(total) = 0.42745E-01 rms(broyden)= 0.42592E-01
rms(prec ) = 0.47688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9216
4.3378 2.4546 2.1271 2.1271 0.8988 0.8988 1.0065 1.0065 1.0550 1.0550
0.8977 0.8977 0.9331 0.9331 0.5813 0.5813 0.6245 0.6245 0.4625 0.4625
0.3570 0.3570 0.3868 0.3868 0.3562 0.2542 0.2542 0.1597 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19139.24421400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.01429199
PAW double counting = 15564.80448300 -15418.11953030
entropy T*S EENTRO = -0.08053280
eigenvalues EBANDS = -2065.94854417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.19300692 eV
energy without entropy = -331.11247412 energy(sigma->0) = -331.16616265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5509704E-02 (-0.5258201E-03)
number of electron 183.9999968 magnetization
augmentation part 5.2400051 magnetization
Broyden mixing:
rms(total) = 0.58608E-01 rms(broyden)= 0.58436E-01
rms(prec ) = 0.65007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9237
4.5970 2.4448 2.0210 2.0210 0.8987 0.8987 1.0087 1.0087 1.1424 1.1424
1.0035 1.0035 1.0657 0.7307 0.7307 0.5678 0.5678 0.5858 0.5858 0.4626
0.4626 0.3570 0.3570 0.3869 0.3869 0.3563 0.2542 0.2542 0.1597 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19140.75381872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.01614312
PAW double counting = 15562.90383354 -15416.21652124
entropy T*S EENTRO = -0.09086656
eigenvalues EBANDS = -2064.43832612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.19851662 eV
energy without entropy = -331.10765006 energy(sigma->0) = -331.16822777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3008974E-03 (-0.1235259E-03)
number of electron 183.9999968 magnetization
augmentation part 5.2359987 magnetization
Broyden mixing:
rms(total) = 0.60714E-01 rms(broyden)= 0.60659E-01
rms(prec ) = 0.68019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9421
4.9012 2.4180 1.7335 1.7335 1.5796 1.5796 1.3359 0.8986 0.8986 1.0133
1.0133 0.8710 0.8710 0.7783 0.7783 0.6697 0.6697 0.5755 0.5755 0.6262
0.4620 0.4620 0.3570 0.3570 0.3869 0.3869 0.3563 0.2542 0.2542 0.1597
0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19140.93353158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.01429451
PAW double counting = 15562.77658125 -15416.08880741
entropy T*S EENTRO = -0.08955152
eigenvalues EBANDS = -2064.25884213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.19881752 eV
energy without entropy = -331.10926600 energy(sigma->0) = -331.16896701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.8364048E-04 (-0.3018460E-03)
number of electron 183.9999968 magnetization
augmentation part 5.2359553 magnetization
Broyden mixing:
rms(total) = 0.44230E-01 rms(broyden)= 0.44196E-01
rms(prec ) = 0.49094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9706
5.3149 2.4165 2.0816 2.0816 2.1165 0.8987 0.8987 1.0153 1.0153 1.0798
1.0798 1.0458 0.8644 0.8644 0.7360 0.7360 0.7403 0.5769 0.5769 0.6169
0.6169 0.4624 0.4624 0.3570 0.3570 0.3869 0.3869 0.3563 0.2542 0.2542
0.1597 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19141.53265716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.02143218
PAW double counting = 15564.20946965 -15417.52331189
entropy T*S EENTRO = -0.08131331
eigenvalues EBANDS = -2063.67339272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.19873388 eV
energy without entropy = -331.11742057 energy(sigma->0) = -331.17162944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4377586E-03 (-0.2727408E-03)
number of electron 183.9999967 magnetization
augmentation part 5.2339500 magnetization
Broyden mixing:
rms(total) = 0.11886E-01 rms(broyden)= 0.11501E-01
rms(prec ) = 0.12936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9881
5.8796 2.5331 2.1555 1.9334 1.9334 0.8987 0.8987 1.0222 1.0222 1.1538
1.1538 1.0794 0.9729 0.9729 0.7609 0.7609 0.7324 0.7324 0.5795 0.5795
0.5836 0.5836 0.4623 0.4623 0.3570 0.3570 0.2542 0.2542 0.3869 0.3869
0.3563 0.1597 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19142.04007381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.02545484
PAW double counting = 15565.92823651 -15419.24317773
entropy T*S EENTRO = -0.08048068
eigenvalues EBANDS = -2063.17017012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.19917164 eV
energy without entropy = -331.11869095 energy(sigma->0) = -331.17234474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1470703E-02 (-0.5565915E-04)
number of electron 183.9999968 magnetization
augmentation part 5.2367182 magnetization
Broyden mixing:
rms(total) = 0.84353E-02 rms(broyden)= 0.83975E-02
rms(prec ) = 0.93310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0194
6.3731 2.4770 2.4770 1.7874 1.7874 1.5789 1.5789 0.8987 0.8987 1.0229
1.0229 0.9056 0.9056 0.9399 0.9399 0.7782 0.7782 0.7309 0.7309 0.5786
0.5786 0.6019 0.6019 0.4623 0.4623 0.3570 0.3570 0.2542 0.2542 0.3869
0.3869 0.3563 0.1597 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19142.50228282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.02385804
PAW double counting = 15566.27910867 -15419.59343011
entropy T*S EENTRO = -0.08207986
eigenvalues EBANDS = -2062.70685561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.20064234 eV
energy without entropy = -331.11856248 energy(sigma->0) = -331.17328238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9974490E-03 (-0.1746395E-04)
number of electron 183.9999968 magnetization
augmentation part 5.2354607 magnetization
Broyden mixing:
rms(total) = 0.85243E-02 rms(broyden)= 0.85146E-02
rms(prec ) = 0.94390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0313
6.8556 2.5585 2.4539 1.7162 1.7162 1.5655 1.5655 0.8987 0.8987 1.0240
1.0240 1.1656 0.9326 0.9326 0.8804 0.8804 0.7654 0.7654 0.7343 0.7343
0.5785 0.5785 0.5919 0.5919 0.4623 0.4623 0.3570 0.3570 0.2542 0.2542
0.3869 0.3869 0.3563 0.1597 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19142.88315331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.02477218
PAW double counting = 15567.50452777 -15420.81897138
entropy T*S EENTRO = -0.08391778
eigenvalues EBANDS = -2062.32593663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.20163979 eV
energy without entropy = -331.11772201 energy(sigma->0) = -331.17366719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.3995060E-03 (-0.8289438E-05)
number of electron 183.9999968 magnetization
augmentation part 5.2346971 magnetization
Broyden mixing:
rms(total) = 0.51655E-02 rms(broyden)= 0.51449E-02
rms(prec ) = 0.58436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0768
7.3238 3.3301 2.4119 1.7764 1.7764 1.6408 1.4448 1.4448 0.8987 0.8987
1.0218 1.0218 1.1651 0.9058 0.9058 0.9004 0.9004 0.7914 0.7914 0.6953
0.6953 0.5783 0.5783 0.5902 0.5902 0.4623 0.4623 0.3570 0.3570 0.3869
0.3869 0.2542 0.2542 0.3563 0.1597 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19142.99547981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.02411639
PAW double counting = 15567.86430566 -15421.17861784
entropy T*S EENTRO = -0.08289419
eigenvalues EBANDS = -2062.21450886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.20203929 eV
energy without entropy = -331.11914511 energy(sigma->0) = -331.17440790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.5402609E-03 (-0.3581598E-05)
number of electron 183.9999968 magnetization
augmentation part 5.2349903 magnetization
Broyden mixing:
rms(total) = 0.32185E-02 rms(broyden)= 0.32153E-02
rms(prec ) = 0.36496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0912
7.4227 3.4971 2.1984 2.1984 1.8416 1.8416 1.4755 1.4755 0.8987 0.8987
1.0224 1.0224 1.0784 0.8939 0.8939 0.9945 0.8535 0.8535 0.7914 0.7914
0.7050 0.7050 0.5782 0.5782 0.5900 0.5900 0.4623 0.4623 0.3570 0.3570
0.2542 0.2542 0.3869 0.3869 0.3563 0.1597 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19143.12739871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.02328328
PAW double counting = 15568.52574231 -15421.84001745
entropy T*S EENTRO = -0.08291706
eigenvalues EBANDS = -2062.08231127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.20257955 eV
energy without entropy = -331.11966249 energy(sigma->0) = -331.17494053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3047989E-03 (-0.1678148E-05)
number of electron 183.9999968 magnetization
augmentation part 5.2350310 magnetization
Broyden mixing:
rms(total) = 0.34788E-02 rms(broyden)= 0.34715E-02
rms(prec ) = 0.38605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1376
7.8713 4.1385 2.5119 2.5119 1.8524 1.8524 1.4776 1.4776 0.8987 0.8987
1.0224 1.0224 1.1830 0.9005 0.9005 0.9735 0.9735 0.8760 0.8760 0.7871
0.7871 0.7056 0.7056 0.5783 0.5783 0.5905 0.5905 0.4623 0.4623 0.3570
0.3570 0.3869 0.3869 0.2542 0.2542 0.3563 0.1597 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19143.18470690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.02333740
PAW double counting = 15568.69529887 -15422.00970205
entropy T*S EENTRO = -0.08268232
eigenvalues EBANDS = -2062.02546871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.20288435 eV
energy without entropy = -331.12020203 energy(sigma->0) = -331.17532358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2207177E-03 (-0.3255861E-05)
number of electron 183.9999967 magnetization
augmentation part 5.2345256 magnetization
Broyden mixing:
rms(total) = 0.16422E-02 rms(broyden)= 0.16301E-02
rms(prec ) = 0.17839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
8.0369 4.5766 2.4972 2.4972 1.8581 1.8581 1.4958 1.4958 0.8987 0.8987
1.0225 1.0225 1.0570 1.0570 0.8982 0.8982 0.9525 0.9525 0.8761 0.8761
0.7906 0.7906 0.7073 0.7073 0.5783 0.5783 0.5906 0.5906 0.4623 0.4623
0.3570 0.3570 0.3869 0.3869 0.2542 0.2542 0.3563 0.1597 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19143.24577372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.02366078
PAW double counting = 15568.87985203 -15422.19444308
entropy T*S EENTRO = -0.08232063
eigenvalues EBANDS = -2061.96511981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.20310507 eV
energy without entropy = -331.12078444 energy(sigma->0) = -331.17566486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7171675E-04 (-0.6694142E-06)
number of electron 183.9999967 magnetization
augmentation part 5.2345414 magnetization
Broyden mixing:
rms(total) = 0.15790E-02 rms(broyden)= 0.15710E-02
rms(prec ) = 0.17832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
8.1851 4.8028 2.5593 2.5593 1.7954 1.7954 1.5694 1.5694 1.3645 1.3645
0.8987 0.8987 1.0226 1.0226 0.8948 0.8948 0.9515 0.9515 0.8671 0.8524
0.8524 0.7889 0.7889 0.7020 0.7020 0.5783 0.5783 0.5906 0.5906 0.4623
0.4623 0.3570 0.3570 0.2542 0.2542 0.3869 0.3869 0.3563 0.1597 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19143.26509115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.02343315
PAW double counting = 15568.78304939 -15422.09759536
entropy T*S EENTRO = -0.08246071
eigenvalues EBANDS = -2061.94555147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.20317679 eV
energy without entropy = -331.12071608 energy(sigma->0) = -331.17568988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4401002E-04 (-0.3468603E-06)
number of electron 183.9999967 magnetization
augmentation part 5.2347650 magnetization
Broyden mixing:
rms(total) = 0.77856E-03 rms(broyden)= 0.77584E-03
rms(prec ) = 0.86265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1842
8.3324 5.2064 2.6495 2.6495 1.7846 1.7846 1.4665 1.4665 1.5504 1.5504
0.8987 0.8987 1.0225 1.0225 1.0957 0.8981 0.8981 0.9053 0.8798 0.8798
0.8568 0.8568 0.7891 0.7891 0.6995 0.6995 0.5783 0.5783 0.5904 0.5904
0.4623 0.4623 0.3570 0.3570 0.1597 0.2542 0.2542 0.3869 0.3869 0.3563
0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19143.26163100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.02311097
PAW double counting = 15568.57991779 -15421.89436753
entropy T*S EENTRO = -0.08240582
eigenvalues EBANDS = -2061.94888456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.20322080 eV
energy without entropy = -331.12081498 energy(sigma->0) = -331.17575219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3962674E-04 (-0.1596176E-06)
number of electron 183.9999967 magnetization
augmentation part 5.2347339 magnetization
Broyden mixing:
rms(total) = 0.54528E-03 rms(broyden)= 0.54485E-03
rms(prec ) = 0.59404E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2042
8.3346 5.6059 2.7501 2.7501 1.9603 1.9603 1.5223 1.5223 1.6521 0.8987
0.8987 1.0225 1.0225 1.1992 1.1992 1.1589 0.8975 0.8975 0.8878 0.8878
0.8421 0.8421 0.7897 0.7897 0.8603 0.6999 0.6999 0.5783 0.5783 0.5905
0.5905 0.4623 0.4623 0.3570 0.3570 0.1597 0.2542 0.2542 0.3869 0.3869
0.3563 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19143.26519093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.02308251
PAW double counting = 15568.52228778 -15421.83673938
entropy T*S EENTRO = -0.08236409
eigenvalues EBANDS = -2061.94537568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.20326042 eV
energy without entropy = -331.12089634 energy(sigma->0) = -331.17580573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2277402E-04 (-0.1145401E-06)
number of electron 183.9999967 magnetization
augmentation part 5.2347191 magnetization
Broyden mixing:
rms(total) = 0.41615E-03 rms(broyden)= 0.41344E-03
rms(prec ) = 0.45737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
8.4429 6.0344 3.2131 2.4792 2.0860 2.0860 1.8218 1.5640 1.5640 1.3459
1.3459 0.8987 0.8987 1.0225 1.0225 1.0506 0.8977 0.8977 0.9265 0.9265
0.8798 0.8798 0.8318 0.8318 0.7893 0.7893 0.6999 0.6999 0.5783 0.5783
0.5905 0.5905 0.4623 0.4623 0.3570 0.3570 0.1597 0.2542 0.2542 0.3869
0.3869 0.3563 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19143.26761647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.02309675
PAW double counting = 15568.49137939 -15421.80585854
entropy T*S EENTRO = -0.08234113
eigenvalues EBANDS = -2061.94298256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.20328320 eV
energy without entropy = -331.12094207 energy(sigma->0) = -331.17583616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1206903E-04 (-0.5779070E-07)
number of electron 183.9999967 magnetization
augmentation part 5.2346538 magnetization
Broyden mixing:
rms(total) = 0.26053E-03 rms(broyden)= 0.26004E-03
rms(prec ) = 0.28554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
8.4764 6.3778 3.2483 2.6627 2.2517 2.0606 2.0606 1.5506 1.5506 0.8987
0.8987 1.3799 1.3799 1.0225 1.0225 1.0874 1.0874 0.8975 0.8975 0.9425
0.9464 0.9464 0.7895 0.7895 0.8371 0.8371 0.7917 0.6999 0.6999 0.5783
0.5783 0.5905 0.5905 0.4623 0.4623 0.3570 0.3570 0.1597 0.2542 0.2542
0.3869 0.3869 0.3563 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19143.27028755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.02311449
PAW double counting = 15568.49071334 -15421.80520887
entropy T*S EENTRO = -0.08238762
eigenvalues EBANDS = -2061.94027842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.20329527 eV
energy without entropy = -331.12090764 energy(sigma->0) = -331.17583273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8750781E-05 (-0.4280987E-07)
number of electron 183.9999967 magnetization
augmentation part 5.2346538 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 12787.13933377
-Hartree energ DENC = -19143.26854153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 445.02306076
PAW double counting = 15568.47979098 -15421.79429328
entropy T*S EENTRO = -0.08236720
eigenvalues EBANDS = -2061.94199312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.20330402 eV
energy without entropy = -331.12093682 energy(sigma->0) = -331.17584829
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.6376 2 -57.5175 3 -58.0259 4 -59.9848 5 -60.8701
6 -58.9964 7 -93.5377 8 -93.2808 9 -92.8760 10 -94.7357
11 -93.0695 12 -95.5843 13 -95.1819 14 -94.3509 15 -93.5955
16 -93.3589 17 -79.0522 18 -79.6087 19 -80.8535 20 -79.6699
21 -78.8250 22 -80.2896 23 -80.8651 24 -80.4297 25 -71.9207
26 -72.6545 27 -73.4839 28 -72.7796 29 -72.2663 30 -73.1255
31 -42.1844 32 -41.7087 33 -41.5182 34 -41.2206 35 -41.3376
36 -41.3559 37 -41.6367 38 -41.4901 39 -41.4343 40 -44.2139
41 -43.2344 42 -41.0554 43 -41.1813 44 -41.2818 45 -40.0579
46 -39.3775 47 -40.1403 48 -43.6777 49 -42.5114 50 -41.3008
51 -40.6384 52 -46.2097 53 -43.7842 54 -41.2507 55 -40.8780
56 -39.9001 57 -41.3366 58 -42.0633 59 -42.1148 60 -41.7468
61 -43.5714 62 -45.7790 63 -40.5252 64 -40.4951 65 -40.7211
66 -40.0404 67 -39.9470 68 -39.7555 69 -41.6262 70 -42.1833
71 -44.7313 72 -42.8539
E-fermi : -4.5660 XC(G=0): -1.1310 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1036 2.00000
2 -24.8632 2.00000
3 -23.9381 2.00000
4 -23.5355 2.00000
5 -23.5148 2.00000
6 -23.4087 2.00000
7 -21.0730 2.00000
8 -21.0521 2.00000
9 -20.6943 2.00000
10 -20.1162 2.00000
11 -19.9474 2.00000
12 -19.7973 2.00000
13 -19.1793 2.00000
14 -18.6385 2.00000
15 -17.4569 2.00000
16 -17.2207 2.00000
17 -16.6718 2.00000
18 -16.5650 2.00000
19 -16.5041 2.00000
20 -14.4494 2.00000
21 -13.5817 2.00000
22 -13.5769 2.00000
23 -13.4835 2.00000
24 -13.1710 2.00000
25 -13.1271 2.00000
26 -13.0593 2.00000
27 -12.2822 2.00000
28 -12.2198 2.00000
29 -11.9262 2.00000
30 -11.9238 2.00000
31 -11.8802 2.00000
32 -11.4456 2.00000
33 -11.0648 2.00000
34 -10.9178 2.00000
35 -10.7965 2.00000
36 -10.7142 2.00000
37 -10.6768 2.00000
38 -10.1792 2.00000
39 -10.1391 2.00000
40 -10.0414 2.00000
41 -9.9831 2.00000
42 -9.9169 2.00000
43 -9.7333 2.00000
44 -9.6199 2.00000
45 -9.5530 2.00000
46 -9.3753 2.00000
47 -9.3741 2.00000
48 -9.3534 2.00000
49 -9.3407 2.00000
50 -9.1596 2.00000
51 -9.0631 2.00000
52 -8.9488 2.00000
53 -8.8733 2.00000
54 -8.8115 2.00000
55 -8.7083 2.00000
56 -8.6503 2.00000
57 -8.3802 2.00000
58 -8.3538 2.00000
59 -8.2085 2.00000
60 -8.1929 2.00000
61 -7.9913 2.00000
62 -7.9623 2.00000
63 -7.8048 2.00000
64 -7.7905 2.00000
65 -7.7073 2.00000
66 -7.6525 2.00000
67 -7.6496 2.00000
68 -7.4058 2.00000
69 -7.3550 2.00000
70 -7.2737 2.00000
71 -7.2261 2.00000
72 -7.1745 2.00000
73 -7.0289 2.00000
74 -7.0029 2.00000
75 -6.9516 2.00000
76 -6.8946 2.00000
77 -6.7439 2.00000
78 -6.5918 2.00000
79 -6.5394 2.00000
80 -6.3841 2.00000
81 -6.3693 2.00000
82 -6.1539 2.00000
83 -6.0965 2.00000
84 -6.0363 2.00000
85 -5.5578 2.00000
86 -5.2829 2.00000
87 -5.0442 2.00372
88 -4.9880 2.01103
89 -4.7866 2.06552
90 -4.7404 2.01241
91 -4.6904 1.85909
92 -4.5795 1.11411
93 -4.5410 0.79001
94 -4.4424 0.14422
95 -3.9482 -0.00011
96 -3.7016 -0.00000
97 -3.5662 -0.00000
98 -2.8468 -0.00000
99 -2.5494 -0.00000
100 -2.1995 -0.00000
101 -2.1708 -0.00000
102 -2.1120 -0.00000
103 -1.7082 -0.00000
104 -1.5019 -0.00000
105 -1.0766 -0.00000
106 -0.9207 -0.00000
107 -0.9182 -0.00000
108 -0.7196 -0.00000
109 -0.6449 -0.00000
110 -0.5224 -0.00000
111 -0.4461 -0.00000
112 -0.3126 -0.00000
113 -0.3055 -0.00000
114 -0.2967 -0.00000
115 -0.0871 -0.00000
116 -0.0068 -0.00000
117 0.0884 -0.00000
118 0.1127 -0.00000
119 0.2198 -0.00000
120 0.2587 -0.00000
121 0.3404 -0.00000
122 0.3652 -0.00000
123 0.3961 -0.00000
124 0.4724 -0.00000
125 0.5087 -0.00000
126 0.5258 -0.00000
127 0.5590 -0.00000
128 0.5950 -0.00000
129 0.6500 -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
10.189 13.549 -0.001 0.002 0.001 0.004 -0.007 -0.002
13.549 18.016 -0.002 0.003 0.001 0.005 -0.010 -0.003
-0.001 -0.002 -4.316 0.002 -0.004 8.442 -0.004 0.007
0.002 0.003 0.002 -4.314 0.001 -0.004 8.437 -0.002
0.001 0.001 -0.004 0.001 -4.311 0.007 -0.002 8.431
0.004 0.005 8.442 -0.004 0.007 -18.646 0.006 -0.013
-0.007 -0.010 -0.004 8.437 -0.002 0.006 -18.636 0.004
-0.002 -0.003 0.007 -0.002 8.431 -0.013 0.004 -18.622
total augmentation occupancy for first ion, spin component: 1
7.898 -3.446 -0.076 0.076 -0.039 -0.016 0.014 -0.002
-3.446 1.535 0.054 -0.083 -0.007 0.009 -0.008 -0.001
-0.076 0.054 1.602 -0.031 -0.011 0.142 -0.007 0.009
0.076 -0.083 -0.031 1.642 0.058 -0.007 0.138 0.003
-0.039 -0.007 -0.011 0.058 1.746 0.009 0.003 0.139
-0.016 0.009 0.142 -0.007 0.009 0.013 -0.001 0.001
0.014 -0.008 -0.007 0.138 0.003 -0.001 0.012 0.000
-0.002 -0.001 0.009 0.003 0.139 0.001 0.000 0.012
------------------------ 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 3546.72981 3257.87979 5982.51743 428.97197 -263.32577 1007.50165
Hartree 5616.09695 5348.48979 8178.69214 371.82211 -327.24981 1008.43700
E(xc) -701.31624 -701.42497 -701.03746 -0.27760 0.12667 -0.28362
Local -11145.84010-10591.53388-16140.62913 -794.81771 588.12555 -2017.18915
n-local -18.34551 -11.73443 -21.77613 3.05475 3.10880 -6.50928
augment 4.89464 4.62017 4.55973 0.06294 -0.29136 0.89581
Kinetic 2644.18045 2635.63487 2646.49931 1.44361 -6.19739 15.07573
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -40.8372584 -45.3059107 -38.4113734 10.2600595 -5.7033035 7.9281478
in kB -7.2698366 -8.0653448 -6.8379813 1.8264927 -1.0153004 1.4113665
external PRESSURE = -7.3910542 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
-----------------------------------------------------------------------------------------------
0.831E+02 -.580E+02 -.105E+03 -.833E+02 0.594E+02 0.103E+03 0.250E+01 -.127E+01 0.278E+01 -.460E-04 0.318E-03 -.614E-03
0.521E+02 0.183E+03 -.274E+02 -.512E+02 -.180E+03 0.291E+02 -.121E+01 -.441E+01 -.103E+01 -.896E-03 0.193E-03 -.769E-03
0.169E+03 0.123E+03 0.275E+02 -.166E+03 -.122E+03 -.267E+02 -.289E+01 -.145E+01 -.114E+01 0.610E-04 0.135E-03 -.181E-03
-.168E+03 -.379E+02 -.419E+02 0.172E+03 0.439E+02 0.358E+02 -.298E+01 -.189E+01 0.522E+01 -.285E-03 -.248E-03 0.523E-03
-.413E+02 -.271E+02 -.137E+03 0.490E+02 0.250E+02 0.134E+03 -.893E+01 0.304E+01 0.487E+01 -.270E-04 -.888E-04 -.108E-03
0.592E+02 -.105E+03 -.267E+02 -.595E+02 0.104E+03 0.259E+02 -.826E+00 0.108E+01 0.112E+01 0.169E-03 -.292E-03 0.220E-03
0.550E+02 0.491E+02 0.372E+01 -.599E+02 -.520E+02 -.268E+00 0.760E+01 0.252E+01 -.576E+01 -.582E-03 0.761E-03 -.145E-02
0.130E+03 0.112E+02 0.295E+02 -.129E+03 -.136E+02 -.229E+02 -.388E+01 0.216E+01 -.541E+01 0.231E-03 0.140E-03 -.348E-03
-.621E+02 -.181E+03 -.457E+02 0.670E+02 0.181E+03 0.429E+02 -.707E+01 -.547E+01 0.422E+01 -.156E-02 0.282E-02 -.107E-02
-.622E+02 0.720E+02 0.102E+03 0.581E+02 -.653E+02 -.108E+03 0.485E+01 -.562E+01 0.702E+01 -.433E-03 0.172E-03 -.118E-02
-.387E+02 0.138E+03 -.990E+02 0.354E+02 -.139E+03 0.937E+02 0.264E+01 0.107E+01 0.339E+01 -.305E-03 -.995E-03 0.171E-02
-.553E+01 0.937E+01 -.334E+02 0.136E+02 -.432E+01 0.300E+02 -.152E+02 -.197E+02 -.716E+00 -.665E-04 0.299E-03 0.691E-03
0.254E+02 -.574E+02 -.667E+00 -.224E+02 0.604E+02 0.319E+01 -.874E+00 -.208E+01 -.328E+01 0.677E-04 -.311E-03 0.336E-03
-.140E+03 0.763E+02 0.407E+02 0.145E+03 -.810E+02 -.444E+02 -.423E+01 0.615E+01 0.382E+01 0.438E-03 0.301E-03 0.221E-03
0.160E+02 0.553E+02 0.573E+02 -.232E+02 -.579E+02 -.637E+02 0.747E+01 0.445E+01 0.602E+01 0.754E-03 -.197E-03 0.919E-04
0.828E+02 0.108E+03 -.811E+02 -.806E+02 -.108E+03 0.833E+02 -.180E+01 -.933E+00 0.462E+00 0.645E-03 0.778E-04 0.340E-03
0.146E+02 0.120E+03 0.279E+03 -.118E+02 -.133E+03 -.295E+03 -.352E+01 0.193E+02 0.183E+02 0.559E-03 0.226E-02 -.115E-02
0.576E+02 -.110E+03 -.829E+02 -.648E+02 0.113E+03 0.907E+02 0.615E+01 -.199E+01 -.885E+01 -.278E-02 0.230E-02 -.235E-02
0.966E+02 -.163E+03 0.247E+03 -.645E+02 0.162E+03 -.256E+03 -.347E+02 0.375E+01 0.648E+01 0.106E-02 0.118E-03 -.435E-03
0.262E+03 -.207E+03 -.130E+03 -.249E+03 0.232E+03 0.145E+03 -.175E+02 -.253E+02 -.150E+02 0.102E-03 0.840E-04 -.227E-03
0.836E+02 -.598E+02 0.728E+02 -.930E+02 0.595E+02 -.683E+02 0.133E+02 0.467E+00 -.652E+01 0.966E-03 0.782E-03 0.522E-03
-.204E+03 0.394E+02 0.100E+02 0.219E+03 -.454E+02 -.101E+02 -.166E+02 0.804E+01 0.258E+00 0.144E-03 0.792E-03 0.603E-03
-.138E+03 -.204E+02 0.248E+03 0.155E+03 -.623E+01 -.256E+03 -.204E+02 0.317E+02 0.817E+01 0.751E-04 -.185E-03 0.432E-03
-.220E+03 -.232E+03 0.137E+02 0.235E+03 0.236E+03 -.517E+02 -.162E+02 -.613E+01 0.340E+02 -.486E-04 -.453E-03 0.252E-03
-.909E+02 0.324E+02 -.368E+02 0.922E+02 -.339E+02 0.358E+02 0.665E+00 0.982E+00 -.557E-01 -.525E-03 0.118E-02 0.129E-02
0.748E+02 0.616E+02 -.206E+03 -.727E+02 -.810E+02 0.219E+03 0.111E+01 0.211E+02 -.108E+02 -.929E-03 0.306E-03 0.162E-02
-.577E+02 -.120E+03 0.156E+03 0.666E+02 0.118E+03 -.166E+03 -.119E+02 0.328E+01 0.132E+02 -.118E-02 0.114E-02 -.792E-03
-.219E+02 0.597E+02 0.305E+02 0.191E+02 -.562E+02 -.344E+02 0.419E+01 -.389E+01 0.125E+01 0.936E-03 0.153E-03 0.359E-03
-.525E+02 0.817E+02 -.189E+03 0.412E+02 -.861E+02 0.198E+03 0.135E+02 0.754E+01 -.812E+01 0.483E-03 0.349E-03 0.974E-04
-.686E+02 0.157E+03 0.848E+02 0.550E+02 -.157E+03 -.827E+02 0.109E+02 -.385E+01 0.317E+01 0.522E-03 -.118E-03 0.320E-04
0.423E+02 0.274E+02 -.760E+02 -.443E+02 -.301E+02 0.811E+02 0.177E+01 0.294E+01 -.435E+01 -.731E-04 0.563E-04 -.683E-04
0.136E+01 -.786E+02 -.339E+02 -.275E-01 0.822E+02 0.351E+02 -.211E+01 -.441E+01 -.116E+01 0.347E-05 0.923E-04 -.174E-03
0.258E+01 -.402E+02 0.464E+02 -.190E+01 0.372E+02 -.466E+02 0.266E+00 -.109E+01 0.334E+00 0.564E-03 0.159E-03 -.134E-03
0.300E+02 0.718E+02 -.460E+02 -.315E+02 -.746E+02 0.505E+02 0.113E+01 0.355E+01 -.381E+01 -.192E-03 -.248E-04 -.956E-04
-.332E+02 0.705E+02 0.210E+02 0.376E+02 -.727E+02 -.231E+02 -.422E+01 0.287E+01 0.154E+01 -.300E-03 -.256E-04 -.189E-03
0.550E+02 0.594E+02 0.355E+02 -.589E+02 -.607E+02 -.395E+02 0.392E+01 0.882E+00 0.370E+01 -.758E-04 0.103E-03 -.152E-03
0.738E+02 0.516E+01 0.483E+02 -.767E+02 -.444E+01 -.512E+02 0.329E+01 -.143E+01 0.338E+01 0.216E-04 0.248E-04 -.341E-04
0.631E+02 0.345E+02 -.468E+02 -.647E+02 -.351E+02 0.498E+02 0.239E+01 0.818E+00 -.410E+01 -.114E-04 0.236E-04 -.235E-04
0.150E+02 0.722E+02 0.233E+02 -.131E+02 -.760E+02 -.247E+02 -.239E+01 0.436E+01 0.147E+01 0.120E-04 0.462E-04 -.508E-04
0.738E+02 -.600E+02 0.718E+02 -.752E+02 0.613E+02 -.733E+02 0.391E+01 -.285E+01 0.314E+01 0.107E-03 0.913E-05 -.466E-04
0.110E+03 0.456E+01 -.269E+02 -.111E+03 -.489E+01 0.271E+02 0.512E+01 0.159E+01 -.998E+00 -.522E-05 0.731E-05 -.120E-04
-.295E+02 -.408E+02 0.300E+02 0.336E+02 0.433E+02 -.375E+02 -.186E+01 -.101E+01 0.373E+01 -.429E-03 0.807E-03 -.690E-03
-.357E+01 -.592E+02 -.355E+02 0.375E+01 0.640E+02 0.402E+02 -.422E+00 -.279E+01 -.264E+01 -.165E-03 0.499E-03 -.412E-05
-.889E+01 0.449E+01 -.955E+00 0.875E+01 -.329E+01 -.796E+00 -.148E+00 0.269E+00 -.666E+00 0.493E-03 0.144E-03 0.178E-03
-.109E+02 0.312E+02 0.290E+02 0.110E+02 -.316E+02 -.284E+02 -.761E+00 0.116E+01 0.974E+00 0.154E-03 -.349E-03 -.397E-03
0.196E+02 0.584E+02 -.204E+01 -.211E+02 -.606E+02 0.115E+01 0.164E+01 0.181E+01 0.159E+01 -.292E-03 -.383E-03 0.100E-03
-.209E+02 0.344E+02 -.219E+02 0.225E+02 -.350E+02 0.227E+02 -.243E+01 0.127E+01 -.363E+00 0.175E-03 -.228E-03 0.319E-03
0.813E+02 -.240E+02 -.136E+02 -.901E+02 0.275E+02 0.998E+01 0.685E+01 -.329E+01 0.257E+01 -.390E-03 0.159E-03 0.175E-03
-.116E+02 -.540E+02 -.627E+02 0.131E+02 0.562E+02 0.646E+02 -.182E+01 -.442E+01 -.271E+01 -.504E-04 0.251E-03 0.361E-03
-.102E+02 -.117E+02 0.232E+02 0.991E+01 0.103E+02 -.217E+02 -.296E+00 -.621E+00 0.416E+00 0.463E-03 0.490E-03 -.135E-03
0.148E+02 -.516E+02 0.516E+00 -.131E+02 0.511E+02 -.235E+01 0.116E+01 -.440E+00 -.141E+01 0.775E-03 -.152E-03 -.126E-02
-.713E+01 -.178E+02 -.568E+02 0.909E+01 0.259E+02 0.662E+02 0.109E+01 -.169E+01 -.393E+01 -.671E-04 -.105E-03 0.152E-03
-.942E+02 -.235E+01 -.207E+01 0.998E+02 0.263E+01 0.193E+01 -.558E+01 -.133E+00 0.760E+00 -.114E-03 -.341E-04 0.726E-04
-.169E+02 -.898E+00 0.485E+02 0.144E+02 0.782E+00 -.464E+02 -.602E+00 -.397E-01 0.628E+00 -.828E-05 0.544E-04 0.140E-03
0.701E+01 -.189E+02 -.407E+02 -.620E+01 0.180E+02 0.389E+02 0.768E+00 -.591E+00 -.125E+01 0.226E-03 -.113E-03 -.336E-03
-.395E+02 0.849E+01 -.264E+02 0.392E+02 -.818E+01 0.265E+02 -.550E-01 0.391E-02 0.152E-01 -.353E-04 0.120E-03 -.230E-04
0.221E+02 -.101E+02 -.263E+02 -.208E+02 0.101E+02 0.257E+02 0.565E+00 0.174E-01 -.425E-01 0.265E-03 0.989E-04 0.864E-04
0.159E+02 -.731E+02 0.175E+02 -.157E+02 0.767E+02 -.191E+02 0.440E+00 -.456E+01 0.190E+01 0.265E-04 -.718E-04 0.477E-04
0.784E+01 -.319E+02 -.652E+02 -.717E+01 0.324E+02 0.688E+02 -.673E-01 -.613E+00 -.479E+01 0.453E-04 -.846E-04 0.383E-04
0.619E+02 -.116E+02 -.239E+01 -.656E+02 0.972E+01 0.171E+01 0.486E+01 0.145E+01 0.241E+00 0.682E-04 -.502E-04 0.465E-04
0.129E+02 -.632E+02 0.695E+02 -.124E+02 0.625E+02 -.698E+02 0.150E+01 -.300E+01 0.230E+01 0.141E-04 -.252E-04 0.374E-04
-.409E+02 -.650E+02 -.965E+02 0.425E+02 0.702E+02 0.109E+03 -.140E+01 -.381E+01 -.943E+01 -.178E-04 -.867E-04 0.135E-04
-.348E+02 0.886E+01 0.502E+02 0.352E+02 -.889E+01 -.524E+02 -.320E+00 -.201E+00 0.290E+01 0.104E-03 0.538E-04 0.477E-04
-.619E+02 0.309E+02 -.161E+02 0.633E+02 -.319E+02 0.173E+02 -.229E+01 0.559E+00 -.168E+01 0.409E-04 0.739E-04 0.336E-04
0.353E+02 0.368E+02 0.130E+01 -.393E+02 -.386E+02 0.288E+00 0.311E+01 0.126E+01 -.832E+00 0.194E-03 -.135E-03 0.521E-04
0.554E+01 -.583E+01 0.468E+02 -.588E+01 0.754E+01 -.486E+02 0.797E+00 -.150E+01 0.240E+01 0.252E-03 -.303E-04 -.246E-04
0.321E+02 -.179E+01 -.276E+02 -.335E+02 0.254E+01 0.277E+02 0.217E+01 -.132E+01 -.960E+00 0.194E-03 0.318E-04 0.142E-03
0.680E+01 0.564E+02 -.190E+02 -.711E+01 -.573E+02 0.190E+02 0.263E+00 0.245E+01 -.262E+00 0.115E-03 -.266E-04 0.510E-04
-.154E+02 -.473E+02 -.367E+02 0.155E+02 0.479E+02 0.371E+02 -.646E+00 -.438E+01 -.242E+00 0.113E-03 0.144E-03 0.142E-04
-.714E+02 0.421E+02 -.463E+02 0.739E+02 -.434E+02 0.469E+02 -.484E+01 0.201E+01 -.182E+01 0.627E-04 0.662E-04 -.107E-04
-.668E+02 0.128E+02 0.735E+02 0.759E+02 -.111E+02 -.837E+02 -.614E+01 -.120E+01 0.700E+01 0.793E-04 -.125E-04 0.150E-04
-.150E+02 0.821E+02 -.157E+02 0.151E+02 -.836E+02 0.163E+02 -.141E+00 0.467E+01 -.212E+01 0.747E-04 -.135E-04 0.573E-05
-----------------------------------------------------------------------------------------------
0.875E+02 -.214E+02 -.485E+02 -.167E-12 -.142E-13 -.142E-13 -.875E+02 0.213E+02 0.484E+02 -.320E-04 0.134E-01 -.308E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.70762 10.58651 4.87224 2.232477 0.132628 0.688462
8.15184 7.77322 4.48147 -0.275048 -1.773980 0.750087
4.30756 9.09943 3.62292 -0.410641 -0.492256 -0.337624
20.20242 13.20911 7.07175 0.745001 4.102571 -0.841771
18.88552 12.07794 9.96631 -1.175790 0.880155 1.154620
17.67667 15.69231 6.98017 -1.123531 0.051702 0.306046
8.14053 9.60029 4.37497 2.632702 -0.385502 -2.307352
5.38110 10.62793 3.74352 -2.709038 -0.257472 1.178901
10.84735 10.98487 5.68135 -2.170589 -5.029269 1.444524
12.29713 8.85183 4.12222 0.804489 1.043773 0.635742
11.37790 8.33688 7.55890 -0.623353 -0.117653 -1.882510
19.23812 11.95029 7.25091 -7.114595 -14.636086 -4.093534
19.26975 14.73608 6.26809 2.091211 0.893413 -0.752741
19.09865 8.48770 6.59965 0.029002 1.401053 0.175995
16.95961 6.57048 5.25810 0.319268 1.874727 -0.327731
16.72959 7.26375 8.26070 0.333033 -1.079553 2.636874
8.20524 9.27723 2.43020 -0.711809 5.842003 2.578985
9.33324 10.43657 5.25825 -1.074517 0.170388 -0.981864
5.94865 11.32175 2.37297 -2.558617 2.150013 -2.514419
4.34506 11.52921 4.71869 -4.009406 -0.186572 0.213207
16.52821 12.12956 5.63794 3.947985 0.247457 -1.982181
19.60357 10.23590 6.97239 -1.698826 2.071649 0.199373
19.75154 14.17283 4.61016 -3.556089 5.058458 -0.060254
20.42724 15.97561 6.55929 -1.069562 -2.210498 -3.937686
11.50136 9.46612 6.22105 2.007965 -0.543442 -0.997759
10.31302 8.98144 8.80674 3.121396 1.706897 2.031294
10.29995 11.66033 2.09547 -3.069453 0.720155 3.281956
17.48421 7.66504 6.77279 1.394994 -0.318150 -2.582749
17.82666 7.68395 9.59041 2.127401 3.140002 0.571297
17.81089 5.29031 4.49168 -2.680016 -3.578558 5.229686
6.36550 10.00958 5.72638 -0.270446 0.261252 0.776874
7.17012 11.58333 5.13160 -0.784361 -0.801248 0.035175
7.87959 10.82655 2.21412 0.954591 -4.078262 0.165529
7.90008 7.07766 5.29671 -0.360090 0.738136 0.763500
9.03853 7.21423 4.14170 0.230176 0.701954 -0.585647
7.35554 7.60398 3.74687 -0.017434 -0.394354 -0.343328
3.55429 9.43199 2.84845 0.315786 -0.709504 0.427328
3.74231 8.92144 4.60211 0.769030 0.183395 -1.096868
4.81738 8.15579 3.30197 -0.502462 0.510049 0.024497
5.19578 11.83680 1.80903 2.524756 -1.600167 1.609055
3.32867 11.18232 4.87906 3.666655 1.260791 -0.867336
11.43932 11.31637 4.55988 2.223247 1.542794 -3.810404
10.94333 11.96715 6.62296 -0.248724 2.012238 2.101259
14.33923 9.26347 5.70505 -0.287027 1.474767 -2.416923
13.10501 7.51646 3.25806 -0.644598 0.689776 1.560246
10.53694 7.32923 6.80880 0.108348 -0.407043 0.695623
12.74786 7.65537 7.84405 -0.853508 0.680386 0.443736
9.48074 9.38120 8.46860 -1.878704 0.150524 -1.084706
10.69762 9.86996 9.33081 -0.324820 -2.184595 -0.819309
14.37959 10.28458 4.43088 -0.583049 -2.018573 1.942690
9.35706 11.98079 3.16951 2.845801 -0.934868 -3.240799
19.48795 12.90802 8.08474 3.055785 6.446405 5.434046
21.29114 13.23821 6.96024 -0.031123 0.146601 0.614091
17.85009 12.19653 4.53813 -3.163995 -0.154707 2.725922
18.05789 12.69805 11.18169 1.578217 -1.451835 -2.991055
20.66548 9.40189 9.56822 -0.393021 0.314788 0.149362
16.91571 11.98941 8.04255 1.949774 0.064730 -0.662707
17.61136 16.73611 6.53233 0.611825 -0.958610 0.282648
17.74609 15.83285 8.11401 0.599303 -0.193384 -1.136052
16.59896 15.34591 6.90965 1.153121 -0.444911 -0.446276
19.29938 15.06638 3.99456 2.000229 -3.733359 2.061335
20.52926 16.29921 7.40427 0.266330 1.366729 3.433094
19.27130 8.53119 5.07875 0.066536 -0.232840 0.682047
20.30318 8.07650 7.47033 -0.856905 -0.394470 -0.517014
15.69968 6.03882 5.67581 -0.835920 -0.541455 0.761485
16.60489 7.40074 4.03428 0.456862 0.212736 0.592814
15.44796 8.04211 8.73394 0.817746 -0.559877 -0.851687
16.53886 5.66667 8.37347 -0.044703 1.519937 -0.263735
17.99478 8.84744 9.62332 -0.495394 -3.772410 0.118588
18.79369 7.27213 9.91638 -2.390353 0.772306 -1.151171
18.43331 5.40929 3.80005 2.995775 0.510343 -3.156239
17.86462 4.26583 4.96249 0.020699 3.127781 -1.436561
-----------------------------------------------------------------------------------
total drift: -0.005957 -0.065217 -0.024916
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -331.2033040178 eV
energy without entropy= -331.1209368221 energy(sigma->0) = -331.17584829
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.681 1.550 0.014 2.246
2 0.676 1.511 0.018 2.204
3 0.667 1.465 0.016 2.148
4 0.701 1.470 0.016 2.187
5 0.844 0.846 0.001 1.691
6 0.662 1.417 0.015 2.095
7 0.676 0.882 0.253 1.811
8 0.685 1.010 0.353 2.048
9 0.704 1.056 0.295 2.055
10 0.901 0.502 0.031 1.434
11 0.674 0.940 0.217 1.832
12 0.724 0.905 0.266 1.895
13 0.658 0.821 0.225 1.703
14 0.677 0.828 0.175 1.679
15 0.679 0.944 0.203 1.825
16 0.674 0.922 0.219 1.815
17 1.303 2.637 0.003 3.942
18 1.237 2.947 0.004 4.188
19 1.253 2.893 0.009 4.155
20 1.251 2.879 0.008 4.138
21 1.318 2.544 0.001 3.863
22 1.255 2.820 0.003 4.078
23 1.280 2.751 0.007 4.038
24 1.244 2.965 0.012 4.221
25 0.998 2.055 0.005 3.058
26 0.981 2.171 0.015 3.167
27 1.123 1.615 0.002 2.740
28 0.982 2.107 0.006 3.095
29 0.969 2.100 0.010 3.078
30 0.965 2.228 0.014 3.207
31 0.161 0.002 0.000 0.164
32 0.151 0.002 0.000 0.154
33 0.085 0.000 0.000 0.085
34 0.161 0.002 0.000 0.164
35 0.160 0.002 0.000 0.162
36 0.163 0.002 0.000 0.165
37 0.156 0.002 0.000 0.158
38 0.153 0.002 0.000 0.155
39 0.157 0.002 0.000 0.159
40 0.128 0.003 0.000 0.132
41 0.128 0.003 0.000 0.131
42 0.176 0.001 0.000 0.177
43 0.167 0.001 0.000 0.168
44 0.094 0.000 0.000 0.094
45 0.125 0.000 0.000 0.125
46 0.151 0.001 0.000 0.152
47 0.142 0.001 0.000 0.143
48 0.171 0.005 0.000 0.176
49 0.144 0.003 0.000 0.147
50 0.092 0.000 0.000 0.092
51 0.108 0.001 0.000 0.109
52 0.163 0.003 0.000 0.166
53 0.152 0.002 0.000 0.154
54 0.089 0.000 0.000 0.089
55 0.108 0.000 0.000 0.108
56 0.102 0.000 0.000 0.102
57 0.091 0.000 0.000 0.091
58 0.154 0.002 0.000 0.156
59 0.152 0.002 0.000 0.154
60 0.154 0.002 0.000 0.156
61 0.115 0.002 0.000 0.118
62 0.175 0.008 0.001 0.183
63 0.145 0.001 0.000 0.146
64 0.141 0.001 0.000 0.142
65 0.158 0.001 0.000 0.159
66 0.147 0.001 0.000 0.147
67 0.141 0.001 0.000 0.141
68 0.139 0.000 0.000 0.139
69 0.129 0.002 0.000 0.131
70 0.140 0.003 0.000 0.143
71 0.184 0.006 0.000 0.190
72 0.136 0.002 0.000 0.139
--------------------------------------------------
tot 33.33 51.85 2.42 87.60
total amount of memory used by VASP MPI-rank0 563032. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8000. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 925.941
User time (sec): 818.503
System time (sec): 107.438
Elapsed time (sec): 927.878
Maximum memory used (kb): 1342640.
Average memory used (kb): N/A
Minor page faults: 476093
Major page faults: 0
Voluntary context switches: 15958