iterations/neb0_image06_iter26_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:15:54
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.358 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.371 0.426 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.462 0.522 0.412- 39 1.10 38 1.10 37 1.10 8 1.86
4 0.583 0.347 0.309- 53 1.10 52 1.10 13 1.86 12 1.89
5 0.520 0.387 0.463- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.340 0.502 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.413 0.579 0.418- 20 1.67 19 1.68 3 1.86 1 1.86
9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.230 0.337 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.380 0.426- 22 1.65 21 1.66 5 1.86 4 1.89
13 0.567 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.501 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.605 0.635 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.287 0.480 0.526- 9 1.64 7 1.65
19 0.415 0.623 0.514- 40 0.97 8 1.68
20 0.414 0.630 0.330- 41 0.97 8 1.67
21 0.608 0.331 0.494- 54 0.98 12 1.66
22 0.601 0.456 0.431- 14 1.65 12 1.65
23 0.583 0.219 0.385- 61 0.97 13 1.68
24 0.597 0.221 0.211- 62 0.97 13 1.67
25 0.215 0.407 0.588- 9 1.75 10 1.75 11 1.76
26 0.231 0.350 0.410- 48 1.02 49 1.02 11 1.72
27 0.131 0.451 0.673- 50 1.02 51 1.02 10 1.73
28 0.629 0.582 0.487- 14 1.74 16 1.75 15 1.76
29 0.617 0.616 0.298- 70 1.02 69 1.02 16 1.72
30 0.689 0.629 0.634- 71 1.02 72 1.02 15 1.72
31 0.358 0.495 0.373- 1 1.10
32 0.333 0.573 0.401- 1 1.10
33 0.367 0.595 0.596- 17 0.98
34 0.368 0.385 0.521- 2 1.10
35 0.359 0.408 0.634- 2 1.10
36 0.407 0.437 0.578- 2 1.10
37 0.494 0.549 0.412- 3 1.10
38 0.461 0.491 0.352- 3 1.10
39 0.462 0.489 0.470- 3 1.10
40 0.441 0.651 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.229 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.331 0.688- 10 1.49
45 0.202 0.427 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.545- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.360 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.445 0.623- 27 1.02
52 0.564 0.379 0.263- 4 1.10
53 0.619 0.352 0.289- 4 1.10
54 0.606 0.284 0.477- 21 0.98
55 0.502 0.419 0.417- 5 1.10
56 0.518 0.410 0.530- 5 1.10
57 0.503 0.338 0.466- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.272 0.204- 6 1.10
60 0.486 0.270 0.320- 6 1.10
61 0.585 0.171 0.383- 23 0.97
62 0.584 0.217 0.152- 24 0.97
63 0.667 0.472 0.540- 14 1.49
64 0.677 0.500 0.383- 14 1.49
65 0.608 0.671 0.603- 15 1.49
66 0.620 0.556 0.658- 15 1.49
67 0.556 0.635 0.415- 16 1.50
68 0.622 0.704 0.425- 16 1.49
69 0.600 0.578 0.268- 29 1.02
70 0.648 0.620 0.274- 29 1.02
71 0.710 0.592 0.651- 30 1.02
72 0.706 0.668 0.606- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.358440810 0.535715020 0.422993230
0.371191840 0.426491330 0.569428470
0.462126420 0.522362950 0.411900890
0.583498440 0.347097600 0.308827410
0.520278560 0.386752470 0.463454070
0.506519420 0.247480160 0.267294290
0.339535510 0.502465360 0.534104130
0.413209340 0.579235710 0.418225530
0.234341190 0.486039720 0.556642970
0.178654600 0.403070170 0.680060710
0.230240170 0.337355630 0.524151810
0.579282630 0.379847500 0.426372660
0.567420630 0.258101350 0.290851530
0.644944270 0.500536770 0.459601170
0.635973070 0.609378690 0.596953010
0.605493580 0.635319560 0.407645550
0.342850250 0.562685800 0.609347690
0.286612420 0.480314640 0.526102900
0.415163200 0.622572200 0.514211060
0.413563820 0.629985590 0.330203960
0.608372520 0.331163260 0.494060070
0.601151750 0.455527940 0.430892940
0.582526690 0.219437060 0.385229090
0.597164460 0.221271700 0.210963620
0.214653490 0.407369880 0.588135330
0.231473780 0.349600500 0.410498590
0.131114700 0.451342280 0.672909200
0.629360980 0.581591450 0.486578610
0.616665750 0.615834970 0.298154420
0.688795410 0.629285710 0.633612600
0.358223700 0.495213980 0.372982080
0.333321230 0.572563280 0.400913560
0.366588100 0.594877780 0.596224610
0.367857170 0.385481670 0.520960200
0.358531260 0.408435870 0.633939300
0.406905900 0.437479500 0.577700210
0.494425400 0.548765240 0.411815000
0.460547990 0.490937630 0.351579320
0.462083410 0.488995900 0.470162780
0.440662660 0.651496190 0.524177440
0.442352570 0.637535970 0.302480960
0.228562250 0.531757930 0.634629110
0.208828650 0.512670760 0.478928170
0.165796210 0.331354350 0.688218490
0.201713840 0.427469270 0.761898830
0.276176140 0.315698400 0.549046570
0.197108950 0.283968020 0.544511450
0.257880890 0.373728230 0.382665710
0.202988510 0.360440930 0.376600270
0.130948870 0.498961060 0.696546620
0.108472580 0.445405270 0.623078870
0.563982660 0.378997190 0.263117770
0.618781380 0.352299490 0.289026470
0.605875040 0.284084600 0.476584960
0.502038410 0.418806480 0.416690290
0.518448700 0.409985720 0.529838140
0.503168760 0.338144440 0.466024190
0.497248950 0.194349890 0.262734270
0.497201930 0.271605490 0.203946630
0.486137940 0.270304630 0.320158320
0.585457740 0.171116830 0.382912620
0.583915980 0.217083070 0.152279810
0.666974200 0.471815770 0.540234920
0.676619030 0.500188050 0.382931410
0.608410080 0.671383510 0.603382860
0.619568850 0.556290930 0.658455010
0.555715800 0.634595310 0.415135120
0.622482020 0.704165600 0.425459490
0.600169850 0.577577830 0.267741570
0.648239710 0.619630410 0.273688950
0.710082800 0.592004840 0.651081460
0.705716140 0.668225990 0.606195000
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)
0.35844081 0.53571502 0.42299323
0.37119184 0.42649133 0.56942847
0.46212642 0.52236295 0.41190089
0.58349844 0.34709760 0.30882741
0.52027856 0.38675247 0.46345407
0.50651942 0.24748016 0.26729429
0.33953551 0.50246536 0.53410413
0.41320934 0.57923571 0.41822553
0.23434119 0.48603972 0.55664297
0.17865460 0.40307017 0.68006071
0.23024017 0.33735563 0.52415181
0.57928263 0.37984750 0.42637266
0.56742063 0.25810135 0.29085153
0.64494427 0.50053677 0.45960117
0.63597307 0.60937869 0.59695301
0.60549358 0.63531956 0.40764555
0.34285025 0.56268580 0.60934769
0.28661242 0.48031464 0.52610290
0.41516320 0.62257220 0.51421106
0.41356382 0.62998559 0.33020396
0.60837252 0.33116326 0.49406007
0.60115175 0.45552794 0.43089294
0.58252669 0.21943706 0.38522909
0.59716446 0.22127170 0.21096362
0.21465349 0.40736988 0.58813533
0.23147378 0.34960050 0.41049859
0.13111470 0.45134228 0.67290920
0.62936098 0.58159145 0.48657861
0.61666575 0.61583497 0.29815442
0.68879541 0.62928571 0.63361260
0.35822370 0.49521398 0.37298208
0.33332123 0.57256328 0.40091356
0.36658810 0.59487778 0.59622461
0.36785717 0.38548167 0.52096020
0.35853126 0.40843587 0.63393930
0.40690590 0.43747950 0.57770021
0.49442540 0.54876524 0.41181500
0.46054799 0.49093763 0.35157932
0.46208341 0.48899590 0.47016278
0.44066266 0.65149619 0.52417744
0.44235257 0.63753597 0.30248096
0.22856225 0.53175793 0.63462911
0.20882865 0.51267076 0.47892817
0.16579621 0.33135435 0.68821849
0.20171384 0.42746927 0.76189883
0.27617614 0.31569840 0.54904657
0.19710895 0.28396802 0.54451145
0.25788089 0.37372823 0.38266571
0.20298851 0.36044093 0.37660027
0.13094887 0.49896106 0.69654662
0.10847258 0.44540527 0.62307887
0.56398266 0.37899719 0.26311777
0.61878138 0.35229949 0.28902647
0.60587504 0.28408460 0.47658496
0.50203841 0.41880648 0.41669029
0.51844870 0.40998572 0.52983814
0.50316876 0.33814444 0.46602419
0.49724895 0.19434989 0.26273427
0.49720193 0.27160549 0.20394663
0.48613794 0.27030463 0.32015832
0.58545774 0.17111683 0.38291262
0.58391598 0.21708307 0.15227981
0.66697420 0.47181577 0.54023492
0.67661903 0.50018805 0.38293141
0.60841008 0.67138351 0.60338286
0.61956885 0.55629093 0.65845501
0.55571580 0.63459531 0.41513512
0.62248202 0.70416560 0.42545949
0.60016985 0.57757783 0.26774157
0.64823971 0.61963041 0.27368895
0.71008280 0.59200484 0.65108146
0.70571614 0.66822599 0.60619500
position of ions in cartesian coordinates (Angst):
10.75322430 10.71430040 6.34489845
11.13575520 8.52982660 8.54142705
13.86379260 10.44725900 6.17851335
17.50495320 6.94195200 4.63241115
15.60835680 7.73504940 6.95181105
15.19558260 4.94960320 4.00941435
10.18606530 10.04930720 8.01156195
12.39628020 11.58471420 6.27338295
7.03023570 9.72079440 8.34964455
5.35963800 8.06140340 10.20091065
6.90720510 6.74711260 7.86227715
17.37847890 7.59695000 6.39558990
17.02261890 5.16202700 4.36277295
19.34832810 10.01073540 6.89401755
19.07919210 12.18757380 8.95429515
18.16480740 12.70639120 6.11468325
10.28550750 11.25371600 9.14021535
8.59837260 9.60629280 7.89154350
12.45489600 12.45144400 7.71316590
12.40691460 12.59971180 4.95305940
18.25117560 6.62326520 7.41090105
18.03455250 9.11055880 6.46339410
17.47580070 4.38874120 5.77843635
17.91493380 4.42543400 3.16445430
6.43960470 8.14739760 8.82202995
6.94421340 6.99201000 6.15747885
3.93344100 9.02684560 10.09363800
18.88082940 11.63182900 7.29867915
18.49997250 12.31669940 4.47231630
20.66386230 12.58571420 9.50418900
10.74671100 9.90427960 5.59473120
9.99963690 11.45126560 6.01370340
10.99764300 11.89755560 8.94336915
11.03571510 7.70963340 7.81440300
10.75593780 8.16871740 9.50908950
12.20717700 8.74959000 8.66550315
14.83276200 10.97530480 6.17722500
13.81643970 9.81875260 5.27368980
13.86250230 9.77991800 7.05244170
13.21987980 13.02992380 7.86266160
13.27057710 12.75071940 4.53721440
6.85686750 10.63515860 9.51943665
6.26485950 10.25341520 7.18392255
4.97388630 6.62708700 10.32327735
6.05141520 8.54938540 11.42848245
8.28528420 6.31396800 8.23569855
5.91326850 5.67936040 8.16767175
7.73642670 7.47456460 5.73998565
6.08965530 7.20881860 5.64900405
3.92846610 9.97922120 10.44819930
3.25417740 8.90810540 9.34618305
16.91947980 7.57994380 3.94676655
18.56344140 7.04598980 4.33539705
18.17625120 5.68169200 7.14877440
15.06115230 8.37612960 6.25035435
15.55346100 8.19971440 7.94757210
15.09506280 6.76288880 6.99036285
14.91746850 3.88699780 3.94101405
14.91605790 5.43210980 3.05919945
14.58413820 5.40609260 4.80237480
17.56373220 3.42233660 5.74368930
17.51747940 4.34166140 2.28419715
20.00922600 9.43631540 8.10352380
20.29857090 10.00376100 5.74397115
18.25230240 13.42767020 9.05074290
18.58706550 11.12581860 9.87682515
16.67147400 12.69190620 6.22702680
18.67446060 14.08331200 6.38189235
18.00509550 11.55155660 4.01612355
19.44719130 12.39260820 4.10533425
21.30248400 11.84009680 9.76622190
21.17148420 13.36451980 9.09292500
--------------------------------------------------------------------------------------------------------
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 1508473. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2400
Maximum index for augmentation-charges 4251 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1620278E+04 (-0.4228135E+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 = 15272.02729682
-Hartree energ DENC = -20789.45608163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93844912
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01703315
eigenvalues EBANDS = -932.09870926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1620.27794039 eV
energy without entropy = 1620.26090724 energy(sigma->0) = 1620.27226267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319414E+04 (-0.1241056E+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 = 15272.02729682
-Hartree energ DENC = -20789.45608163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93844912
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01260863
eigenvalues EBANDS = -2251.50792336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.86430177 eV
energy without entropy = 300.85169314 energy(sigma->0) = 300.86009889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6588670E+03 (-0.6548307E+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 = 15272.02729682
-Hartree energ DENC = -20789.45608163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93844912
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01337717
eigenvalues EBANDS = -2910.37569844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.00270477 eV
energy without entropy = -358.01608194 energy(sigma->0) = -358.00716383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7520324E+02 (-0.7492873E+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 = 15272.02729682
-Hartree energ DENC = -20789.45608163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93844912
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03027775
eigenvalues EBANDS = -2985.59584075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.20594650 eV
energy without entropy = -433.23622425 energy(sigma->0) = -433.21603908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1687750E+01 (-0.1685338E+01)
number of electron 184.0000001 magnetization
augmentation part 8.2903501 magnetization
Broyden mixing:
rms(total) = 0.42660E+01 rms(broyden)= 0.42634E+01
rms(prec ) = 0.44260E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -20789.45608163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93844912
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03050175
eigenvalues EBANDS = -2987.28381525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.89369700 eV
energy without entropy = -434.92419875 energy(sigma->0) = -434.90386425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4597106E+02 (-0.1505116E+02)
number of electron 183.9999999 magnetization
augmentation part 6.3915144 magnetization
Broyden mixing:
rms(total) = 0.20851E+01 rms(broyden)= 0.20843E+01
rms(prec ) = 0.21228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21215.70006365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.26175793
PAW double counting = 10129.16626676 -9983.67810738
entropy T*S EENTRO = 0.04405131
eigenvalues EBANDS = -2535.28554258
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.92263519 eV
energy without entropy = -388.96668650 energy(sigma->0) = -388.93731896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3481745E+01 (-0.1255738E+01)
number of electron 183.9999999 magnetization
augmentation part 6.1010468 magnetization
Broyden mixing:
rms(total) = 0.10420E+01 rms(broyden)= 0.10417E+01
rms(prec ) = 0.10671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2873 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21355.32224327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.43648571
PAW double counting = 15036.22607057 -14891.45059317
entropy T*S EENTRO = 0.04595546
eigenvalues EBANDS = -2399.64556748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.44088977 eV
energy without entropy = -385.48684522 energy(sigma->0) = -385.45620825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1417802E+01 (-0.2726808E+00)
number of electron 183.9999999 magnetization
augmentation part 6.1942898 magnetization
Broyden mixing:
rms(total) = 0.43250E+00 rms(broyden)= 0.43243E+00
rms(prec ) = 0.45086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
2.2519 1.0713 1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21425.83099919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.41652299
PAW double counting = 17267.25060405 -17122.69342331
entropy T*S EENTRO = 0.02109945
eigenvalues EBANDS = -2331.45589453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.02308812 eV
energy without entropy = -384.04418758 energy(sigma->0) = -384.03012127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5713720E+00 (-0.6154134E-01)
number of electron 183.9999999 magnetization
augmentation part 6.1664968 magnetization
Broyden mixing:
rms(total) = 0.98863E-01 rms(broyden)= 0.98775E-01
rms(prec ) = 0.11841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
2.2913 1.0178 1.0178 1.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21505.02246753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.52791480
PAW double counting = 18926.94507246 -18782.68311807
entropy T*S EENTRO = 0.03440790
eigenvalues EBANDS = -2255.52252811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45171613 eV
energy without entropy = -383.48612403 energy(sigma->0) = -383.46318543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5527894E-01 (-0.1394655E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1537090 magnetization
Broyden mixing:
rms(total) = 0.81350E-01 rms(broyden)= 0.81232E-01
rms(prec ) = 0.96356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
2.2445 1.3530 1.0201 1.0201 0.6306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21526.99803320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17318796
PAW double counting = 19028.88934621 -18884.58868861
entropy T*S EENTRO = 0.04405190
eigenvalues EBANDS = -2234.18530388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39643719 eV
energy without entropy = -383.44048909 energy(sigma->0) = -383.41112116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1650249E-01 (-0.3130390E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1518606 magnetization
Broyden mixing:
rms(total) = 0.65659E-01 rms(broyden)= 0.65499E-01
rms(prec ) = 0.80623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2372
2.2088 1.5324 1.1568 1.1568 0.9376 0.4306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21535.90979435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32560641
PAW double counting = 19010.37696122 -18866.03438918
entropy T*S EENTRO = 0.04150580
eigenvalues EBANDS = -2225.44882702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37993470 eV
energy without entropy = -383.42144050 energy(sigma->0) = -383.39376997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1445542E-01 (-0.6194713E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1530896 magnetization
Broyden mixing:
rms(total) = 0.51388E-01 rms(broyden)= 0.51194E-01
rms(prec ) = 0.64358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3019
2.3019 2.3019 1.1046 1.1046 0.9794 0.9794 0.3415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21549.74557796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58541639
PAW double counting = 19007.01218497 -18862.61830761
entropy T*S EENTRO = 0.04367340
eigenvalues EBANDS = -2211.91187089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36547928 eV
energy without entropy = -383.40915268 energy(sigma->0) = -383.38003708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1181872E-01 (-0.6572827E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1514450 magnetization
Broyden mixing:
rms(total) = 0.43691E-01 rms(broyden)= 0.43514E-01
rms(prec ) = 0.52704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
2.2961 2.2961 1.1617 1.1617 0.9695 0.9695 0.3418 0.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21566.99175911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90864651
PAW double counting = 19004.48535595 -18860.05024070
entropy T*S EENTRO = 0.04238501
eigenvalues EBANDS = -2195.01705064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35366055 eV
energy without entropy = -383.39604556 energy(sigma->0) = -383.36778889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5740573E-03 (-0.3231370E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1490781 magnetization
Broyden mixing:
rms(total) = 0.20363E-01 rms(broyden)= 0.20181E-01
rms(prec ) = 0.30364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2463
2.9201 2.5926 1.0801 1.0801 0.9916 0.9916 0.8716 0.3445 0.3445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21570.53436292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96687721
PAW double counting = 19003.74071926 -18859.30344056
entropy T*S EENTRO = 0.04138211
eigenvalues EBANDS = -2191.53326401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35308650 eV
energy without entropy = -383.39446860 energy(sigma->0) = -383.36688053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3002247E-02 (-0.7562354E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1485533 magnetization
Broyden mixing:
rms(total) = 0.15531E-01 rms(broyden)= 0.15523E-01
rms(prec ) = 0.22233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3015
3.1742 2.5078 1.2717 1.2717 1.1549 1.1549 1.0388 0.7716 0.3348 0.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21583.03457352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13290578
PAW double counting = 18974.04411598 -18829.57547486
entropy T*S EENTRO = 0.04060830
eigenvalues EBANDS = -2179.23267284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35608874 eV
energy without entropy = -383.39669704 energy(sigma->0) = -383.36962484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1396256E-01 (-0.7020951E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1468069 magnetization
Broyden mixing:
rms(total) = 0.12956E-01 rms(broyden)= 0.12936E-01
rms(prec ) = 0.17084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3772
3.9861 2.5117 1.9591 1.2429 1.0059 1.0059 0.9752 0.9752 0.8148 0.3365
0.3365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21592.26853524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22400664
PAW double counting = 18966.21397502 -18821.74561267
entropy T*S EENTRO = 0.04052250
eigenvalues EBANDS = -2170.10340996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37005130 eV
energy without entropy = -383.41057380 energy(sigma->0) = -383.38355880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1078755E-01 (-0.3905077E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1461081 magnetization
Broyden mixing:
rms(total) = 0.11228E-01 rms(broyden)= 0.11179E-01
rms(prec ) = 0.13464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4547
4.7183 2.5487 2.1319 1.1634 1.1634 1.2007 1.2007 0.9472 0.9472 0.7612
0.3371 0.3371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21600.02116111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27784282
PAW double counting = 18950.76637297 -18806.29405858
entropy T*S EENTRO = 0.03966973
eigenvalues EBANDS = -2162.41850711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38083886 eV
energy without entropy = -383.42050859 energy(sigma->0) = -383.39406210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9228293E-02 (-0.2137051E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1461711 magnetization
Broyden mixing:
rms(total) = 0.92879E-02 rms(broyden)= 0.92787E-02
rms(prec ) = 0.10482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4359
5.0152 2.4948 2.4948 1.2076 1.2076 1.1444 1.1444 0.9894 0.8263 0.8263
0.6426 0.3370 0.3370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21603.61585189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29158711
PAW double counting = 18948.24362303 -18803.76966098
entropy T*S EENTRO = 0.04007859
eigenvalues EBANDS = -2158.84884543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39006715 eV
energy without entropy = -383.43014574 energy(sigma->0) = -383.40342668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4267114E-02 (-0.4355935E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1461489 magnetization
Broyden mixing:
rms(total) = 0.66712E-02 rms(broyden)= 0.66678E-02
rms(prec ) = 0.76954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4473
5.3880 2.5094 2.5094 1.2578 1.2578 0.9775 0.9775 1.0770 1.0770 1.0532
0.7515 0.7515 0.3371 0.3371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21604.69020175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29412198
PAW double counting = 18951.67689657 -18807.20387218
entropy T*S EENTRO = 0.03985940
eigenvalues EBANDS = -2157.78014071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39433426 eV
energy without entropy = -383.43419367 energy(sigma->0) = -383.40762073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4124514E-02 (-0.4544962E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1464894 magnetization
Broyden mixing:
rms(total) = 0.28757E-02 rms(broyden)= 0.28629E-02
rms(prec ) = 0.38196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5143
6.2038 2.6762 2.4323 1.5685 1.5685 1.0219 1.0219 1.0564 1.0564 0.9221
0.9221 0.8921 0.6979 0.3371 0.3371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21605.48710970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28987551
PAW double counting = 18953.16750154 -18808.69280508
entropy T*S EENTRO = 0.03994675
eigenvalues EBANDS = -2156.98487021
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39845878 eV
energy without entropy = -383.43840553 energy(sigma->0) = -383.41177436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5706137E-02 (-0.2816434E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1464026 magnetization
Broyden mixing:
rms(total) = 0.18685E-02 rms(broyden)= 0.18634E-02
rms(prec ) = 0.24628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
6.7787 3.0894 2.3262 1.8541 1.3092 1.3092 1.1158 1.1158 0.9988 0.9988
0.8921 0.8921 0.8376 0.7275 0.3371 0.3371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21606.47764712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28402459
PAW double counting = 18955.84600810 -18811.36985044
entropy T*S EENTRO = 0.03995022
eigenvalues EBANDS = -2155.99565269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40416492 eV
energy without entropy = -383.44411514 energy(sigma->0) = -383.41748166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3057908E-02 (-0.1309975E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1463979 magnetization
Broyden mixing:
rms(total) = 0.21080E-02 rms(broyden)= 0.21056E-02
rms(prec ) = 0.24658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6435
7.4439 3.6583 2.1535 2.1535 1.5905 1.5905 1.0165 1.0165 1.0608 1.0608
1.0779 0.9521 0.9521 0.8383 0.7001 0.3371 0.3371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21606.82578903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27790981
PAW double counting = 18956.82146786 -18812.34508594
entropy T*S EENTRO = 0.03992423
eigenvalues EBANDS = -2155.64465216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40722282 eV
energy without entropy = -383.44714705 energy(sigma->0) = -383.42053090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2650371E-02 (-0.1852511E-04)
number of electron 184.0000000 magnetization
augmentation part 6.1463289 magnetization
Broyden mixing:
rms(total) = 0.67486E-03 rms(broyden)= 0.66950E-03
rms(prec ) = 0.87722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6863
7.7957 4.2743 2.4344 2.4344 1.4833 1.4833 1.0343 1.0343 1.0168 1.0168
1.1843 1.0457 1.0457 0.8444 0.8444 0.7077 0.3371 0.3371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21607.00118349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27222975
PAW double counting = 18957.06903992 -18812.59267771
entropy T*S EENTRO = 0.03986227
eigenvalues EBANDS = -2155.46614636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40987320 eV
energy without entropy = -383.44973547 energy(sigma->0) = -383.42316062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.8188640E-03 (-0.3602559E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1462257 magnetization
Broyden mixing:
rms(total) = 0.55475E-03 rms(broyden)= 0.55442E-03
rms(prec ) = 0.67554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7079
8.1607 4.4251 2.5006 2.5006 1.6651 1.6651 1.2499 1.2499 1.0282 1.0282
1.0589 1.0589 0.9270 0.9270 0.8204 0.7923 0.7178 0.3371 0.3371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21607.05799177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27155298
PAW double counting = 18957.57087675 -18813.09455834
entropy T*S EENTRO = 0.03985612
eigenvalues EBANDS = -2155.40943020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41069206 eV
energy without entropy = -383.45054818 energy(sigma->0) = -383.42397743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3575151E-03 (-0.1355439E-05)
number of electron 184.0000000 magnetization
augmentation part 6.1462098 magnetization
Broyden mixing:
rms(total) = 0.41875E-03 rms(broyden)= 0.41825E-03
rms(prec ) = 0.50037E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7096
8.2904 4.8527 2.5815 2.5815 1.5634 1.5634 1.2482 1.2482 1.0831 1.0831
0.9659 0.9659 1.1571 0.9349 0.9349 0.8806 0.8806 0.7027 0.3371 0.3371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21607.07304453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27097609
PAW double counting = 18957.01089062 -18812.53453063
entropy T*S EENTRO = 0.03985122
eigenvalues EBANDS = -2155.39419476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41104957 eV
energy without entropy = -383.45090079 energy(sigma->0) = -383.42433331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2028478E-03 (-0.7293849E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1462106 magnetization
Broyden mixing:
rms(total) = 0.28643E-03 rms(broyden)= 0.28609E-03
rms(prec ) = 0.34888E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7488
8.5132 5.0218 2.6956 2.5515 1.7557 1.7557 1.5205 1.5205 1.0311 1.0311
1.0539 1.0539 0.3371 0.3371 1.1597 1.1597 0.9164 0.9164 0.8528 0.8346
0.7067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21607.06847122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27085074
PAW double counting = 18956.71778619 -18812.24152656
entropy T*S EENTRO = 0.03984684
eigenvalues EBANDS = -2155.39874083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41125242 eV
energy without entropy = -383.45109927 energy(sigma->0) = -383.42453470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1429938E-03 (-0.6989452E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1462215 magnetization
Broyden mixing:
rms(total) = 0.25257E-03 rms(broyden)= 0.25231E-03
rms(prec ) = 0.28534E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7633
8.7263 5.4357 3.0996 2.5043 1.9663 1.9663 1.1676 1.1676 1.3565 1.3565
1.0073 1.0073 1.0460 1.0460 0.3371 0.3371 0.9619 0.9619 0.9775 0.8290
0.8290 0.7058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21607.07266360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27091744
PAW double counting = 18956.54158297 -18812.06534635
entropy T*S EENTRO = 0.03984363
eigenvalues EBANDS = -2155.39473192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41139542 eV
energy without entropy = -383.45123905 energy(sigma->0) = -383.42467663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6829326E-04 (-0.3045361E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1462203 magnetization
Broyden mixing:
rms(total) = 0.14267E-03 rms(broyden)= 0.14262E-03
rms(prec ) = 0.16607E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7404
8.7398 5.5376 3.1867 2.4382 1.7852 1.7852 1.2114 1.2114 1.5018 1.5018
1.0259 1.0259 0.3371 0.3371 1.0255 1.0255 1.1369 0.9954 0.9954 0.8464
0.8464 0.8266 0.7060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21607.06898918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27077101
PAW double counting = 18956.36871403 -18811.89248806
entropy T*S EENTRO = 0.03984565
eigenvalues EBANDS = -2155.39831957
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41146371 eV
energy without entropy = -383.45130936 energy(sigma->0) = -383.42474559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1645183E-04 (-0.1619613E-06)
number of electron 184.0000000 magnetization
augmentation part 6.1462264 magnetization
Broyden mixing:
rms(total) = 0.12529E-03 rms(broyden)= 0.12519E-03
rms(prec ) = 0.14526E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7430
8.7984 5.7178 3.2988 2.4991 2.0017 2.0017 1.0968 1.0968 1.4657 1.3437
1.3437 1.0534 1.0534 0.3371 0.3371 0.9836 0.9836 1.1180 1.1180 0.9116
0.9116 0.8271 0.8271 0.7056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21607.06685449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27080225
PAW double counting = 18956.38505136 -18811.90878755
entropy T*S EENTRO = 0.03984596
eigenvalues EBANDS = -2155.40054010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41148016 eV
energy without entropy = -383.45132612 energy(sigma->0) = -383.42476215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2740439E-04 (-0.8552144E-07)
number of electron 184.0000000 magnetization
augmentation part 6.1462241 magnetization
Broyden mixing:
rms(total) = 0.71712E-04 rms(broyden)= 0.71683E-04
rms(prec ) = 0.86296E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7908
8.9377 6.0942 3.8541 2.4627 2.4627 1.8956 1.8956 1.1002 1.1002 1.4119
1.4119 0.3371 0.3371 1.0364 1.0364 1.0087 1.0087 1.0904 1.0638 1.0638
0.8931 0.8931 0.8343 0.8343 0.7059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21607.06295727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27078105
PAW double counting = 18956.42107188 -18811.94480912
entropy T*S EENTRO = 0.03984012
eigenvalues EBANDS = -2155.40443664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41150757 eV
energy without entropy = -383.45134768 energy(sigma->0) = -383.42478761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1765138E-04 (-0.8315345E-07)
number of electron 184.0000000 magnetization
augmentation part 6.1462173 magnetization
Broyden mixing:
rms(total) = 0.42848E-04 rms(broyden)= 0.42778E-04
rms(prec ) = 0.51996E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7994
8.9575 6.3869 4.1159 2.5763 2.5763 1.9337 1.9337 1.0841 1.0841 1.3518
1.3518 0.3371 0.3371 1.0530 1.0530 1.0020 1.0020 1.1670 1.1670 1.2039
0.9357 0.9357 0.7061 0.8446 0.8446 0.8433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21607.06192006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27085116
PAW double counting = 18956.45558025 -18811.97933151
entropy T*S EENTRO = 0.03983717
eigenvalues EBANDS = -2155.40554465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41152522 eV
energy without entropy = -383.45136239 energy(sigma->0) = -383.42480427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7002502E-05 (-0.2810262E-07)
number of electron 184.0000000 magnetization
augmentation part 6.1462173 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15272.02729682
-Hartree energ DENC = -21607.05915907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27082454
PAW double counting = 18956.48557031 -18812.00932766
entropy T*S EENTRO = 0.03983685
eigenvalues EBANDS = -2155.40827960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41153222 eV
energy without entropy = -383.45136907 energy(sigma->0) = -383.42481117
--------------------------------------------------------------------------------------------------------
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 -57.6225 2 -57.5430 3 -57.8974 4 -57.7024 5 -57.5564
6 -58.0386 7 -93.1921 8 -93.4496 9 -93.2922 10 -93.0139
11 -92.9656 12 -93.2239 13 -93.6002 14 -93.3093 15 -93.0407
16 -93.1924 17 -79.4892 18 -79.9300 19 -80.4082 20 -80.1545
21 -79.5505 22 -79.9369 23 -80.5175 24 -80.2972 25 -72.1792
26 -72.3588 27 -72.5051 28 -72.1688 29 -72.6631 30 -72.3903
31 -41.7205 32 -41.6479 33 -43.5429 34 -41.3541 35 -41.3011
36 -41.3835 37 -41.7214 38 -41.7924 39 -41.7094 40 -44.7475
41 -44.5700 42 -40.0474 43 -39.9487 44 -40.0163 45 -40.0141
46 -39.9215 47 -39.9994 48 -43.0700 49 -43.0825 50 -43.2014
51 -43.2131 52 -41.8311 53 -41.7331 54 -43.6264 55 -41.4770
56 -41.4164 57 -41.4646 58 -41.8233 59 -41.8755 60 -41.8099
61 -44.8230 62 -44.7286 63 -40.0777 64 -40.0333 65 -40.1079
66 -40.0718 67 -40.1661 68 -40.1738 69 -43.3501 70 -43.3303
71 -43.1303 72 -43.1391
E-fermi : -5.3527 XC(G=0): -1.0331 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0762 2.00000
2 -24.9179 2.00000
3 -24.5149 2.00000
4 -24.4218 2.00000
5 -24.2610 2.00000
6 -24.2225 2.00000
7 -23.7380 2.00000
8 -23.7007 2.00000
9 -20.8393 2.00000
10 -20.6890 2.00000
11 -20.5589 2.00000
12 -20.5035 2.00000
13 -19.8156 2.00000
14 -19.7373 2.00000
15 -17.3580 2.00000
16 -17.2681 2.00000
17 -16.8853 2.00000
18 -16.7324 2.00000
19 -16.4375 2.00000
20 -16.3312 2.00000
21 -13.7425 2.00000
22 -13.7323 2.00000
23 -13.4662 2.00000
24 -13.3077 2.00000
25 -13.0342 2.00000
26 -12.9767 2.00000
27 -12.5468 2.00000
28 -12.4096 2.00000
29 -12.3856 2.00000
30 -12.3353 2.00000
31 -11.8180 2.00000
32 -11.7683 2.00000
33 -11.7405 2.00000
34 -11.6148 2.00000
35 -11.5356 2.00000
36 -11.4755 2.00000
37 -10.7361 2.00000
38 -10.6478 2.00000
39 -10.3344 2.00000
40 -10.2964 2.00000
41 -10.0844 2.00000
42 -10.0177 2.00000
43 -9.8971 2.00000
44 -9.8467 2.00000
45 -9.8150 2.00000
46 -9.8112 2.00000
47 -9.7327 2.00000
48 -9.6642 2.00000
49 -9.5342 2.00000
50 -9.5046 2.00000
51 -9.4056 2.00000
52 -9.3675 2.00000
53 -9.2471 2.00000
54 -9.1921 2.00000
55 -9.1566 2.00000
56 -9.1240 2.00000
57 -8.8530 2.00000
58 -8.8198 2.00000
59 -8.7686 2.00000
60 -8.6873 2.00000
61 -8.6437 2.00000
62 -8.4831 2.00000
63 -8.3349 2.00000
64 -8.2647 2.00000
65 -8.2304 2.00000
66 -8.1574 2.00000
67 -8.0534 2.00000
68 -8.0167 2.00000
69 -7.8624 2.00000
70 -7.7870 2.00000
71 -7.7427 2.00000
72 -7.5705 2.00000
73 -7.4901 2.00000
74 -7.4109 2.00000
75 -7.3419 2.00000
76 -7.2623 2.00000
77 -7.2195 2.00000
78 -7.1604 2.00000
79 -7.0813 2.00000
80 -7.0294 2.00000
81 -6.8812 2.00000
82 -6.8406 2.00000
83 -6.7403 2.00000
84 -6.6113 2.00000
85 -6.2807 2.00000
86 -6.2670 2.00000
87 -6.0489 2.00001
88 -6.0074 2.00004
89 -5.8317 2.00366
90 -5.5800 2.06820
91 -5.5388 2.03262
92 -5.4861 1.89548
93 -0.9555 -0.00000
94 -0.7121 -0.00000
95 -0.5757 -0.00000
96 -0.4728 -0.00000
97 -0.2986 -0.00000
98 -0.2764 -0.00000
99 -0.1148 -0.00000
100 -0.0318 -0.00000
101 0.0368 0.00000
102 0.1817 0.00000
103 0.2085 0.00000
104 0.2373 0.00000
105 0.2879 0.00000
106 0.3448 0.00000
107 0.4076 0.00000
108 0.4252 0.00000
109 0.4807 0.00000
110 0.5024 0.00000
111 0.5320 0.00000
112 0.5729 0.00000
113 0.6177 0.00000
114 0.6664 0.00000
115 0.7077 0.00000
116 0.7199 0.00000
117 0.7454 0.00000
118 0.7746 0.00000
119 0.8210 0.00000
120 0.8444 0.00000
121 0.8591 0.00000
122 0.8844 0.00000
123 0.9119 0.00000
124 0.9280 0.00000
125 0.9899 0.00000
126 1.0218 0.00000
127 1.0592 0.00000
128 1.0708 0.00000
129 1.0910 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
10.182 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.540 18.004 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.449 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.442 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.443
-0.001 -0.001 8.449 0.004 -0.005 -18.669 -0.008 0.010
0.011 0.014 0.004 8.442 0.002 -0.008 -18.655 -0.004
0.004 0.006 -0.005 0.002 8.443 0.010 -0.004 -18.656
total augmentation occupancy for first ion, spin component: 1
7.252 -3.072 0.019 -0.195 -0.114 0.003 -0.030 -0.018
-3.072 1.327 -0.014 0.157 0.084 -0.001 0.017 0.010
0.019 -0.014 1.591 -0.005 0.003 0.137 0.005 -0.006
-0.195 0.157 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.114 0.084 0.003 -0.006 1.593 -0.006 0.002 0.128
0.003 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3068.93413 5676.53227 6526.54856 1122.81084 1080.73637 -955.46834
Hartree 5134.20838 7705.55166 8767.28901 898.70392 917.08922 -911.48851
E(xc) -724.15236 -723.66064 -724.21585 0.66418 0.40603 0.02134
Local -10183.22134-15345.34770-17298.61322 -1979.09664 -1984.28046 1879.46043
n-local -63.34265 -63.55439 -66.09610 0.46602 0.46462 1.02120
augment 9.98966 9.33279 11.86422 -2.15387 -0.59714 -0.51243
Kinetic 2734.28501 2718.47409 2758.76710 -42.82653 -13.78960 -12.92154
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5364287 -9.9091777 -11.6935485 -1.4320795 0.0290479 0.1121630
in kB -1.8756919 -1.7640289 -2.0816820 -0.2549384 0.0051711 0.0199672
external PRESSURE = -1.9071343 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.347E+02 -.129E+02 0.319E+02 -.374E+02 0.160E+02 -.353E+02 0.274E+01 -.321E+01 0.345E+01 -.501E-05 0.621E-06 0.161E-04
0.107E+02 -.866E+01 -.752E+02 -.110E+02 0.109E+02 0.800E+02 0.267E+00 -.226E+01 -.488E+01 -.150E-04 -.117E-04 0.639E-05
0.432E+02 0.637E+02 -.207E+02 -.456E+02 -.685E+02 0.209E+02 0.255E+01 0.472E+01 -.233E+00 -.470E-05 0.117E-04 0.242E-04
0.368E+02 0.768E+02 0.163E+02 -.382E+02 -.820E+02 -.166E+02 0.141E+01 0.519E+01 0.332E+00 -.740E-05 -.337E-04 0.109E-04
0.357E+02 -.682E+01 0.685E+02 -.372E+02 0.915E+01 -.731E+02 0.143E+01 -.233E+01 0.459E+01 -.156E-04 0.462E-04 -.423E-04
0.573E+02 0.460E+01 -.230E+02 -.603E+02 -.239E+01 0.269E+02 0.304E+01 -.222E+01 -.387E+01 -.346E-04 0.383E-04 0.556E-04
-.228E+02 0.127E+03 -.134E+02 0.236E+02 -.135E+03 0.133E+02 -.838E+00 0.824E+01 0.986E-01 -.950E-05 0.125E-04 0.299E-04
0.157E+02 0.308E+02 0.111E+03 -.189E+02 -.316E+02 -.119E+03 0.318E+01 0.837E+00 0.762E+01 -.517E-04 0.493E-05 -.730E-04
-.576E+02 0.211E+02 -.400E+02 0.590E+02 -.224E+02 0.424E+02 -.137E+01 0.125E+01 -.249E+01 -.129E-04 -.288E-04 -.118E-04
-.702E+02 0.171E+01 0.335E+02 0.721E+02 -.173E+01 -.359E+02 -.197E+01 0.174E-01 0.237E+01 -.142E-04 0.408E-05 -.189E-04
0.112E+02 -.520E+02 -.264E+02 -.129E+02 0.545E+02 0.267E+02 0.169E+01 -.255E+01 -.264E+00 -.504E-04 0.537E-05 -.254E-04
0.826E+00 0.136E+02 -.522E+02 -.186E+01 -.158E+02 0.542E+02 0.104E+01 0.219E+01 -.194E+01 -.466E-04 -.242E-04 -.374E-05
0.250E+02 -.360E+02 0.154E+01 -.280E+02 0.360E+02 -.130E+01 0.298E+01 0.423E-02 -.233E+00 -.132E-04 0.948E-05 -.199E-04
-.230E+02 -.650E+02 0.782E+00 0.240E+02 0.678E+02 -.249E+00 -.103E+01 -.286E+01 -.535E+00 -.292E-04 -.586E-05 -.298E-04
0.187E+02 0.319E+02 0.666E+02 -.222E+02 -.371E+02 -.698E+02 0.353E+01 0.531E+01 0.326E+01 -.355E-04 -.229E-04 -.293E-04
-.895E+02 -.255E+02 0.536E+02 0.961E+02 0.261E+02 -.562E+02 -.664E+01 -.618E+00 0.264E+01 0.163E-04 0.251E-05 -.223E-04
-.788E+02 0.418E+02 -.377E+02 0.834E+02 -.471E+02 0.397E+02 -.451E+01 0.527E+01 -.197E+01 -.200E-04 -.175E-04 -.232E-04
-.676E+02 -.729E+02 0.140E+02 0.712E+02 0.785E+02 -.168E+02 -.357E+01 -.557E+01 0.282E+01 -.243E-04 -.105E-04 -.291E-04
-----------------------------------------------------------------------------------------------
-.417E+02 0.219E+02 0.927E+02 0.327E-12 0.568E-12 0.227E-12 0.417E+02 -.220E+02 -.927E+02 -.853E-03 0.256E-03 0.253E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75322 10.71430 6.34490 0.002897 0.039639 -0.018869
11.13576 8.52983 8.54143 0.005988 0.005878 -0.005623
13.86379 10.44726 6.17851 0.027373 0.011855 0.018407
17.50495 6.94195 4.63241 0.017454 0.007071 0.020847
15.60836 7.73505 6.95181 0.017046 -0.031005 -0.090018
15.19558 4.94960 4.00941 0.005530 0.004656 -0.002162
10.18607 10.04931 8.01156 -0.035417 -0.001241 -0.021223
12.39628 11.58471 6.27338 -0.067111 0.044736 0.004605
7.03024 9.72079 8.34964 -0.059804 0.004954 0.017809
5.35964 8.06140 10.20091 0.000827 0.000814 -0.007505
6.90721 6.74711 7.86228 -0.004416 -0.000368 -0.001236
17.37848 7.59695 6.39559 0.020261 -0.063857 0.028312
17.02262 5.16203 4.36277 0.001692 0.006210 0.003950
19.34833 10.01074 6.89402 -0.052913 -0.047335 -0.004030
19.07919 12.18757 8.95430 0.057406 0.012709 0.049038
18.16481 12.70639 6.11468 -0.020254 -0.000408 0.056748
10.28551 11.25372 9.14022 -0.009253 -0.009470 0.012980
8.59837 9.60629 7.89154 0.098183 0.007218 -0.009448
12.45490 12.45144 7.71317 -0.022065 0.048917 -0.051536
12.40691 12.59971 4.95306 -0.031139 0.043077 0.050698
18.25118 6.62327 7.41090 0.065126 -0.028617 -0.065562
18.03455 9.11056 6.46339 0.052528 0.015679 0.036921
17.47580 4.38874 5.77844 -0.004250 -0.016012 -0.003236
17.91493 4.42543 3.16445 0.000419 -0.010470 -0.027841
6.43960 8.14740 8.82203 0.000628 0.002751 -0.002552
6.94421 6.99201 6.15748 -0.013723 -0.005968 0.003767
3.93344 9.02685 10.09364 0.000069 -0.010622 -0.000707
18.88083 11.63183 7.29868 -0.008520 0.003714 -0.027409
18.49997 12.31670 4.47232 0.012107 -0.084739 -0.111817
20.66386 12.58571 9.50419 -0.133360 0.002962 -0.013835
10.74671 9.90428 5.59473 0.006871 0.027718 0.006594
9.99964 11.45127 6.01370 -0.039675 -0.019779 0.000867
10.99764 11.89756 8.94337 0.007501 0.011265 -0.000636
11.03572 7.70963 7.81440 -0.000505 -0.002159 -0.001410
10.75594 8.16872 9.50909 -0.001251 0.000694 0.002192
12.20718 8.74959 8.66550 -0.001481 -0.003351 -0.001137
14.83276 10.97530 6.17722 -0.080441 0.010395 -0.009762
13.81644 9.81875 5.27369 -0.013548 0.057311 0.039270
13.86250 9.77992 7.05244 -0.016230 0.059053 -0.049569
13.21988 13.02992 7.86266 -0.016369 0.011334 0.014355
13.27058 12.75072 4.53721 -0.023867 0.036505 -0.021386
6.85687 10.63516 9.51944 0.003635 -0.003370 -0.006966
6.26486 10.25342 7.18392 0.005611 -0.002897 0.001920
4.97389 6.62709 10.32328 0.003288 0.001460 0.005284
6.05142 8.54939 11.42848 0.003792 0.003829 0.000750
8.28528 6.31397 8.23570 -0.000365 -0.001028 -0.001552
5.91327 5.67936 8.16767 -0.001672 -0.002199 0.000472
7.73643 7.47456 5.73999 0.005287 0.003205 -0.003722
6.08966 7.20882 5.64900 0.003081 -0.000439 0.002637
3.92847 9.97922 10.44820 0.001829 0.010127 0.002488
3.25418 8.90811 9.34618 0.002755 -0.001470 0.002131
16.91948 7.57994 3.94677 0.013292 -0.003442 0.038819
18.56344 7.04599 4.33540 0.010322 -0.010375 -0.022468
18.17625 5.68169 7.14877 0.046775 -0.015083 0.029056
15.06115 8.37613 6.25035 0.006756 -0.100801 0.035485
15.55346 8.19971 7.94757 -0.007886 -0.039459 0.009827
15.09506 6.76289 6.99036 0.079289 -0.043698 0.044584
14.91747 3.88700 3.94101 0.001975 -0.006450 -0.000871
14.91606 5.43211 3.05920 -0.005540 -0.001467 0.001261
14.58414 5.40609 4.80237 0.001519 -0.001412 0.000558
17.56373 3.42234 5.74369 0.002917 0.011419 -0.001466
17.51748 4.34166 2.28420 0.006009 -0.000669 0.010813
20.00923 9.43632 8.10352 -0.001577 0.001751 -0.002183
20.29857 10.00376 5.74397 0.002314 -0.001458 -0.010045
18.25230 13.42767 9.05074 -0.001664 0.007705 -0.006050
18.58707 11.12582 9.87683 0.003664 0.000259 -0.003689
16.67147 12.69191 6.22703 0.004324 0.001959 0.000242
18.67446 14.08331 6.38189 0.000763 0.000051 -0.002226
18.00510 11.55156 4.01612 0.027636 0.061526 0.032197
19.44719 12.39261 4.10533 -0.037983 -0.003682 0.019452
21.30248 11.84010 9.76622 0.045782 -0.040428 0.014836
21.17148 13.36452 9.09292 0.029761 0.034821 -0.010424
-----------------------------------------------------------------------------------
total drift: -0.013180 -0.035725 0.039273
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4115322195 eV
energy without entropy= -383.4513690688 energy(sigma->0) = -383.42481117
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.493 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.673 1.509 0.017 2.199
4 0.672 1.491 0.013 2.176
5 0.673 1.512 0.017 2.202
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.334 1.958
8 0.673 0.964 0.319 1.955
9 0.674 0.966 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.668 0.962 0.335 1.965
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.271 1.911
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.239 1.898
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.218
19 1.243 2.948 0.010 4.201
20 1.246 2.941 0.011 4.198
21 1.246 2.945 0.011 4.202
22 1.235 2.972 0.005 4.212
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.962 2.236 0.014 3.212
30 0.963 2.237 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.160 0.002 0.000 0.162
38 0.161 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.163 0.002 0.000 0.165
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.78 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508473. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 320.635
User time (sec): 316.036
System time (sec): 4.599
Elapsed time (sec): 320.664
Maximum memory used (kb): 2885416.
Average memory used (kb): N/A
Minor page faults: 242676
Major page faults: 0
Voluntary context switches: 3621