./iterations/neb0_image04_iter27_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 02:21:26
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 0.355 0.545 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.367 0.436 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.410 0.588 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.231 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.583 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.491 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.640 0.599 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.339 0.573 0.609- 33 0.98 7 1.65
18 0.283 0.490 0.526- 9 1.64 7 1.65
19 0.412 0.632 0.513- 40 0.97 8 1.68
20 0.410 0.639 0.330- 41 0.97 8 1.66
21 0.611 0.322 0.494- 54 0.98 12 1.66
22 0.605 0.446 0.431- 14 1.65 12 1.65
23 0.586 0.210 0.386- 61 0.97 13 1.68
24 0.601 0.211 0.212- 62 0.97 13 1.67
25 0.211 0.417 0.588- 9 1.75 10 1.75 11 1.76
26 0.228 0.359 0.410- 48 1.02 49 1.02 11 1.72
27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73
28 0.633 0.572 0.487- 14 1.73 16 1.75 15 1.76
29 0.620 0.606 0.299- 69 1.02 70 1.02 16 1.72
30 0.693 0.619 0.634- 71 1.02 72 1.02 15 1.72
31 0.354 0.505 0.372- 1 1.10
32 0.330 0.582 0.400- 1 1.10
33 0.363 0.605 0.596- 17 0.98
34 0.364 0.395 0.520- 2 1.10
35 0.355 0.418 0.633- 2 1.10
36 0.403 0.447 0.577- 2 1.10
37 0.491 0.558 0.411- 3 1.10
38 0.457 0.500 0.351- 3 1.10
39 0.460 0.496 0.469- 3 1.10
40 0.437 0.661 0.524- 19 0.97
41 0.439 0.647 0.302- 20 0.97
42 0.225 0.542 0.634- 9 1.49
43 0.205 0.523 0.478- 9 1.49
44 0.162 0.341 0.688- 10 1.49
45 0.198 0.437 0.761- 10 1.49
46 0.272 0.326 0.548- 11 1.49
47 0.193 0.294 0.544- 11 1.49
48 0.254 0.384 0.382- 26 1.02
49 0.199 0.370 0.376- 26 1.02
50 0.127 0.509 0.696- 27 1.02
51 0.105 0.455 0.623- 27 1.02
52 0.568 0.369 0.264- 4 1.10
53 0.623 0.342 0.290- 4 1.10
54 0.610 0.275 0.477- 21 0.98
55 0.504 0.412 0.418- 5 1.10
56 0.522 0.401 0.530- 5 1.10
57 0.506 0.330 0.466- 5 1.10
58 0.501 0.184 0.263- 6 1.10
59 0.501 0.262 0.205- 6 1.10
60 0.490 0.260 0.321- 6 1.10
61 0.589 0.161 0.383- 23 0.97
62 0.588 0.207 0.153- 24 0.97
63 0.671 0.462 0.541- 14 1.49
64 0.680 0.490 0.383- 14 1.49
65 0.612 0.662 0.604- 15 1.49
66 0.623 0.546 0.659- 15 1.49
67 0.560 0.625 0.416- 16 1.50
68 0.626 0.694 0.426- 16 1.49
69 0.604 0.568 0.268- 29 1.02
70 0.652 0.610 0.274- 29 1.02
71 0.714 0.582 0.652- 30 1.02
72 0.709 0.658 0.607- 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)
0.354792600 0.545419200 0.422446880
0.367414380 0.436388390 0.568902940
0.458929910 0.530385170 0.411840720
0.587202410 0.337301710 0.309412600
0.523313170 0.378993270 0.463181550
0.510314940 0.237597630 0.267973810
0.335753550 0.512323660 0.533498540
0.409910430 0.587852020 0.418178430
0.230532520 0.495912910 0.556091240
0.174857560 0.412966840 0.679481570
0.226440870 0.347206680 0.523589430
0.582517470 0.370645510 0.426497050
0.571212840 0.248252240 0.291533790
0.648739920 0.490693150 0.460093380
0.639697860 0.599491020 0.597534300
0.609285020 0.625406890 0.408158410
0.339052870 0.572565450 0.608755580
0.282828870 0.490250200 0.525512740
0.411619000 0.632005730 0.513454450
0.410266070 0.638831230 0.330439760
0.611263160 0.321666740 0.494447270
0.604991800 0.445810700 0.431409870
0.586487560 0.209559250 0.385773920
0.600905200 0.211366100 0.211566470
0.210855730 0.417246950 0.587560150
0.227682200 0.359488930 0.409945610
0.127317410 0.461250910 0.672361800
0.633193930 0.571749510 0.487120380
0.620451080 0.605949270 0.298665840
0.692551020 0.619394980 0.634141140
0.354398040 0.504978430 0.372407430
0.329814010 0.582496890 0.400426980
0.362797090 0.604762530 0.595654180
0.364078900 0.395384910 0.520425870
0.354748510 0.418346760 0.633412260
0.403125210 0.447396380 0.577158380
0.490801980 0.557820220 0.411240170
0.457484780 0.499618590 0.350998510
0.459725570 0.496370660 0.469415780
0.436874990 0.661340260 0.523592790
0.438686420 0.647283310 0.301755580
0.224764970 0.541637010 0.634071660
0.205029760 0.522569130 0.478387930
0.162003040 0.341256680 0.687672200
0.197915180 0.437373250 0.761324050
0.272385940 0.325574320 0.548490380
0.193307960 0.293827700 0.543959030
0.254098800 0.383619740 0.382130870
0.199205670 0.370343440 0.376044750
0.127166110 0.508881140 0.695987460
0.104677470 0.455324080 0.622531430
0.567756610 0.369084590 0.263509250
0.622523460 0.342442870 0.289784100
0.609524510 0.274538960 0.476970540
0.504379630 0.411814760 0.418232700
0.521967300 0.400810960 0.530496020
0.506461110 0.330158370 0.465587430
0.501044000 0.184465630 0.263335230
0.501026320 0.261724790 0.204600610
0.489888530 0.260433520 0.320759450
0.589257640 0.161227010 0.383468530
0.587692700 0.207239320 0.152866160
0.670768420 0.461941680 0.540740110
0.680424040 0.490313370 0.383407080
0.612176690 0.661531880 0.603982660
0.623339580 0.546393910 0.659071810
0.559537470 0.624738240 0.415713860
0.626298460 0.694244290 0.426010450
0.603934200 0.567703000 0.268298430
0.652052890 0.609707220 0.274215260
0.713835210 0.582122190 0.651636040
0.709471420 0.658312140 0.606743240
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)
0.35479260 0.54541920 0.42244688
0.36741438 0.43638839 0.56890294
0.45892991 0.53038517 0.41184072
0.58720241 0.33730171 0.30941260
0.52331317 0.37899327 0.46318155
0.51031494 0.23759763 0.26797381
0.33575355 0.51232366 0.53349854
0.40991043 0.58785202 0.41817843
0.23053252 0.49591291 0.55609124
0.17485756 0.41296684 0.67948157
0.22644087 0.34720668 0.52358943
0.58251747 0.37064551 0.42649705
0.57121284 0.24825224 0.29153379
0.64873992 0.49069315 0.46009338
0.63969786 0.59949102 0.59753430
0.60928502 0.62540689 0.40815841
0.33905287 0.57256545 0.60875558
0.28282887 0.49025020 0.52551274
0.41161900 0.63200573 0.51345445
0.41026607 0.63883123 0.33043976
0.61126316 0.32166674 0.49444727
0.60499180 0.44581070 0.43140987
0.58648756 0.20955925 0.38577392
0.60090520 0.21136610 0.21156647
0.21085573 0.41724695 0.58756015
0.22768220 0.35948893 0.40994561
0.12731741 0.46125091 0.67236180
0.63319393 0.57174951 0.48712038
0.62045108 0.60594927 0.29866584
0.69255102 0.61939498 0.63414114
0.35439804 0.50497843 0.37240743
0.32981401 0.58249689 0.40042698
0.36279709 0.60476253 0.59565418
0.36407890 0.39538491 0.52042587
0.35474851 0.41834676 0.63341226
0.40312521 0.44739638 0.57715838
0.49080198 0.55782022 0.41124017
0.45748478 0.49961859 0.35099851
0.45972557 0.49637066 0.46941578
0.43687499 0.66134026 0.52359279
0.43868642 0.64728331 0.30175558
0.22476497 0.54163701 0.63407166
0.20502976 0.52256913 0.47838793
0.16200304 0.34125668 0.68767220
0.19791518 0.43737325 0.76132405
0.27238594 0.32557432 0.54849038
0.19330796 0.29382770 0.54395903
0.25409880 0.38361974 0.38213087
0.19920567 0.37034344 0.37604475
0.12716611 0.50888114 0.69598746
0.10467747 0.45532408 0.62253143
0.56775661 0.36908459 0.26350925
0.62252346 0.34244287 0.28978410
0.60952451 0.27453896 0.47697054
0.50437963 0.41181476 0.41823270
0.52196730 0.40081096 0.53049602
0.50646111 0.33015837 0.46558743
0.50104400 0.18446563 0.26333523
0.50102632 0.26172479 0.20460061
0.48988853 0.26043352 0.32075945
0.58925764 0.16122701 0.38346853
0.58769270 0.20723932 0.15286616
0.67076842 0.46194168 0.54074011
0.68042404 0.49031337 0.38340708
0.61217669 0.66153188 0.60398266
0.62333958 0.54639391 0.65907181
0.55953747 0.62473824 0.41571386
0.62629846 0.69424429 0.42601045
0.60393420 0.56770300 0.26829843
0.65205289 0.60970722 0.27421526
0.71383521 0.58212219 0.65163604
0.70947142 0.65831214 0.60674324
position of ions in cartesian coordinates (Angst):
10.64377800 10.90838400 6.33670320
11.02243140 8.72776780 8.53354410
13.76789730 10.60770340 6.17761080
17.61607230 6.74603420 4.64118900
15.69939510 7.57986540 6.94772325
15.30944820 4.75195260 4.01960715
10.07260650 10.24647320 8.00247810
12.29731290 11.75704040 6.27267645
6.91597560 9.91825820 8.34136860
5.24572680 8.25933680 10.19222355
6.79322610 6.94413360 7.85384145
17.47552410 7.41291020 6.39745575
17.13638520 4.96504480 4.37300685
19.46219760 9.81386300 6.90140070
19.19093580 11.98982040 8.96301450
18.27855060 12.50813780 6.12237615
10.17158610 11.45130900 9.13133370
8.48486610 9.80500400 7.88269110
12.34857000 12.64011460 7.70181675
12.30798210 12.77662460 4.95659640
18.33789480 6.43333480 7.41670905
18.14975400 8.91621400 6.47114805
17.59462680 4.19118500 5.78660880
18.02715600 4.22732200 3.17349705
6.32567190 8.34493900 8.81340225
6.83046600 7.18977860 6.14918415
3.81952230 9.22501820 10.08542700
18.99581790 11.43499020 7.30680570
18.61353240 12.11898540 4.47998760
20.77653060 12.38789960 9.51211710
10.63194120 10.09956860 5.58611145
9.89442030 11.64993780 6.00640470
10.88391270 12.09525060 8.93481270
10.92236700 7.90769820 7.80638805
10.64245530 8.36693520 9.50118390
12.09375630 8.94792760 8.65737570
14.72405940 11.15640440 6.16860255
13.72454340 9.99237180 5.26497765
13.79176710 9.92741320 7.04123670
13.10624970 13.22680520 7.85389185
13.16059260 12.94566620 4.52633370
6.74294910 10.83274020 9.51107490
6.15089280 10.45138260 7.17581895
4.86009120 6.82513360 10.31508300
5.93745540 8.74746500 11.41986075
8.17157820 6.51148640 8.22735570
5.79923880 5.87655400 8.15938545
7.62296400 7.67239480 5.73196305
5.97617010 7.40686880 5.64067125
3.81498330 10.17762280 10.43981190
3.14032410 9.10648160 9.33797145
17.03269830 7.38169180 3.95263875
18.67570380 6.84885740 4.34676150
18.28573530 5.49077920 7.15455810
15.13138890 8.23629520 6.27349050
15.65901900 8.01621920 7.95744030
15.19383330 6.60316740 6.98381145
15.03132000 3.68931260 3.95002845
15.03078960 5.23449580 3.06900915
14.69665590 5.20867040 4.81139175
17.67772920 3.22454020 5.75202795
17.63078100 4.14478640 2.29299240
20.12305260 9.23883360 8.11110165
20.41272120 9.80626740 5.75110620
18.36530070 13.23063760 9.05973990
18.70018740 10.92787820 9.88607715
16.78612410 12.49476480 6.23570790
18.78895380 13.88488580 6.39015675
18.11802600 11.35406000 4.02447645
19.56158670 12.19414440 4.11322890
21.41505630 11.64244380 9.77454060
21.28414260 13.16624280 9.10114860
--------------------------------------------------------------------------------------------------------
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 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2381
Maximum index for augmentation-charges 4252 (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) : 0.1618848E+04 (-0.4228034E+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 = 14852.10723882
-Hartree energ DENC = -20370.23351541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75311821
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01886186
eigenvalues EBANDS = -932.60983786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.84809408 eV
energy without entropy = 1618.86695595 energy(sigma->0) = 1618.85438137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320854E+04 (-0.1241938E+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 = 14852.10723882
-Hartree energ DENC = -20370.23351541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75311821
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04731137
eigenvalues EBANDS = -2253.52989679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.99420838 eV
energy without entropy = 297.94689702 energy(sigma->0) = 297.97843793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6521037E+03 (-0.6485162E+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 = 14852.10723882
-Hartree energ DENC = -20370.23351541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75311821
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01934850
eigenvalues EBANDS = -2905.60565372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.10951141 eV
energy without entropy = -354.12885992 energy(sigma->0) = -354.11596091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7914019E+02 (-0.7879921E+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 = 14852.10723882
-Hartree energ DENC = -20370.23351541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75311821
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03029144
eigenvalues EBANDS = -2984.75678357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.24969833 eV
energy without entropy = -433.27998977 energy(sigma->0) = -433.25979547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1844225E+01 (-0.1841983E+01)
number of electron 184.0000002 magnetization
augmentation part 8.2934011 magnetization
Broyden mixing:
rms(total) = 0.42658E+01 rms(broyden)= 0.42633E+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 = 14852.10723882
-Hartree energ DENC = -20370.23351541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75311821
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03049303
eigenvalues EBANDS = -2986.60120978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09392296 eV
energy without entropy = -435.12441598 energy(sigma->0) = -435.10408730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4603177E+02 (-0.1504782E+02)
number of electron 183.9999998 magnetization
augmentation part 6.3960977 magnetization
Broyden mixing:
rms(total) = 0.20839E+01 rms(broyden)= 0.20831E+01
rms(prec ) = 0.21217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
1.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -20796.92921259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.10330604
PAW double counting = 10128.03374777 -9982.54786719
entropy T*S EENTRO = 0.04352021
eigenvalues EBANDS = -2534.11458831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06214965 eV
energy without entropy = -389.10566986 energy(sigma->0) = -389.07665639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3493279E+01 (-0.1253501E+01)
number of electron 183.9999997 magnetization
augmentation part 6.1003563 magnetization
Broyden mixing:
rms(total) = 0.10422E+01 rms(broyden)= 0.10419E+01
rms(prec ) = 0.10673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
1.2879 1.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -20936.88545660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.30596985
PAW double counting = 15034.56491870 -14889.79815271
entropy T*S EENTRO = 0.04511615
eigenvalues EBANDS = -2398.15021035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56887054 eV
energy without entropy = -385.61398669 energy(sigma->0) = -385.58390925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1429323E+01 (-0.2594625E+00)
number of electron 183.9999997 magnetization
augmentation part 6.1984437 magnetization
Broyden mixing:
rms(total) = 0.43163E+00 rms(broyden)= 0.43156E+00
rms(prec ) = 0.45026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.2559 1.0720 1.0720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21007.06427339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.27567629
PAW double counting = 17256.81577529 -17112.25812629
entropy T*S EENTRO = 0.02579750
eigenvalues EBANDS = -2330.28334104
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13954723 eV
energy without entropy = -384.16534473 energy(sigma->0) = -384.14814640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5607438E+00 (-0.8204390E-01)
number of electron 183.9999997 magnetization
augmentation part 6.1686159 magnetization
Broyden mixing:
rms(total) = 0.12013E+00 rms(broyden)= 0.11990E+00
rms(prec ) = 0.14075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
2.3016 1.0891 0.9634 0.9634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21087.02465592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42922002
PAW double counting = 18918.49296871 -18774.23745680
entropy T*S EENTRO = 0.03061897
eigenvalues EBANDS = -2253.61844284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57880344 eV
energy without entropy = -383.60942241 energy(sigma->0) = -383.58900976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5562500E-01 (-0.4394397E-01)
number of electron 183.9999998 magnetization
augmentation part 6.1590666 magnetization
Broyden mixing:
rms(total) = 0.79517E-01 rms(broyden)= 0.79332E-01
rms(prec ) = 0.95527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2544
2.2517 1.3591 1.0224 1.0224 0.6164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21104.62631817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96550792
PAW double counting = 19011.70656541 -18867.42264124
entropy T*S EENTRO = 0.03010144
eigenvalues EBANDS = -2236.52533822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52317844 eV
energy without entropy = -383.55327988 energy(sigma->0) = -383.53321226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2735245E-01 (-0.3221520E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1558774 magnetization
Broyden mixing:
rms(total) = 0.67366E-01 rms(broyden)= 0.67313E-01
rms(prec ) = 0.81927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3023
2.1936 1.6904 1.0858 1.0858 0.8792 0.8792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21117.53601736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22311487
PAW double counting = 19002.70252483 -18858.36574223
entropy T*S EENTRO = 0.04166864
eigenvalues EBANDS = -2223.91031916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49582600 eV
energy without entropy = -383.53749463 energy(sigma->0) = -383.50971554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) : 0.1334265E-01 (-0.2247886E-01)
number of electron 183.9999997 magnetization
augmentation part 6.1529592 magnetization
Broyden mixing:
rms(total) = 0.90851E-01 rms(broyden)= 0.90555E-01
rms(prec ) = 0.10376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3077
2.3437 2.3437 1.1577 1.1577 0.9904 0.5801 0.5801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21136.00097894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.58383670
PAW double counting = 19000.67414060 -18856.28315068
entropy T*S EENTRO = 0.04004342
eigenvalues EBANDS = -2205.84531888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48248335 eV
energy without entropy = -383.52252677 energy(sigma->0) = -383.49583116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1890821E-01 (-0.8997853E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1532095 magnetization
Broyden mixing:
rms(total) = 0.54793E-01 rms(broyden)= 0.54553E-01
rms(prec ) = 0.62947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
2.3070 2.3070 1.1836 1.1836 1.0547 0.5953 0.4398 0.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21149.36895604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81353279
PAW double counting = 18987.51416028 -18843.07860284
entropy T*S EENTRO = 0.04052291
eigenvalues EBANDS = -2192.73317667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46357514 eV
energy without entropy = -383.50409806 energy(sigma->0) = -383.47708278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6090479E-03 (-0.2123364E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1521252 magnetization
Broyden mixing:
rms(total) = 0.40915E-01 rms(broyden)= 0.40794E-01
rms(prec ) = 0.49217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2155
2.6708 2.6708 1.0859 1.0859 0.9461 0.9461 0.6301 0.6301 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21151.32902115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84655834
PAW double counting = 18988.97185982 -18844.53718325
entropy T*S EENTRO = 0.03931801
eigenvalues EBANDS = -2190.80466038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46418419 eV
energy without entropy = -383.50350220 energy(sigma->0) = -383.47729019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1721984E-02 (-0.7127998E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1510644 magnetization
Broyden mixing:
rms(total) = 0.25775E-01 rms(broyden)= 0.25697E-01
rms(prec ) = 0.32198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2812
3.0823 2.5797 1.2118 1.2118 1.1226 1.1226 0.9903 0.6171 0.6171 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21161.49436793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99074168
PAW double counting = 18966.26732180 -18821.80828812
entropy T*S EENTRO = 0.03977986
eigenvalues EBANDS = -2180.81003788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46590617 eV
energy without entropy = -383.50568603 energy(sigma->0) = -383.47916613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1252535E-01 (-0.1392165E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1490044 magnetization
Broyden mixing:
rms(total) = 0.21823E-01 rms(broyden)= 0.21725E-01
rms(prec ) = 0.26514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3164
3.6215 2.5319 1.4614 1.4614 0.9476 0.9476 0.9925 0.9925 0.6325 0.6325
0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21171.14739698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09171586
PAW double counting = 18950.16001399 -18805.69478976
entropy T*S EENTRO = 0.04135169
eigenvalues EBANDS = -2171.27827076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47843153 eV
energy without entropy = -383.51978322 energy(sigma->0) = -383.49221543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1055061E-01 (-0.3767625E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1484259 magnetization
Broyden mixing:
rms(total) = 0.10383E-01 rms(broyden)= 0.10302E-01
rms(prec ) = 0.12990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3332
3.9752 2.4688 1.9083 1.0721 1.0721 1.1514 1.1514 0.9115 0.7762 0.6262
0.6262 0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21178.36628853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14817829
PAW double counting = 18935.82334256 -18791.35418027
entropy T*S EENTRO = 0.03984061
eigenvalues EBANDS = -2164.12881922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48898214 eV
energy without entropy = -383.52882275 energy(sigma->0) = -383.50226234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7800905E-02 (-0.2935091E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1487987 magnetization
Broyden mixing:
rms(total) = 0.14141E-01 rms(broyden)= 0.14120E-01
rms(prec ) = 0.16042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3671
4.3526 2.4542 2.2835 1.1671 1.1671 1.1367 1.1167 1.1167 0.7255 0.7255
0.6342 0.6342 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21181.70858307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16641522
PAW double counting = 18933.97137502 -18789.50118823
entropy T*S EENTRO = 0.03978776
eigenvalues EBANDS = -2160.81353416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49678304 eV
energy without entropy = -383.53657080 energy(sigma->0) = -383.51004563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8305724E-02 (-0.1735176E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1488100 magnetization
Broyden mixing:
rms(total) = 0.13513E-01 rms(broyden)= 0.13487E-01
rms(prec ) = 0.15422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4524
5.5952 2.5725 2.3893 1.0275 1.0275 1.2767 1.2767 1.1709 1.0638 0.8094
0.6279 0.6279 0.6092 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21184.70844003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17287885
PAW double counting = 18934.29239093 -18789.82204391
entropy T*S EENTRO = 0.03933644
eigenvalues EBANDS = -2157.82815547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50508877 eV
energy without entropy = -383.54442521 energy(sigma->0) = -383.51820092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5225962E-02 (-0.6136257E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1489329 magnetization
Broyden mixing:
rms(total) = 0.46757E-02 rms(broyden)= 0.45770E-02
rms(prec ) = 0.54337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4517
5.8564 2.4703 2.4703 1.4532 1.4532 1.0521 1.0521 1.1083 0.9519 0.9519
0.8516 0.6227 0.6227 0.6003 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21186.85299591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17940534
PAW double counting = 18933.50869705 -18789.03635385
entropy T*S EENTRO = 0.04011099
eigenvalues EBANDS = -2155.69812277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51031473 eV
energy without entropy = -383.55042572 energy(sigma->0) = -383.52368506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4225909E-02 (-0.4391077E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1485861 magnetization
Broyden mixing:
rms(total) = 0.26308E-02 rms(broyden)= 0.26187E-02
rms(prec ) = 0.32959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
6.4728 2.9353 2.4130 1.6183 1.6183 1.0419 1.0419 1.1556 1.0351 1.0351
0.8467 0.8467 0.6245 0.6245 0.5664 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21187.50487031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17873440
PAW double counting = 18936.90974996 -18792.43722848
entropy T*S EENTRO = 0.03987805
eigenvalues EBANDS = -2155.04974868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51454064 eV
energy without entropy = -383.55441869 energy(sigma->0) = -383.52783332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4040532E-02 (-0.2351549E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1484558 magnetization
Broyden mixing:
rms(total) = 0.30359E-02 rms(broyden)= 0.30291E-02
rms(prec ) = 0.34902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5264
6.8456 3.1392 2.4262 1.7114 1.7114 1.0532 1.0532 1.1653 1.0658 1.0658
0.9360 0.8476 0.8476 0.6241 0.6241 0.5741 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21188.05886929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17224892
PAW double counting = 18939.83596805 -18795.36344583
entropy T*S EENTRO = 0.03971426
eigenvalues EBANDS = -2154.49314169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51858117 eV
energy without entropy = -383.55829543 energy(sigma->0) = -383.53181926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1753318E-02 (-0.7802292E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1484734 magnetization
Broyden mixing:
rms(total) = 0.12992E-02 rms(broyden)= 0.12951E-02
rms(prec ) = 0.16191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6090
7.4703 3.7669 2.1613 2.1613 2.0235 1.3222 1.0589 1.0589 1.0373 1.0373
1.0044 1.0044 0.8849 0.8849 0.6242 0.6242 0.5783 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21188.25224842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16969807
PAW double counting = 18940.53692471 -18796.06434176
entropy T*S EENTRO = 0.03982929
eigenvalues EBANDS = -2154.29914080
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52033449 eV
energy without entropy = -383.56016378 energy(sigma->0) = -383.53361092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2151063E-02 (-0.1319665E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1484782 magnetization
Broyden mixing:
rms(total) = 0.87946E-03 rms(broyden)= 0.87765E-03
rms(prec ) = 0.10526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6189
7.8473 4.1332 2.3882 2.3882 1.4170 1.4170 1.0879 1.0879 1.0912 1.0912
0.9864 0.9864 0.9467 0.9022 0.9022 0.6241 0.6241 0.5783 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21188.38257429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16428501
PAW double counting = 18940.98836745 -18796.51548638
entropy T*S EENTRO = 0.03983444
eigenvalues EBANDS = -2154.16585620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52248555 eV
energy without entropy = -383.56232000 energy(sigma->0) = -383.53576370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4380222E-03 (-0.1327182E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1484471 magnetization
Broyden mixing:
rms(total) = 0.50071E-03 rms(broyden)= 0.49730E-03
rms(prec ) = 0.62608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6939
8.3104 4.3310 2.6023 2.6023 1.8210 1.8210 1.0744 1.0744 1.2003 1.2003
1.0370 1.0370 0.6242 0.6242 1.0323 0.8897 0.8897 0.8702 0.5784 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21188.43151172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16381523
PAW double counting = 18941.12773261 -18796.65482732
entropy T*S EENTRO = 0.03986680
eigenvalues EBANDS = -2154.11694360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52292357 eV
energy without entropy = -383.56279038 energy(sigma->0) = -383.53621251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5658372E-03 (-0.3461792E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1484779 magnetization
Broyden mixing:
rms(total) = 0.62331E-03 rms(broyden)= 0.62278E-03
rms(prec ) = 0.68777E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7041
8.4514 5.0775 2.6958 2.6074 1.8145 1.8145 1.1101 1.1101 1.2523 1.0871
1.0871 1.0595 1.0595 0.6242 0.6242 0.8821 0.8821 0.8545 0.8545 0.2590
0.5784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21188.44106156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16260518
PAW double counting = 18939.88560375 -18795.41246974
entropy T*S EENTRO = 0.03985629
eigenvalues EBANDS = -2154.10696775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52348941 eV
energy without entropy = -383.56334570 energy(sigma->0) = -383.53677484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1277571E-03 (-0.5855362E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1484667 magnetization
Broyden mixing:
rms(total) = 0.25945E-03 rms(broyden)= 0.25855E-03
rms(prec ) = 0.30470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7119
8.5970 5.1522 2.8883 2.6218 1.8856 1.8856 1.2450 1.2450 1.0680 1.0680
1.1442 1.1442 1.0420 1.0420 0.6242 0.6242 0.8882 0.8882 0.9094 0.8610
0.2590 0.5785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21188.43691851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16268276
PAW double counting = 18940.05190477 -18795.57893993
entropy T*S EENTRO = 0.03986337
eigenvalues EBANDS = -2154.11115405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52361717 eV
energy without entropy = -383.56348054 energy(sigma->0) = -383.53690496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.8486940E-04 (-0.5351983E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1484530 magnetization
Broyden mixing:
rms(total) = 0.21687E-03 rms(broyden)= 0.21596E-03
rms(prec ) = 0.24877E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7082
8.6851 5.5095 3.0248 2.5123 1.8698 1.8698 1.1854 1.1854 1.3284 1.3284
1.0556 1.0556 0.6242 0.6242 1.0479 1.0479 0.9228 0.9228 0.9742 0.8389
0.8389 0.2590 0.5785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21188.44130568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16275784
PAW double counting = 18939.87560814 -18795.40265395
entropy T*S EENTRO = 0.03986564
eigenvalues EBANDS = -2154.10691845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52370204 eV
energy without entropy = -383.56356768 energy(sigma->0) = -383.53699059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3737738E-04 (-0.1153479E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1484520 magnetization
Broyden mixing:
rms(total) = 0.17222E-03 rms(broyden)= 0.17216E-03
rms(prec ) = 0.20134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7491
8.8054 5.7757 3.4002 2.5033 2.5033 1.7710 1.7710 1.1678 1.1678 1.0545
1.0545 1.2045 1.0957 1.0957 0.9893 0.9893 0.6242 0.6242 0.8825 0.8825
0.8895 0.8895 0.2590 0.5785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21188.43875234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16270676
PAW double counting = 18939.92186884 -18795.44893992
entropy T*S EENTRO = 0.03986323
eigenvalues EBANDS = -2154.10943041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52373942 eV
energy without entropy = -383.56360265 energy(sigma->0) = -383.53702716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.4530601E-04 (-0.1689639E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1484504 magnetization
Broyden mixing:
rms(total) = 0.86387E-04 rms(broyden)= 0.85432E-04
rms(prec ) = 0.10318E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7773
8.8857 6.1338 3.9370 2.7407 2.5040 1.7645 1.7645 1.1652 1.1652 1.2880
1.2880 1.0607 1.0607 1.1615 0.2590 0.9988 0.9988 0.6242 0.6242 0.9420
0.9420 0.8640 0.8640 0.8183 0.5785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21188.43895491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16275254
PAW double counting = 18939.91283304 -18795.43993819
entropy T*S EENTRO = 0.03984804
eigenvalues EBANDS = -2154.10926966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52378472 eV
energy without entropy = -383.56363276 energy(sigma->0) = -383.53706740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1606005E-04 (-0.7017097E-07)
number of electron 183.9999997 magnetization
augmentation part 6.1484490 magnetization
Broyden mixing:
rms(total) = 0.76874E-04 rms(broyden)= 0.76795E-04
rms(prec ) = 0.89591E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7823
8.9558 6.3089 4.2425 2.6126 2.6126 1.6357 1.6357 1.6120 1.6120 1.1713
1.1713 1.0600 1.0600 0.2590 0.6242 0.6242 1.0044 1.0044 1.0587 1.0587
0.8977 0.8977 0.9792 0.8311 0.8311 0.5785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21188.43840694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16274796
PAW double counting = 18939.95862129 -18795.48573047
entropy T*S EENTRO = 0.03984489
eigenvalues EBANDS = -2154.10982193
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52380078 eV
energy without entropy = -383.56364567 energy(sigma->0) = -383.53708241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6624079E-05 (-0.2744411E-07)
number of electron 183.9999997 magnetization
augmentation part 6.1484490 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.10723882
-Hartree energ DENC = -21188.43684656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16273082
PAW double counting = 18939.95939019 -18795.48648741
entropy T*S EENTRO = 0.03984610
eigenvalues EBANDS = -2154.11138497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52380741 eV
energy without entropy = -383.56365351 energy(sigma->0) = -383.53708944
--------------------------------------------------------------------------------------------------------
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 -57.6091 2 -57.5298 3 -57.9111 4 -57.7038 5 -57.6117
6 -58.0363 7 -93.1793 8 -93.4675 9 -93.2841 10 -93.0045
11 -92.9579 12 -93.2390 13 -93.6014 14 -93.2918 15 -93.0327
16 -93.1693 17 -79.4814 18 -79.9184 19 -80.4057 20 -80.1581
21 -79.5596 22 -79.9259 23 -80.5177 24 -80.2926 25 -72.1692
26 -72.3486 27 -72.4941 28 -72.1519 29 -72.6455 30 -72.3857
31 -41.7124 32 -41.6345 33 -43.5366 34 -41.3420 35 -41.2889
36 -41.3724 37 -41.7115 38 -41.7559 39 -41.6898 40 -44.7552
41 -44.5789 42 -40.0391 43 -39.9403 44 -40.0077 45 -40.0035
46 -39.9119 47 -39.9933 48 -43.0595 49 -43.0742 50 -43.1902
51 -43.2040 52 -41.8321 53 -41.7347 54 -43.6348 55 -41.4609
56 -41.4055 57 -41.4718 58 -41.8200 59 -41.8716 60 -41.8060
61 -44.8267 62 -44.7288 63 -40.0605 64 -40.0164 65 -40.1005
66 -40.0657 67 -40.1408 68 -40.1520 69 -43.3317 70 -43.3086
71 -43.1253 72 -43.1389
E-fermi : -5.3426 XC(G=0): -1.0393 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0766 2.00000
2 -24.9182 2.00000
3 -24.5121 2.00000
4 -24.4129 2.00000
5 -24.2618 2.00000
6 -24.2116 2.00000
7 -23.7345 2.00000
8 -23.6894 2.00000
9 -20.8213 2.00000
10 -20.6788 2.00000
11 -20.5520 2.00000
12 -20.4935 2.00000
13 -19.8003 2.00000
14 -19.7277 2.00000
15 -17.3343 2.00000
16 -17.2331 2.00000
17 -16.8482 2.00000
18 -16.7369 2.00000
19 -16.4380 2.00000
20 -16.3477 2.00000
21 -13.7476 2.00000
22 -13.7333 2.00000
23 -13.4671 2.00000
24 -13.3283 2.00000
25 -13.0194 2.00000
26 -12.9673 2.00000
27 -12.5483 2.00000
28 -12.4123 2.00000
29 -12.4079 2.00000
30 -12.3331 2.00000
31 -11.8257 2.00000
32 -11.7593 2.00000
33 -11.7225 2.00000
34 -11.6045 2.00000
35 -11.5318 2.00000
36 -11.4661 2.00000
37 -10.7257 2.00000
38 -10.6336 2.00000
39 -10.3233 2.00000
40 -10.2443 2.00000
41 -10.0523 2.00000
42 -9.9920 2.00000
43 -9.8882 2.00000
44 -9.8187 2.00000
45 -9.8050 2.00000
46 -9.7905 2.00000
47 -9.7159 2.00000
48 -9.6441 2.00000
49 -9.5454 2.00000
50 -9.5006 2.00000
51 -9.3833 2.00000
52 -9.3436 2.00000
53 -9.2668 2.00000
54 -9.1809 2.00000
55 -9.1685 2.00000
56 -9.1113 2.00000
57 -8.8467 2.00000
58 -8.8099 2.00000
59 -8.7591 2.00000
60 -8.7028 2.00000
61 -8.6374 2.00000
62 -8.4850 2.00000
63 -8.3233 2.00000
64 -8.2573 2.00000
65 -8.2258 2.00000
66 -8.1474 2.00000
67 -8.0350 2.00000
68 -8.0188 2.00000
69 -7.8605 2.00000
70 -7.7904 2.00000
71 -7.7401 2.00000
72 -7.5620 2.00000
73 -7.4854 2.00000
74 -7.4030 2.00000
75 -7.3261 2.00000
76 -7.2542 2.00000
77 -7.2117 2.00000
78 -7.1335 2.00000
79 -7.0785 2.00000
80 -7.0189 2.00000
81 -6.8828 2.00000
82 -6.8444 2.00000
83 -6.7307 2.00000
84 -6.6561 2.00000
85 -6.2665 2.00000
86 -6.2571 2.00000
87 -6.0416 2.00001
88 -6.0320 2.00001
89 -5.8161 2.00410
90 -5.5701 2.06829
91 -5.5269 2.02998
92 -5.4765 1.89761
93 -0.9438 -0.00000
94 -0.7252 -0.00000
95 -0.5549 -0.00000
96 -0.4671 -0.00000
97 -0.2913 -0.00000
98 -0.2769 -0.00000
99 -0.1148 -0.00000
100 -0.0433 -0.00000
101 0.0349 0.00000
102 0.1914 0.00000
103 0.2139 0.00000
104 0.2403 0.00000
105 0.2898 0.00000
106 0.3483 0.00000
107 0.4078 0.00000
108 0.4264 0.00000
109 0.4745 0.00000
110 0.4862 0.00000
111 0.5292 0.00000
112 0.5778 0.00000
113 0.6092 0.00000
114 0.6619 0.00000
115 0.7096 0.00000
116 0.7135 0.00000
117 0.7438 0.00000
118 0.7729 0.00000
119 0.8187 0.00000
120 0.8355 0.00000
121 0.8501 0.00000
122 0.8822 0.00000
123 0.9147 0.00000
124 0.9245 0.00000
125 0.9954 0.00000
126 1.0150 0.00000
127 1.0601 0.00000
128 1.0683 0.00000
129 1.0906 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
10.181 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.261 -3.077 0.017 -0.194 -0.117 0.002 -0.030 -0.018
-3.077 1.330 -0.012 0.156 0.086 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.117 0.086 0.003 -0.006 1.593 -0.006 0.002 0.128
0.002 -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 3057.49385 5549.00774 6245.59328 1030.09008 1063.76271 -902.28477
Hartree 5134.20920 7573.65692 8480.56024 802.73010 900.05226 -860.06658
E(xc) -724.07372 -723.59760 -724.10137 0.69961 0.40580 0.01094
Local -10172.54757-15085.05172-16730.67583 -1790.33972 -1950.71217 1774.80838
n-local -63.45216 -63.57350 -66.41570 0.30838 0.51428 1.11040
augment 10.05995 9.30671 11.91878 -2.13966 -0.59601 -0.49897
Kinetic 2734.30023 2716.73773 2758.88168 -41.66188 -13.32605 -13.01175
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2474701 -10.7509781 -11.4761828 -0.3131057 0.1008167 0.0676340
in kB -2.0022713 -1.9138859 -2.0429867 -0.0557390 0.0179474 0.0120402
external PRESSURE = -1.9863813 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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-.254E+02 0.126E+03 -.783E+02 0.236E+02 -.123E+03 0.775E+02 0.174E+01 -.245E+01 0.781E+00 0.204E-03 0.248E-04 0.784E-04
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0.825E+02 0.448E+02 -.657E+02 -.795E+02 -.449E+02 0.648E+02 -.299E+01 0.119E+00 0.837E+00 0.829E-04 0.393E-04 0.639E-04
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0.111E+03 -.187E+03 -.277E+03 -.136E+03 0.185E+03 0.305E+03 0.250E+02 0.154E+01 -.287E+02 0.315E-03 0.192E-04 0.582E-04
0.145E+03 -.345E+01 0.478E+02 -.144E+03 -.657E+01 -.589E+02 -.109E+01 0.100E+02 0.110E+02 0.451E-03 0.165E-03 -.962E-04
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0.655E+02 -.537E+02 0.447E+02 -.692E+02 0.572E+02 -.463E+02 0.360E+01 -.352E+01 0.162E+01 0.574E-04 -.625E-05 0.192E-05
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0.396E+02 0.564E+02 -.511E+01 -.417E+02 -.587E+02 0.574E+01 0.205E+01 0.225E+01 -.631E+00 0.204E-04 -.443E-04 -.270E-04
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0.193E+02 -.347E+02 0.676E+02 -.220E+02 0.378E+02 -.708E+02 0.273E+01 -.306E+01 0.328E+01 0.142E-06 0.240E-04 0.115E-04
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-.311E+02 0.101E+03 -.196E+02 0.309E+02 -.109E+03 0.176E+02 0.302E+00 0.781E+01 0.200E+01 -.154E-05 0.238E-04 0.304E-04
0.392E+02 -.174E+02 0.300E+02 -.420E+02 0.206E+02 -.332E+02 0.281E+01 -.324E+01 0.327E+01 0.184E-04 0.191E-04 0.449E-05
0.135E+02 -.895E+01 -.741E+02 -.137E+02 0.111E+02 0.791E+02 0.209E+00 -.213E+01 -.494E+01 0.174E-04 0.109E-04 0.268E-04
0.452E+02 0.615E+02 -.202E+02 -.477E+02 -.663E+02 0.204E+02 0.250E+01 0.474E+01 -.230E+00 0.168E-04 0.151E-05 0.237E-04
0.372E+02 0.758E+02 0.158E+02 -.386E+02 -.809E+02 -.162E+02 0.141E+01 0.518E+01 0.339E+00 0.252E-04 0.347E-04 0.163E-04
0.362E+02 -.761E+01 0.677E+02 -.377E+02 0.994E+01 -.723E+02 0.142E+01 -.233E+01 0.459E+01 0.155E-04 0.198E-04 0.178E-04
0.581E+02 0.318E+01 -.240E+02 -.612E+02 -.966E+00 0.278E+02 0.305E+01 -.222E+01 -.386E+01 0.246E-04 0.142E-04 0.823E-05
-.218E+02 0.126E+03 -.136E+02 0.226E+02 -.135E+03 0.135E+02 -.798E+00 0.825E+01 0.974E-01 0.736E-06 0.590E-05 0.274E-04
0.161E+02 0.302E+02 0.111E+03 -.193E+02 -.310E+02 -.119E+03 0.318E+01 0.829E+00 0.763E+01 -.781E-05 0.113E-04 0.234E-05
-.567E+02 0.215E+02 -.398E+02 0.580E+02 -.227E+02 0.423E+02 -.136E+01 0.125E+01 -.248E+01 -.187E-04 0.586E-04 -.717E-05
-.693E+02 0.205E+01 0.334E+02 0.713E+02 -.207E+01 -.358E+02 -.197E+01 0.187E-01 0.237E+01 -.305E-04 0.454E-04 0.370E-04
0.114E+02 -.512E+02 -.263E+02 -.130E+02 0.538E+02 0.266E+02 0.169E+01 -.255E+01 -.264E+00 0.547E-04 -.564E-04 -.301E-04
0.153E+01 0.142E+02 -.519E+02 -.257E+01 -.164E+02 0.538E+02 0.103E+01 0.219E+01 -.194E+01 0.405E-04 0.483E-04 -.552E-04
0.252E+02 -.339E+02 0.138E+01 -.281E+02 0.338E+02 -.114E+01 0.299E+01 0.765E-02 -.237E+00 0.489E-04 -.840E-05 0.106E-04
-.230E+02 -.643E+02 0.756E+00 0.240E+02 0.672E+02 -.225E+00 -.103E+01 -.286E+01 -.536E+00 -.397E-05 -.645E-04 0.181E-04
0.196E+02 0.327E+02 0.661E+02 -.231E+02 -.380E+02 -.693E+02 0.354E+01 0.531E+01 0.325E+01 -.259E-07 0.197E-04 0.280E-04
-.890E+02 -.249E+02 0.534E+02 0.956E+02 0.255E+02 -.560E+02 -.663E+01 -.612E+00 0.263E+01 -.299E-04 -.393E-05 0.410E-04
-.783E+02 0.420E+02 -.377E+02 0.828E+02 -.473E+02 0.397E+02 -.451E+01 0.527E+01 -.198E+01 -.179E-03 0.149E-03 -.902E-04
-.672E+02 -.727E+02 0.140E+02 0.709E+02 0.783E+02 -.168E+02 -.358E+01 -.558E+01 0.282E+01 -.155E-03 -.187E-03 0.574E-04
-----------------------------------------------------------------------------------------------
-.423E+02 0.219E+02 0.928E+02 0.142E-13 0.995E-13 -.426E-13 0.423E+02 -.220E+02 -.928E+02 0.399E-02 0.157E-02 0.860E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64378 10.90838 6.33670 0.000409 0.004388 0.000322
11.02243 8.72777 8.53354 0.003325 0.001851 -0.002709
13.76790 10.60770 6.17761 0.004671 0.007561 -0.001108
17.61607 6.74603 4.64119 0.006780 0.005908 0.000329
15.69940 7.57987 6.94772 0.009357 -0.004586 -0.014402
15.30945 4.75195 4.01961 0.004460 0.002924 0.002767
10.07261 10.24647 8.00248 -0.032375 -0.015491 -0.010003
12.29731 11.75704 6.27268 -0.016003 0.016815 -0.001968
6.91598 9.91826 8.34137 -0.045828 0.005106 0.010800
5.24573 8.25934 10.19222 0.002653 0.002484 -0.005022
6.79323 6.94413 7.85384 -0.002034 0.005607 -0.001831
17.47552 7.41291 6.39746 0.001605 -0.035482 0.010133
17.13639 4.96504 4.37301 -0.000537 0.000709 0.001069
19.46220 9.81386 6.90140 -0.016829 -0.025817 0.005885
19.19094 11.98982 8.96301 0.066054 0.013968 0.041835
18.27855 12.50814 6.12238 -0.018547 0.005168 0.060408
10.17159 11.45131 9.13133 -0.001765 0.000170 0.005373
8.48487 9.80500 7.88269 0.075472 0.004400 -0.009306
12.34857 12.64011 7.70182 -0.006520 0.009337 -0.004777
12.30798 12.77662 4.95660 -0.005580 0.015622 0.012014
18.33789 6.43333 7.41671 0.012729 -0.001153 -0.016728
18.14975 8.91621 6.47115 0.026632 0.028880 0.011361
17.59463 4.19118 5.78661 0.002223 -0.001208 -0.003079
18.02716 4.22732 3.17350 0.003348 0.000435 -0.004794
6.32567 8.34494 8.81340 0.000052 -0.003955 -0.003681
6.83047 7.18978 6.14918 -0.004408 -0.005611 0.004898
3.81952 9.22502 10.08543 0.003002 -0.005187 0.003591
18.99582 11.43499 7.30681 -0.006121 0.004059 -0.016882
18.61353 12.11899 4.47999 0.045298 -0.076114 -0.119697
20.77653 12.38790 9.51212 -0.149054 -0.011894 -0.004179
10.63194 10.09957 5.58611 0.003131 0.005939 0.001814
9.89442 11.64994 6.00640 -0.011807 -0.003606 -0.000466
10.88391 12.09525 8.93481 0.000573 0.000511 -0.000325
10.92237 7.90770 7.80639 0.000106 -0.004082 -0.000012
10.64246 8.36694 9.50118 -0.000179 -0.001829 0.003829
12.09376 8.94793 8.65738 -0.000594 -0.002271 -0.000341
14.72406 11.15640 6.16860 -0.016530 0.004300 -0.002396
13.72454 9.99237 5.26498 -0.005969 0.015620 0.008087
13.79177 9.92741 7.04124 -0.011288 0.017990 -0.007215
13.10625 13.22681 7.85389 -0.004005 0.006570 0.002419
13.16059 12.94567 4.52633 -0.007017 0.007419 -0.001740
6.74295 10.83274 9.51107 0.002563 -0.004049 -0.005773
6.15089 10.45138 7.17582 0.003848 -0.003041 0.000422
4.86009 6.82513 10.31508 0.002431 -0.000314 0.004897
5.93746 8.74747 11.41986 0.003291 0.003466 0.000138
8.17158 6.51149 8.22736 -0.002999 -0.002013 -0.002032
5.79924 5.87655 8.15939 -0.001491 -0.002594 0.000436
7.62296 7.67239 5.73196 0.000753 -0.000315 -0.000485
5.97617 7.40687 5.64067 -0.001847 0.000521 -0.000306
3.81498 10.17762 10.43981 0.002444 0.004177 0.000151
3.14032 9.10648 9.33797 -0.000272 -0.001563 -0.000333
17.03270 7.38169 3.95264 0.004390 -0.000471 0.007433
18.67570 6.84886 4.34676 0.000928 -0.001810 -0.004083
18.28574 5.49078 7.15456 0.010768 -0.003113 0.003828
15.13139 8.23630 6.27349 0.006628 -0.025341 0.002211
15.65902 8.01622 7.95744 -0.000309 -0.010380 0.000523
15.19383 6.60317 6.98381 0.013267 -0.017003 0.007418
15.03132 3.68931 3.95003 0.002576 -0.003567 0.002666
15.03079 5.23450 3.06901 -0.002784 -0.000831 0.004391
14.69666 5.20867 4.81139 0.001514 -0.002832 0.002049
17.67773 3.22454 5.75203 0.006520 0.002658 -0.002913
17.63078 4.14479 2.29299 -0.001923 0.002288 -0.001901
20.12305 9.23883 8.11110 -0.002355 0.003312 -0.006116
20.41272 9.80627 5.75111 0.000930 0.000459 -0.004949
18.36530 13.23064 9.05974 -0.004254 0.006104 -0.005134
18.70019 10.92788 9.88608 0.001236 0.001382 -0.005557
16.78612 12.49476 6.23571 -0.000521 0.002432 0.000480
18.78895 13.88489 6.39016 0.002156 0.001780 -0.004881
18.11803 11.35406 4.02448 0.023944 0.056451 0.027706
19.56159 12.19414 4.11323 -0.064349 -0.008437 0.028426
21.41506 11.64244 9.77454 0.046162 -0.043770 0.016711
21.28414 13.16624 9.10115 0.037867 0.050962 -0.019699
-----------------------------------------------------------------------------------
total drift: -0.018956 -0.039840 0.026697
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5238074060 eV
energy without entropy= -383.5636535083 energy(sigma->0) = -383.53708944
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.506 0.017 2.195
4 0.672 1.492 0.013 2.177
5 0.672 1.507 0.017 2.196
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.672 0.960 0.317 1.950
9 0.674 0.965 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.980 0.235 1.895
12 0.667 0.960 0.335 1.962
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.980 0.239 1.898
17 1.244 2.948 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.942 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
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 2.235 0.014 3.212
30 0.964 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 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.161 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 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
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 0.164
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.78 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 310.273
User time (sec): 306.230
System time (sec): 4.043
Elapsed time (sec): 310.487
Maximum memory used (kb): 2926460.
Average memory used (kb): N/A
Minor page faults: 232082
Major page faults: 0
Voluntary context switches: 4218