iterations/neb0_image04_iter28_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 02:26:48
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 0.427- 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 1.73 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- 72 1.02 71 1.02 15 1.73
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)
0.354790880 0.545419180 0.422447690
0.367415170 0.436385680 0.568902900
0.458927540 0.530393190 0.411839840
0.587203450 0.337302200 0.309411580
0.523315250 0.378984450 0.463177790
0.510314680 0.237599870 0.267976190
0.335753670 0.512320780 0.533496300
0.409909460 0.587863230 0.418174190
0.230530880 0.495916150 0.556089400
0.174859370 0.412964040 0.679485460
0.226441630 0.347200740 0.523589040
0.582520390 0.370641960 0.426501290
0.571212910 0.248257870 0.291533850
0.648735040 0.490698190 0.460084860
0.639684560 0.599482460 0.597517130
0.609287810 0.625407380 0.408127890
0.339050620 0.572557860 0.608758140
0.282835250 0.490245430 0.525511400
0.411615500 0.632008250 0.513454190
0.410259180 0.638841020 0.330450160
0.611271630 0.321660330 0.494440470
0.604993580 0.445812330 0.431415900
0.586487750 0.209558490 0.385773170
0.600904920 0.211369560 0.211557590
0.210855200 0.417243300 0.587557880
0.227679240 0.359484080 0.409945930
0.127317890 0.461246500 0.672361340
0.633199340 0.571753320 0.487153020
0.620442380 0.605931380 0.298663630
0.692548410 0.619405280 0.634145840
0.354400440 0.504978660 0.372407810
0.329810130 0.582493040 0.400426630
0.362799810 0.604762320 0.595651810
0.364079690 0.395380470 0.520426170
0.354749560 0.418344040 0.633414860
0.403125850 0.447394000 0.577157910
0.490798400 0.557826660 0.411238590
0.457480600 0.499626310 0.350999160
0.459717350 0.496383240 0.469416270
0.436875180 0.661343250 0.523593430
0.438688070 0.647285950 0.301753440
0.224766280 0.541632840 0.634068340
0.205031280 0.522565550 0.478387400
0.162004980 0.341255150 0.687676210
0.197917280 0.437374000 0.761321850
0.272385380 0.325571980 0.548488830
0.193307900 0.293825160 0.543959070
0.254100090 0.383617620 0.382130240
0.199206400 0.370341790 0.376045350
0.127167770 0.508882200 0.695987540
0.104678870 0.455321690 0.622533570
0.567757520 0.369087750 0.263513690
0.622524190 0.342444940 0.289780290
0.609528020 0.274540010 0.476974080
0.504385980 0.411798270 0.418226340
0.521968140 0.400804540 0.530495450
0.506466670 0.330146330 0.465594810
0.501045490 0.184465750 0.263338180
0.501024390 0.261726270 0.204603830
0.489888170 0.260433760 0.320763250
0.589260300 0.161232370 0.383465460
0.587692080 0.207243550 0.152868690
0.670768360 0.461943270 0.540741610
0.680422610 0.490314280 0.383407030
0.612175960 0.661536820 0.603979120
0.623340080 0.546394890 0.659070610
0.559534650 0.624743850 0.415715650
0.626297420 0.694245170 0.426008480
0.603934350 0.567717160 0.268304350
0.652051180 0.609707160 0.274218450
0.713838310 0.582121110 0.651640250
0.709473270 0.658318670 0.606748140
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)
0.35479088 0.54541918 0.42244769
0.36741517 0.43638568 0.56890290
0.45892754 0.53039319 0.41183984
0.58720345 0.33730220 0.30941158
0.52331525 0.37898445 0.46317779
0.51031468 0.23759987 0.26797619
0.33575367 0.51232078 0.53349630
0.40990946 0.58786323 0.41817419
0.23053088 0.49591615 0.55608940
0.17485937 0.41296404 0.67948546
0.22644163 0.34720074 0.52358904
0.58252039 0.37064196 0.42650129
0.57121291 0.24825787 0.29153385
0.64873504 0.49069819 0.46008486
0.63968456 0.59948246 0.59751713
0.60928781 0.62540738 0.40812789
0.33905062 0.57255786 0.60875814
0.28283525 0.49024543 0.52551140
0.41161550 0.63200825 0.51345419
0.41025918 0.63884102 0.33045016
0.61127163 0.32166033 0.49444047
0.60499358 0.44581233 0.43141590
0.58648775 0.20955849 0.38577317
0.60090492 0.21136956 0.21155759
0.21085520 0.41724330 0.58755788
0.22767924 0.35948408 0.40994593
0.12731789 0.46124650 0.67236134
0.63319934 0.57175332 0.48715302
0.62044238 0.60593138 0.29866363
0.69254841 0.61940528 0.63414584
0.35440044 0.50497866 0.37240781
0.32981013 0.58249304 0.40042663
0.36279981 0.60476232 0.59565181
0.36407969 0.39538047 0.52042617
0.35474956 0.41834404 0.63341486
0.40312585 0.44739400 0.57715791
0.49079840 0.55782666 0.41123859
0.45748060 0.49962631 0.35099916
0.45971735 0.49638324 0.46941627
0.43687518 0.66134325 0.52359343
0.43868807 0.64728595 0.30175344
0.22476628 0.54163284 0.63406834
0.20503128 0.52256555 0.47838740
0.16200498 0.34125515 0.68767621
0.19791728 0.43737400 0.76132185
0.27238538 0.32557198 0.54848883
0.19330790 0.29382516 0.54395907
0.25410009 0.38361762 0.38213024
0.19920640 0.37034179 0.37604535
0.12716777 0.50888220 0.69598754
0.10467887 0.45532169 0.62253357
0.56775752 0.36908775 0.26351369
0.62252419 0.34244494 0.28978029
0.60952802 0.27454001 0.47697408
0.50438598 0.41179827 0.41822634
0.52196814 0.40080454 0.53049545
0.50646667 0.33014633 0.46559481
0.50104549 0.18446575 0.26333818
0.50102439 0.26172627 0.20460383
0.48988817 0.26043376 0.32076325
0.58926030 0.16123237 0.38346546
0.58769208 0.20724355 0.15286869
0.67076836 0.46194327 0.54074161
0.68042261 0.49031428 0.38340703
0.61217596 0.66153682 0.60397912
0.62334008 0.54639489 0.65907061
0.55953465 0.62474385 0.41571565
0.62629742 0.69424517 0.42600848
0.60393435 0.56771716 0.26830435
0.65205118 0.60970716 0.27421845
0.71383831 0.58212111 0.65164025
0.70947327 0.65831867 0.60674814
position of ions in cartesian coordinates (Angst):
10.64372640 10.90838360 6.33671535
11.02245510 8.72771360 8.53354350
13.76782620 10.60786380 6.17759760
17.61610350 6.74604400 4.64117370
15.69945750 7.57968900 6.94766685
15.30944040 4.75199740 4.01964285
10.07261010 10.24641560 8.00244450
12.29728380 11.75726460 6.27261285
6.91592640 9.91832300 8.34134100
5.24578110 8.25928080 10.19228190
6.79324890 6.94401480 7.85383560
17.47561170 7.41283920 6.39751935
17.13638730 4.96515740 4.37300775
19.46205120 9.81396380 6.90127290
19.19053680 11.98964920 8.96275695
18.27863430 12.50814760 6.12191835
10.17151860 11.45115720 9.13137210
8.48505750 9.80490860 7.88267100
12.34846500 12.64016500 7.70181285
12.30777540 12.77682040 4.95675240
18.33814890 6.43320660 7.41660705
18.14980740 8.91624660 6.47123850
17.59463250 4.19116980 5.78659755
18.02714760 4.22739120 3.17336385
6.32565600 8.34486600 8.81336820
6.83037720 7.18968160 6.14918895
3.81953670 9.22493000 10.08542010
18.99598020 11.43506640 7.30729530
18.61327140 12.11862760 4.47995445
20.77645230 12.38810560 9.51218760
10.63201320 10.09957320 5.58611715
9.89430390 11.64986080 6.00639945
10.88399430 12.09524640 8.93477715
10.92239070 7.90760940 7.80639255
10.64248680 8.36688080 9.50122290
12.09377550 8.94788000 8.65736865
14.72395200 11.15653320 6.16857885
13.72441800 9.99252620 5.26498740
13.79152050 9.92766480 7.04124405
13.10625540 13.22686500 7.85390145
13.16064210 12.94571900 4.52630160
6.74298840 10.83265680 9.51102510
6.15093840 10.45131100 7.17581100
4.86014940 6.82510300 10.31514315
5.93751840 8.74748000 11.41982775
8.17156140 6.51143960 8.22733245
5.79923700 5.87650320 8.15938605
7.62300270 7.67235240 5.73195360
5.97619200 7.40683580 5.64068025
3.81503310 10.17764400 10.43981310
3.14036610 9.10643380 9.33800355
17.03272560 7.38175500 3.95270535
18.67572570 6.84889880 4.34670435
18.28584060 5.49080020 7.15461120
15.13157940 8.23596540 6.27339510
15.65904420 8.01609080 7.95743175
15.19400010 6.60292660 6.98392215
15.03136470 3.68931500 3.95007270
15.03073170 5.23452540 3.06905745
14.69664510 5.20867520 4.81144875
17.67780900 3.22464740 5.75198190
17.63076240 4.14487100 2.29303035
20.12305080 9.23886540 8.11112415
20.41267830 9.80628560 5.75110545
18.36527880 13.23073640 9.05968680
18.70020240 10.92789780 9.88605915
16.78603950 12.49487700 6.23573475
18.78892260 13.88490340 6.39012720
18.11803050 11.35434320 4.02456525
19.56153540 12.19414320 4.11327675
21.41514930 11.64242220 9.77460375
21.28419810 13.16637340 9.10122210
--------------------------------------------------------------------------------------------------------
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 4250 (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) : 0.1618847E+04 (-0.4228033E+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 = 14852.04737837
-Hartree energ DENC = -20370.17460067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75301414
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01876974
eigenvalues EBANDS = -932.60988528
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.84708901 eV
energy without entropy = 1618.86585874 energy(sigma->0) = 1618.85334559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320847E+04 (-0.1241943E+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 = 14852.04737837
-Hartree energ DENC = -20370.17460067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75301414
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04724312
eigenvalues EBANDS = -2253.52264099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.00034616 eV
energy without entropy = 297.95310303 energy(sigma->0) = 297.98459845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6521066E+03 (-0.6485168E+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 = 14852.04737837
-Hartree energ DENC = -20370.17460067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75301414
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01938586
eigenvalues EBANDS = -2905.60137637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.10624648 eV
energy without entropy = -354.12563234 energy(sigma->0) = -354.11270843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7914377E+02 (-0.7880279E+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 = 14852.04737837
-Hartree energ DENC = -20370.17460067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75301414
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03031492
eigenvalues EBANDS = -2984.75607323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.25001428 eV
energy without entropy = -433.28032920 energy(sigma->0) = -433.26011925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1844234E+01 (-0.1841995E+01)
number of electron 184.0000002 magnetization
augmentation part 8.2933654 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 = 14852.04737837
-Hartree energ DENC = -20370.17460067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75301414
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03051592
eigenvalues EBANDS = -2986.60050837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09424843 eV
energy without entropy = -435.12476434 energy(sigma->0) = -435.10442040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4603166E+02 (-0.1504775E+02)
number of electron 183.9999998 magnetization
augmentation part 6.3960847 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 = 14852.04737837
-Hartree energ DENC = -20796.86430040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.10315257
PAW double counting = 10128.03313308 -9982.54720908
entropy T*S EENTRO = 0.04311578
eigenvalues EBANDS = -2534.11956576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06258985 eV
energy without entropy = -389.10570563 energy(sigma->0) = -389.07696178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3494092E+01 (-0.1252159E+01)
number of electron 183.9999997 magnetization
augmentation part 6.1003693 magnetization
Broyden mixing:
rms(total) = 0.10420E+01 rms(broyden)= 0.10418E+01
rms(prec ) = 0.10671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2880
1.2880 1.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -20936.79642456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.30582911
PAW double counting = 15034.73751746 -14889.97069420
entropy T*S EENTRO = 0.04440395
eigenvalues EBANDS = -2398.17821326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56849753 eV
energy without entropy = -385.61290148 energy(sigma->0) = -385.58329885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1431565E+01 (-0.2531118E+00)
number of electron 183.9999997 magnetization
augmentation part 6.1985043 magnetization
Broyden mixing:
rms(total) = 0.43170E+00 rms(broyden)= 0.43162E+00
rms(prec ) = 0.45040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
2.2570 1.0724 1.0724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21007.02831990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.27722541
PAW double counting = 17257.48686069 -17112.92926679
entropy T*S EENTRO = 0.02791399
eigenvalues EBANDS = -2330.26043001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13693265 eV
energy without entropy = -384.16484664 energy(sigma->0) = -384.14623731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5502813E+00 (-0.9745050E-01)
number of electron 183.9999997 magnetization
augmentation part 6.1686475 magnetization
Broyden mixing:
rms(total) = 0.11149E+00 rms(broyden)= 0.11132E+00
rms(prec ) = 0.13111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
2.3041 1.1133 0.9725 0.9725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21087.11488139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.43276791
PAW double counting = 18919.14270912 -18774.88756716
entropy T*S EENTRO = 0.02070485
eigenvalues EBANDS = -2253.46946867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58665137 eV
energy without entropy = -383.60735622 energy(sigma->0) = -383.59355299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.7330135E-01 (-0.1730176E-01)
number of electron 183.9999998 magnetization
augmentation part 6.1584179 magnetization
Broyden mixing:
rms(total) = 0.81334E-01 rms(broyden)= 0.81162E-01
rms(prec ) = 0.97109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2564
2.2459 1.3658 1.0255 1.0255 0.6192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21105.63329404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99315338
PAW double counting = 19016.05238370 -18871.76699338
entropy T*S EENTRO = 0.04199478
eigenvalues EBANDS = -2235.48967843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51335002 eV
energy without entropy = -383.55534481 energy(sigma->0) = -383.52734828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2193355E-01 (-0.5331504E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1548562 magnetization
Broyden mixing:
rms(total) = 0.63953E-01 rms(broyden)= 0.63809E-01
rms(prec ) = 0.79957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2965
2.0194 2.0194 1.1577 1.1577 0.9306 0.4942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21117.83981852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22433118
PAW double counting = 18999.91744926 -18855.57950578
entropy T*S EENTRO = 0.04214314
eigenvalues EBANDS = -2223.54509971
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49141647 eV
energy without entropy = -383.53355961 energy(sigma->0) = -383.50546418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1291259E-01 (-0.2240040E-01)
number of electron 183.9999997 magnetization
augmentation part 6.1555926 magnetization
Broyden mixing:
rms(total) = 0.44391E-01 rms(broyden)= 0.44244E-01
rms(prec ) = 0.55973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
2.2307 2.2307 1.1816 1.1816 0.9975 0.7630 0.4128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21135.29225979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54516603
PAW double counting = 18984.75400408 -18840.35025514
entropy T*S EENTRO = 0.03615135
eigenvalues EBANDS = -2206.46039438
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47850388 eV
energy without entropy = -383.51465523 energy(sigma->0) = -383.49055433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.7384318E-02 (-0.1316804E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1534477 magnetization
Broyden mixing:
rms(total) = 0.37858E-01 rms(broyden)= 0.37839E-01
rms(prec ) = 0.47113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3387
2.6484 2.6484 0.9876 0.9876 1.0792 1.0792 0.8148 0.4644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21147.25860800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.77911657
PAW double counting = 18989.61933716 -18845.19347250
entropy T*S EENTRO = 0.03708824
eigenvalues EBANDS = -2194.74366500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47111956 eV
energy without entropy = -383.50820779 energy(sigma->0) = -383.48348230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2079867E-03 (-0.3504132E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1506616 magnetization
Broyden mixing:
rms(total) = 0.40672E-01 rms(broyden)= 0.40568E-01
rms(prec ) = 0.47303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
2.7424 2.7424 1.0430 1.0430 1.1023 1.1023 0.9829 0.4647 0.3414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21160.80230163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97598088
PAW double counting = 18959.07300372 -18814.61650729
entropy T*S EENTRO = 0.03833172
eigenvalues EBANDS = -2181.42891892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47132754 eV
energy without entropy = -383.50965927 energy(sigma->0) = -383.48410479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1301513E-02 (-0.2589291E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1489625 magnetization
Broyden mixing:
rms(total) = 0.27410E-01 rms(broyden)= 0.27316E-01
rms(prec ) = 0.33713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2411
2.9627 2.5630 1.1406 1.1406 0.9967 0.9967 0.8946 0.8946 0.4110 0.4110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21165.84684706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03965530
PAW double counting = 18951.41424829 -18806.95238012
entropy T*S EENTRO = 0.04137272
eigenvalues EBANDS = -2176.45776214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47262906 eV
energy without entropy = -383.51400177 energy(sigma->0) = -383.48641996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.2973317E-02 (-0.3570780E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1497587 magnetization
Broyden mixing:
rms(total) = 0.18799E-01 rms(broyden)= 0.18792E-01
rms(prec ) = 0.24746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
3.2036 2.5120 1.3388 1.3388 1.0835 1.0886 1.0886 0.8952 0.8952 0.4346
0.3601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21168.66667192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06684371
PAW double counting = 18951.52203525 -18807.05850391
entropy T*S EENTRO = 0.04083934
eigenvalues EBANDS = -2173.66922881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47560237 eV
energy without entropy = -383.51644171 energy(sigma->0) = -383.48921549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1106962E-01 (-0.3465039E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1493609 magnetization
Broyden mixing:
rms(total) = 0.24861E-01 rms(broyden)= 0.24691E-01
rms(prec ) = 0.28704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3132
3.6517 2.5350 1.4217 1.4217 1.0825 1.0825 1.1003 1.1003 0.9562 0.6055
0.4468 0.3541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21174.70918941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11399797
PAW double counting = 18948.23458687 -18803.76572952
entropy T*S EENTRO = 0.03889819
eigenvalues EBANDS = -2167.68832006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48667199 eV
energy without entropy = -383.52557018 energy(sigma->0) = -383.49963806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6478550E-02 (-0.2130963E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1489049 magnetization
Broyden mixing:
rms(total) = 0.11021E-01 rms(broyden)= 0.10989E-01
rms(prec ) = 0.13455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
4.3583 2.5060 1.6564 1.6564 1.1235 1.1235 1.0960 1.0960 0.9436 0.7683
0.7683 0.4434 0.3565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21179.43889103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14976118
PAW double counting = 18938.70512199 -18794.23285139
entropy T*S EENTRO = 0.03954457
eigenvalues EBANDS = -2163.00491984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49315054 eV
energy without entropy = -383.53269511 energy(sigma->0) = -383.50633207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9934525E-02 (-0.2124438E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1480823 magnetization
Broyden mixing:
rms(total) = 0.20406E-01 rms(broyden)= 0.20376E-01
rms(prec ) = 0.23327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3986
4.7353 2.4866 2.2160 1.2929 1.2929 1.0749 1.0749 1.1310 1.1310 0.9788
0.7726 0.5878 0.4500 0.3551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21183.92426305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17615120
PAW double counting = 18936.66627507 -18792.19493509
entropy T*S EENTRO = 0.03872988
eigenvalues EBANDS = -2158.55412704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50308507 eV
energy without entropy = -383.54181494 energy(sigma->0) = -383.51599503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4458788E-02 (-0.6692619E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1486001 magnetization
Broyden mixing:
rms(total) = 0.58146E-02 rms(broyden)= 0.56339E-02
rms(prec ) = 0.66790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4474
5.1685 2.4796 2.4796 1.4277 1.4277 1.2603 1.2603 1.1260 1.1260 0.9726
0.8114 0.8114 0.5536 0.4509 0.3551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21185.54705437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17817646
PAW double counting = 18934.51106151 -18790.03977016
entropy T*S EENTRO = 0.03975719
eigenvalues EBANDS = -2156.93879846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50754386 eV
energy without entropy = -383.54730105 energy(sigma->0) = -383.52079625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6076070E-02 (-0.7180329E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1486303 magnetization
Broyden mixing:
rms(total) = 0.30460E-02 rms(broyden)= 0.30275E-02
rms(prec ) = 0.37907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4977
6.0604 2.7464 2.4504 1.4916 1.4916 1.2017 1.2017 1.2247 1.0823 1.0823
0.8769 0.8769 0.8155 0.5548 0.4509 0.3551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21186.85863925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17842734
PAW double counting = 18937.63101360 -18793.15945001
entropy T*S EENTRO = 0.03960485
eigenvalues EBANDS = -2155.63366042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51361993 eV
energy without entropy = -383.55322478 energy(sigma->0) = -383.52682154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3156228E-02 (-0.1962027E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1487847 magnetization
Broyden mixing:
rms(total) = 0.36169E-02 rms(broyden)= 0.36086E-02
rms(prec ) = 0.41659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5191
6.7140 2.9250 2.4068 1.5636 1.5636 1.1614 1.1614 1.2415 1.1320 1.1320
0.9635 0.9635 0.7641 0.7641 0.5623 0.4506 0.3551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21187.59770815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17290849
PAW double counting = 18937.58848230 -18793.11574001
entropy T*S EENTRO = 0.03942011
eigenvalues EBANDS = -2154.89322286
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51677615 eV
energy without entropy = -383.55619626 energy(sigma->0) = -383.52991619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2384529E-02 (-0.1315785E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1486986 magnetization
Broyden mixing:
rms(total) = 0.28864E-02 rms(broyden)= 0.28639E-02
rms(prec ) = 0.34183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5674
7.1630 3.3768 2.2732 1.6051 1.6051 1.3688 1.3688 1.1847 1.1847 1.1625
1.0443 1.0443 0.8562 0.8562 0.7420 0.5727 0.4505 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21188.00759360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17071249
PAW double counting = 18938.14482716 -18793.67182006
entropy T*S EENTRO = 0.03978433
eigenvalues EBANDS = -2154.48415498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51916068 eV
energy without entropy = -383.55894502 energy(sigma->0) = -383.53242213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2475683E-02 (-0.1529309E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1484300 magnetization
Broyden mixing:
rms(total) = 0.26914E-02 rms(broyden)= 0.26903E-02
rms(prec ) = 0.30684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6066
7.5164 3.8652 2.2276 2.2276 1.4144 1.4144 1.1335 1.1335 1.3591 1.3591
1.0225 1.0225 0.8738 0.8738 0.8539 0.8539 0.5679 0.4505 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21188.20989407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16660839
PAW double counting = 18940.06507413 -18795.59232797
entropy T*S EENTRO = 0.03977138
eigenvalues EBANDS = -2154.27995219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52163637 eV
energy without entropy = -383.56140774 energy(sigma->0) = -383.53489349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1193733E-02 (-0.6375177E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1483283 magnetization
Broyden mixing:
rms(total) = 0.13102E-02 rms(broyden)= 0.12805E-02
rms(prec ) = 0.14881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6407
8.0115 4.2454 2.4052 2.4052 1.5137 1.5137 1.1401 1.1401 1.2447 1.2447
1.0643 0.9869 0.9869 0.9735 0.9735 0.7953 0.7953 0.5674 0.4506 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21188.29852641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16465746
PAW double counting = 18941.43759119 -18796.96470094
entropy T*S EENTRO = 0.03954989
eigenvalues EBANDS = -2154.19048526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52283010 eV
energy without entropy = -383.56237999 energy(sigma->0) = -383.53601340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.4028258E-03 (-0.2417085E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1484395 magnetization
Broyden mixing:
rms(total) = 0.62286E-03 rms(broyden)= 0.61959E-03
rms(prec ) = 0.70679E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6345
8.0826 4.2786 2.4572 2.4572 1.6307 1.6307 1.1342 1.1342 1.2195 1.2195
1.1052 1.0274 1.0274 1.0470 1.0470 0.8355 0.8355 0.7812 0.5671 0.4506
0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21188.30817514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16285132
PAW double counting = 18940.93735544 -18796.46427641
entropy T*S EENTRO = 0.03965063
eigenvalues EBANDS = -2154.17972274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52323293 eV
energy without entropy = -383.56288356 energy(sigma->0) = -383.53644980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2263841E-03 (-0.6374189E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1484577 magnetization
Broyden mixing:
rms(total) = 0.47170E-03 rms(broyden)= 0.47128E-03
rms(prec ) = 0.55250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7022
8.5335 5.1367 2.6547 2.6547 1.6734 1.6734 1.4043 1.4043 1.1252 1.1252
1.1630 1.0216 1.0216 1.0363 1.0363 0.8793 0.8793 0.8259 0.8259 0.5672
0.4506 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21188.31740248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16278638
PAW double counting = 18940.23886437 -18795.76581983
entropy T*S EENTRO = 0.03965528
eigenvalues EBANDS = -2154.17062701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52345931 eV
energy without entropy = -383.56311459 energy(sigma->0) = -383.53667774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2251645E-03 (-0.1195932E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1484342 magnetization
Broyden mixing:
rms(total) = 0.33756E-03 rms(broyden)= 0.33438E-03
rms(prec ) = 0.39145E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6720
8.5748 5.1811 2.7906 2.5491 1.6810 1.6810 1.4271 1.4271 1.1214 1.1214
1.0304 1.0304 1.0982 1.0982 1.0695 0.8915 0.8915 0.8211 0.8211 0.7758
0.3552 0.4506 0.5674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21188.32152367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16246906
PAW double counting = 18939.98680763 -18795.51381985
entropy T*S EENTRO = 0.03961972
eigenvalues EBANDS = -2154.16632134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52368447 eV
energy without entropy = -383.56330420 energy(sigma->0) = -383.53689105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3804102E-04 (-0.1546408E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1484228 magnetization
Broyden mixing:
rms(total) = 0.25894E-03 rms(broyden)= 0.25885E-03
rms(prec ) = 0.30874E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7241
8.7080 5.5970 3.1081 2.5505 1.8457 1.8457 1.3852 1.3852 1.1222 1.1222
1.4532 1.2675 1.0564 1.0564 1.0114 1.0114 1.0813 0.8680 0.8680 0.8310
0.8310 0.5673 0.4506 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21188.32704781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16267348
PAW double counting = 18940.13040867 -18795.65739824
entropy T*S EENTRO = 0.03962325
eigenvalues EBANDS = -2154.16106583
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52372252 eV
energy without entropy = -383.56334576 energy(sigma->0) = -383.53693027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.8079384E-04 (-0.3041120E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1484294 magnetization
Broyden mixing:
rms(total) = 0.10023E-03 rms(broyden)= 0.98659E-04
rms(prec ) = 0.11582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7167
8.8107 5.7256 3.4004 2.3841 2.3841 1.6328 1.6328 1.3487 1.3487 1.1179
1.1179 1.0565 1.0565 1.1039 1.1039 0.9488 0.9488 1.0301 0.8491 0.8491
0.8978 0.7972 0.3552 0.4506 0.5673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21188.32470712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16262070
PAW double counting = 18940.02884933 -18795.55586501
entropy T*S EENTRO = 0.03963567
eigenvalues EBANDS = -2154.16342085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52380331 eV
energy without entropy = -383.56343898 energy(sigma->0) = -383.53701520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1260097E-04 (-0.7076710E-07)
number of electron 183.9999997 magnetization
augmentation part 6.1484307 magnetization
Broyden mixing:
rms(total) = 0.87388E-04 rms(broyden)= 0.87324E-04
rms(prec ) = 0.10053E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7126
8.8038 5.7890 3.3296 2.3993 2.3993 1.7707 1.7707 1.1202 1.1202 1.2681
1.2681 1.2398 1.2398 1.1601 1.0920 1.0920 1.0269 1.0269 0.3552 0.4506
0.5673 0.8843 0.8843 0.8835 0.7924 0.7924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21188.32735541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16271498
PAW double counting = 18940.00145326 -18795.52848069
entropy T*S EENTRO = 0.03963461
eigenvalues EBANDS = -2154.16086663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52381591 eV
energy without entropy = -383.56345052 energy(sigma->0) = -383.53702745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1443722E-04 (-0.4598661E-07)
number of electron 183.9999997 magnetization
augmentation part 6.1484285 magnetization
Broyden mixing:
rms(total) = 0.56103E-04 rms(broyden)= 0.56036E-04
rms(prec ) = 0.65823E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7604
8.9247 6.2718 4.1789 2.7009 2.3714 1.6587 1.6587 1.5245 1.3206 1.3206
1.2889 1.2889 1.1212 1.1212 1.1266 1.1266 0.9544 0.9544 0.9311 0.9311
0.8508 0.8508 0.8735 0.8060 0.3552 0.4506 0.5673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21188.32417335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16264775
PAW double counting = 18940.07842785 -18795.60545343
entropy T*S EENTRO = 0.03963436
eigenvalues EBANDS = -2154.16399750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52383035 eV
energy without entropy = -383.56346470 energy(sigma->0) = -383.53704180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1019990E-04 (-0.4075754E-07)
number of electron 183.9999997 magnetization
augmentation part 6.1484298 magnetization
Broyden mixing:
rms(total) = 0.66929E-04 rms(broyden)= 0.66830E-04
rms(prec ) = 0.75352E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7381
8.9389 6.3480 4.2164 2.6830 2.4208 1.7005 1.7005 1.3777 1.3777 1.2361
1.2361 1.1299 1.1299 1.4235 1.0092 1.0092 1.0914 1.0914 0.9851 0.9851
0.3552 0.4506 0.5673 0.8544 0.8544 0.8094 0.8094 0.8746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21188.32347568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16261009
PAW double counting = 18940.01778274 -18795.54480209
entropy T*S EENTRO = 0.03963435
eigenvalues EBANDS = -2154.16467394
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52384055 eV
energy without entropy = -383.56347490 energy(sigma->0) = -383.53705200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1981127E-05 (-0.9718666E-08)
number of electron 183.9999997 magnetization
augmentation part 6.1484298 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.04737837
-Hartree energ DENC = -21188.32325931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16261216
PAW double counting = 18940.00970583 -18795.53673455
entropy T*S EENTRO = 0.03963095
eigenvalues EBANDS = -2154.16488158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52384253 eV
energy without entropy = -383.56347348 energy(sigma->0) = -383.53705285
--------------------------------------------------------------------------------------------------------
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 -57.6083 2 -57.5289 3 -57.9117 4 -57.7052 5 -57.6131
6 -58.0370 7 -93.1776 8 -93.4674 9 -93.2833 10 -93.0026
11 -92.9560 12 -93.2411 13 -93.6024 14 -93.2936 15 -93.0317
16 -93.1740 17 -79.4803 18 -79.9168 19 -80.4060 20 -80.1595
21 -79.5612 22 -79.9284 23 -80.5183 24 -80.2929 25 -72.1668
26 -72.3465 27 -72.4919 28 -72.1547 29 -72.6531 30 -72.3820
31 -41.7117 32 -41.6338 33 -43.5333 34 -41.3409 35 -41.2878
36 -41.3716 37 -41.7128 38 -41.7567 39 -41.6908 40 -44.7545
41 -44.5769 42 -40.0390 43 -39.9403 44 -40.0062 45 -40.0022
46 -39.9107 47 -39.9917 48 -43.0563 49 -43.0732 50 -43.1873
51 -43.2027 52 -41.8337 53 -41.7360 54 -43.6381 55 -41.4634
56 -41.4063 57 -41.4731 58 -41.8204 59 -41.8723 60 -41.8066
61 -44.8286 62 -44.7310 63 -40.0594 64 -40.0189 65 -40.0997
66 -40.0662 67 -40.1430 68 -40.1556 69 -43.3453 70 -43.3134
71 -43.1190 72 -43.1355
E-fermi : -5.3404 XC(G=0): -1.0392 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0774 2.00000
2 -24.9184 2.00000
3 -24.5132 2.00000
4 -24.4130 2.00000
5 -24.2642 2.00000
6 -24.2100 2.00000
7 -23.7371 2.00000
8 -23.6873 2.00000
9 -20.8290 2.00000
10 -20.6765 2.00000
11 -20.5489 2.00000
12 -20.4914 2.00000
13 -19.8029 2.00000
14 -19.7252 2.00000
15 -17.3354 2.00000
16 -17.2331 2.00000
17 -16.8491 2.00000
18 -16.7369 2.00000
19 -16.4392 2.00000
20 -16.3471 2.00000
21 -13.7493 2.00000
22 -13.7321 2.00000
23 -13.4685 2.00000
24 -13.3278 2.00000
25 -13.0224 2.00000
26 -12.9655 2.00000
27 -12.5491 2.00000
28 -12.4132 2.00000
29 -12.4079 2.00000
30 -12.3314 2.00000
31 -11.8275 2.00000
32 -11.7577 2.00000
33 -11.7321 2.00000
34 -11.6023 2.00000
35 -11.5272 2.00000
36 -11.4639 2.00000
37 -10.7277 2.00000
38 -10.6323 2.00000
39 -10.3245 2.00000
40 -10.2444 2.00000
41 -10.0532 2.00000
42 -9.9925 2.00000
43 -9.8889 2.00000
44 -9.8181 2.00000
45 -9.8059 2.00000
46 -9.7896 2.00000
47 -9.7164 2.00000
48 -9.6448 2.00000
49 -9.5475 2.00000
50 -9.5018 2.00000
51 -9.3827 2.00000
52 -9.3435 2.00000
53 -9.2681 2.00000
54 -9.1809 2.00000
55 -9.1691 2.00000
56 -9.1105 2.00000
57 -8.8473 2.00000
58 -8.8087 2.00000
59 -8.7606 2.00000
60 -8.7036 2.00000
61 -8.6379 2.00000
62 -8.4840 2.00000
63 -8.3253 2.00000
64 -8.2560 2.00000
65 -8.2270 2.00000
66 -8.1466 2.00000
67 -8.0361 2.00000
68 -8.0197 2.00000
69 -7.8611 2.00000
70 -7.7909 2.00000
71 -7.7416 2.00000
72 -7.5604 2.00000
73 -7.4862 2.00000
74 -7.4033 2.00000
75 -7.3273 2.00000
76 -7.2528 2.00000
77 -7.2108 2.00000
78 -7.1347 2.00000
79 -7.0795 2.00000
80 -7.0179 2.00000
81 -6.8830 2.00000
82 -6.8451 2.00000
83 -6.7299 2.00000
84 -6.6573 2.00000
85 -6.2685 2.00000
86 -6.2556 2.00000
87 -6.0427 2.00001
88 -6.0314 2.00001
89 -5.8224 2.00343
90 -5.5680 2.06834
91 -5.5249 2.03022
92 -5.4744 1.89800
93 -0.9446 -0.00000
94 -0.7259 -0.00000
95 -0.5562 -0.00000
96 -0.4663 -0.00000
97 -0.2909 -0.00000
98 -0.2770 -0.00000
99 -0.1149 -0.00000
100 -0.0437 -0.00000
101 0.0339 0.00000
102 0.1908 0.00000
103 0.2136 0.00000
104 0.2401 0.00000
105 0.2896 0.00000
106 0.3478 0.00000
107 0.4078 0.00000
108 0.4262 0.00000
109 0.4741 0.00000
110 0.4861 0.00000
111 0.5294 0.00000
112 0.5783 0.00000
113 0.6094 0.00000
114 0.6614 0.00000
115 0.7095 0.00000
116 0.7134 0.00000
117 0.7439 0.00000
118 0.7725 0.00000
119 0.8187 0.00000
120 0.8353 0.00000
121 0.8500 0.00000
122 0.8819 0.00000
123 0.9147 0.00000
124 0.9250 0.00000
125 0.9957 0.00000
126 1.0148 0.00000
127 1.0607 0.00000
128 1.0690 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
10.181 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
7.260 -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 1.592 -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 3057.10706 5549.07196 6245.85599 1030.21652 1063.90863 -902.17198
Hartree 5134.09306 7573.64495 8480.58022 802.80677 900.10848 -859.97238
E(xc) -724.07273 -723.59758 -724.10226 0.69943 0.40519 0.01104
Local -10172.08045-15085.09451-16730.93354 -1790.54127 -1950.90040 1774.61889
n-local -63.46976 -63.57915 -66.39670 0.31353 0.52205 1.10215
augment 10.06100 9.30646 11.91731 -2.13964 -0.59647 -0.49894
Kinetic 2734.30739 2716.73983 2758.87386 -41.66284 -13.31777 -13.00832
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2916826 -10.7452830 -11.4423637 -0.3075045 0.1297090 0.0804546
in kB -2.0101420 -1.9128721 -2.0369662 -0.0547419 0.0230908 0.0143225
external PRESSURE = -1.9866601 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.896E+02 -.164E+02 0.116E+03 -.882E+02 0.163E+02 -.113E+03 -.135E+01 0.192E+00 -.338E+01 0.425E-04 -.516E-06 -.652E-05
-.254E+02 0.126E+03 -.783E+02 0.236E+02 -.123E+03 0.775E+02 0.174E+01 -.245E+01 0.782E+00 0.232E-04 -.244E-04 0.507E-04
-.441E+02 0.825E+01 0.436E+02 0.419E+02 -.644E+01 -.432E+02 0.225E+01 -.180E+01 -.408E+00 -.157E-04 0.334E-04 -.150E-04
-.653E+02 -.796E+01 0.123E+03 0.641E+02 0.647E+01 -.120E+03 0.113E+01 0.150E+01 -.326E+01 -.338E-04 0.902E-06 0.238E-04
0.825E+02 0.448E+02 -.657E+02 -.795E+02 -.449E+02 0.648E+02 -.299E+01 0.118E+00 0.839E+00 -.695E-04 -.329E-04 0.504E-04
0.118E+03 0.896E+02 0.727E+02 -.115E+03 -.894E+02 -.718E+02 -.293E+01 -.221E+00 -.834E+00 -.117E-04 0.312E-04 0.549E-04
0.122E+02 0.211E+02 -.239E+01 -.861E+01 -.213E+02 0.236E+01 -.367E+01 0.146E+00 0.201E-01 -.726E-04 -.390E-04 0.110E-04
0.678E+01 -.264E+02 0.582E+02 -.615E+01 0.230E+02 -.591E+02 -.656E+00 0.340E+01 0.857E+00 0.369E-04 -.621E-05 0.230E-04
0.175E+03 -.127E+03 -.125E+02 -.177E+03 0.129E+03 0.131E+02 0.225E+01 -.203E+01 -.585E+00 0.155E-03 0.722E-05 -.667E-04
0.917E+02 0.759E+02 -.134E+03 -.921E+02 -.767E+02 0.137E+03 0.394E+00 0.876E+00 -.221E+01 0.841E-04 -.383E-04 0.151E-04
0.629E+02 0.183E+03 -.164E+02 -.624E+02 -.186E+03 0.157E+02 -.550E+00 0.236E+01 0.691E+00 0.375E-04 -.229E-04 -.126E-03
-.296E+00 0.372E+02 0.689E+01 -.202E+01 -.396E+02 -.711E+01 0.232E+01 0.235E+01 0.231E+00 -.381E-04 -.652E-04 0.633E-04
0.131E+02 0.521E+02 0.768E+02 -.156E+02 -.501E+02 -.777E+02 0.246E+01 -.201E+01 0.963E+00 -.299E-04 0.161E-04 0.597E-04
-.231E+03 0.126E+02 -.189E+02 0.234E+03 -.126E+02 0.197E+02 -.338E+01 -.139E-02 -.845E+00 0.370E-04 -.344E-04 -.426E-04
-.155E+02 -.748E+02 -.133E+03 0.146E+02 0.753E+02 0.136E+03 0.954E+00 -.462E+00 -.222E+01 -.129E-03 0.941E-05 -.321E-04
-.109E+02 -.177E+03 0.179E+02 0.101E+02 0.178E+03 -.188E+02 0.760E+00 -.156E+01 0.991E+00 -.861E-04 0.574E-04 -.831E-04
0.111E+03 -.187E+03 -.277E+03 -.136E+03 0.185E+03 0.305E+03 0.250E+02 0.153E+01 -.287E+02 0.810E-04 -.443E-04 0.741E-04
0.145E+03 -.341E+01 0.478E+02 -.144E+03 -.662E+01 -.588E+02 -.108E+01 0.100E+02 0.110E+02 0.316E-05 -.999E-04 -.310E-04
-.103E+02 -.252E+03 -.162E+03 -.189E+02 0.244E+03 0.179E+03 0.292E+02 0.788E+01 -.173E+02 0.663E-04 -.285E-04 0.456E-05
0.809E+02 -.234E+03 0.241E+03 -.116E+03 0.246E+03 -.248E+03 0.355E+02 -.120E+02 0.713E+01 0.609E-04 -.121E-03 0.434E-04
-.223E+03 0.143E+03 -.254E+03 0.242E+03 -.126E+03 0.283E+03 -.181E+02 -.173E+02 -.290E+02 -.390E-04 -.543E-04 0.135E-03
-.932E+02 -.569E+02 0.221E+02 0.809E+02 0.680E+02 -.284E+02 0.123E+02 -.111E+02 0.633E+01 -.826E-05 -.264E-04 0.319E-05
-.953E+02 0.254E+03 -.140E+03 0.100E+03 -.230E+03 0.165E+03 -.469E+01 -.246E+02 -.251E+02 -.703E-04 0.163E-04 0.101E-03
-.204E+03 0.183E+03 0.205E+03 0.237E+03 -.193E+03 -.191E+03 -.334E+02 0.103E+02 -.142E+02 -.885E-04 0.390E-04 0.640E-04
0.130E+03 0.633E+02 -.542E+02 -.129E+03 -.648E+02 0.548E+02 -.240E+00 0.156E+01 -.616E+00 0.417E-04 -.381E-04 -.852E-04
0.103E+03 0.133E+03 0.161E+03 -.101E+03 -.148E+03 -.159E+03 -.240E+01 0.154E+02 -.253E+01 0.924E-05 -.248E-04 0.247E-04
0.208E+03 -.305E+02 -.702E+02 -.208E+03 0.209E+02 0.796E+02 -.273E+00 0.964E+01 -.938E+01 0.622E-04 0.291E-04 -.125E-03
-.110E+03 -.962E+02 -.413E+02 0.111E+03 0.970E+02 0.414E+02 -.628E+00 -.826E+00 -.114E+00 -.846E-04 0.206E-04 -.931E-04
-.836E+02 -.128E+03 0.178E+03 0.761E+02 0.141E+03 -.178E+03 0.766E+01 -.131E+02 -.472E+00 -.620E-04 0.355E-04 -.356E-04
-.173E+03 -.928E+02 -.125E+03 0.163E+03 0.968E+02 0.136E+03 0.102E+02 -.396E+01 -.111E+02 -.108E-03 -.350E-04 -.121E-03
0.201E+02 0.432E+02 0.690E+02 -.202E+02 -.470E+02 -.726E+02 0.109E+00 0.384E+01 0.360E+01 0.997E-05 -.100E-05 -.670E-05
0.655E+02 -.537E+02 0.447E+02 -.692E+02 0.572E+02 -.463E+02 0.360E+01 -.352E+01 0.162E+01 0.150E-04 -.899E-05 0.248E-05
-.388E+02 -.850E+02 -.287E+02 0.446E+02 0.904E+02 0.273E+02 -.579E+01 -.539E+01 0.144E+01 0.207E-04 -.259E-05 0.386E-05
0.268E+01 0.718E+02 0.267E+02 -.316E+01 -.759E+02 -.302E+02 0.484E+00 0.404E+01 0.350E+01 0.294E-05 -.669E-05 0.815E-05
0.126E+02 0.437E+02 -.722E+02 -.144E+02 -.455E+02 0.769E+02 0.185E+01 0.179E+01 -.475E+01 0.640E-05 -.100E-04 0.270E-04
-.528E+02 0.152E+02 -.309E+02 0.580E+02 -.142E+02 0.315E+02 -.521E+01 -.102E+01 -.651E+00 0.167E-04 -.173E-05 0.204E-04
-.507E+02 -.346E+02 0.777E+01 0.554E+02 0.372E+02 -.779E+01 -.469E+01 -.260E+01 0.220E-01 -.532E-05 0.944E-05 -.338E-05
0.113E+01 0.326E+02 0.653E+02 -.132E+01 -.356E+02 -.697E+02 0.182E+00 0.300E+01 0.442E+01 -.520E-05 0.675E-05 -.123E-04
-.796E+01 0.334E+02 -.424E+02 0.812E+01 -.368E+02 0.466E+02 -.168E+00 0.337E+01 -.425E+01 -.363E-05 0.657E-05 0.738E-05
-.727E+02 -.915E+02 -.359E+02 0.791E+02 0.966E+02 0.374E+02 -.637E+01 -.509E+01 -.149E+01 0.673E-06 -.139E-04 0.326E-05
-.727E+02 -.477E+02 0.713E+02 0.798E+02 0.493E+02 -.752E+02 -.715E+01 -.159E+01 0.385E+01 0.164E-04 -.235E-04 0.683E-05
0.299E+02 -.470E+02 -.379E+02 -.302E+02 0.489E+02 0.403E+02 0.311E+00 -.192E+01 -.241E+01 0.140E-04 -.669E-05 -.128E-05
0.520E+02 -.357E+02 0.375E+02 -.536E+02 0.368E+02 -.399E+02 0.158E+01 -.110E+01 0.241E+01 0.455E-05 -.169E-04 -.715E-06
0.324E+02 0.506E+02 -.233E+02 -.332E+02 -.536E+02 0.236E+02 0.819E+00 0.299E+01 -.286E+00 0.301E-04 0.680E-05 -.142E-04
0.231E+01 -.339E+01 -.554E+02 -.865E+00 0.439E+01 0.580E+02 -.144E+01 -.994E+00 -.255E+01 0.327E-04 -.649E-05 -.296E-05
-.183E+02 0.494E+02 -.139E+02 0.211E+02 -.503E+02 0.147E+02 -.284E+01 0.904E+00 -.778E+00 -.323E-05 0.690E-05 -.417E-05
0.396E+02 0.564E+02 -.511E+01 -.417E+02 -.587E+02 0.574E+01 0.205E+01 0.225E+01 -.631E+00 0.216E-04 0.219E-04 -.138E-04
-.349E+02 -.111E+02 0.611E+02 0.405E+02 0.144E+02 -.641E+02 -.564E+01 -.332E+01 0.298E+01 -.342E-04 -.182E-04 0.270E-04
0.835E+02 0.954E+00 0.623E+02 -.895E+02 0.476E+00 -.659E+02 0.602E+01 -.143E+01 0.363E+01 0.430E-04 -.602E-05 0.335E-04
0.335E+02 -.777E+02 -.369E+02 -.336E+02 0.845E+02 0.396E+02 0.612E-01 -.674E+01 -.261E+01 0.532E-05 0.340E-04 -.878E-05
0.835E+02 0.407E+01 0.469E+02 -.884E+02 -.496E+01 -.521E+02 0.486E+01 0.884E+00 0.524E+01 -.187E-04 0.553E-05 -.473E-04
0.193E+02 -.347E+02 0.676E+02 -.220E+02 0.378E+02 -.708E+02 0.273E+01 -.306E+01 0.328E+01 -.172E-04 0.142E-04 -.479E-05
-.829E+02 -.481E+01 0.439E+02 0.879E+02 0.533E+01 -.453E+02 -.506E+01 -.515E+00 0.144E+01 -.593E-05 0.408E-05 0.786E-05
-.311E+02 0.101E+03 -.196E+02 0.308E+02 -.109E+03 0.176E+02 0.304E+00 0.781E+01 0.200E+01 -.679E-05 0.116E-04 0.281E-04
0.392E+02 -.174E+02 0.300E+02 -.420E+02 0.206E+02 -.332E+02 0.281E+01 -.325E+01 0.327E+01 -.156E-04 0.284E-05 0.210E-05
0.135E+02 -.895E+01 -.741E+02 -.137E+02 0.111E+02 0.791E+02 0.210E+00 -.212E+01 -.494E+01 -.162E-04 -.575E-05 0.257E-04
0.452E+02 0.615E+02 -.202E+02 -.477E+02 -.663E+02 0.204E+02 0.250E+01 0.474E+01 -.231E+00 -.106E-04 -.756E-05 0.191E-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 0.242E-05 0.593E-05 0.125E-04
0.362E+02 -.761E+01 0.677E+02 -.377E+02 0.994E+01 -.723E+02 0.142E+01 -.233E+01 0.459E+01 -.782E-05 0.202E-04 -.384E-05
0.581E+02 0.318E+01 -.240E+02 -.612E+02 -.968E+00 0.278E+02 0.305E+01 -.222E+01 -.386E+01 -.934E-05 0.154E-04 0.232E-04
-.218E+02 0.126E+03 -.136E+02 0.227E+02 -.135E+03 0.135E+02 -.799E+00 0.825E+01 0.978E-01 -.685E-05 0.201E-05 0.209E-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 -.172E-04 0.413E-05 -.902E-05
-.567E+02 0.215E+02 -.398E+02 0.580E+02 -.227E+02 0.423E+02 -.136E+01 0.125E+01 -.248E+01 0.175E-05 -.236E-04 -.735E-05
-.693E+02 0.205E+01 0.334E+02 0.713E+02 -.207E+01 -.358E+02 -.197E+01 0.193E-01 0.237E+01 0.360E-05 0.217E-05 -.720E-05
0.113E+02 -.512E+02 -.263E+02 -.130E+02 0.538E+02 0.266E+02 0.169E+01 -.255E+01 -.265E+00 -.399E-04 0.735E-05 -.140E-04
0.153E+01 0.142E+02 -.519E+02 -.256E+01 -.164E+02 0.538E+02 0.103E+01 0.219E+01 -.194E+01 -.365E-04 -.141E-04 -.557E-06
0.251E+02 -.339E+02 0.137E+01 -.281E+02 0.338E+02 -.113E+01 0.299E+01 0.730E-02 -.238E+00 -.145E-04 0.105E-04 -.101E-04
-.230E+02 -.643E+02 0.753E+00 0.240E+02 0.672E+02 -.222E+00 -.103E+01 -.286E+01 -.538E+00 -.220E-04 -.484E-05 -.153E-04
0.196E+02 0.328E+02 0.661E+02 -.231E+02 -.381E+02 -.694E+02 0.354E+01 0.532E+01 0.326E+01 -.166E-04 0.498E-05 -.568E-05
-.890E+02 -.249E+02 0.534E+02 0.955E+02 0.255E+02 -.560E+02 -.663E+01 -.614E+00 0.263E+01 -.147E-04 -.124E-05 0.421E-05
-.783E+02 0.420E+02 -.377E+02 0.828E+02 -.473E+02 0.396E+02 -.451E+01 0.527E+01 -.197E+01 -.515E-05 -.228E-04 -.160E-04
-.672E+02 -.727E+02 0.140E+02 0.709E+02 0.783E+02 -.168E+02 -.358E+01 -.558E+01 0.282E+01 -.123E-04 0.262E-05 -.268E-04
-----------------------------------------------------------------------------------------------
-.424E+02 0.219E+02 0.928E+02 0.171E-12 -.455E-12 -.568E-13 0.424E+02 -.219E+02 -.927E+02 -.304E-03 -.437E-03 -.140E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64373 10.90838 6.33672 0.003054 0.005591 -0.000511
11.02246 8.72771 8.53354 0.003360 0.001188 -0.002614
13.76783 10.60786 6.17760 0.003518 0.008951 -0.002079
17.61610 6.74604 4.64117 0.007843 0.007697 0.001474
15.69946 7.57969 6.94767 0.011833 -0.006466 -0.009125
15.30944 4.75200 4.01964 0.004140 0.002149 0.003467
10.07261 10.24642 8.00244 -0.030091 -0.015854 -0.009308
12.29728 11.75726 6.27261 -0.019818 0.010795 0.002050
6.91593 9.91832 8.34134 -0.039011 -0.000054 0.011156
5.24578 8.25928 10.19228 0.002211 0.003136 -0.007506
6.79325 6.94401 7.85384 -0.003675 0.008066 -0.001916
17.47561 7.41284 6.39752 0.002510 -0.035611 0.009396
17.13639 4.96516 4.37301 0.000572 -0.003619 -0.000366
19.46205 9.81396 6.90127 -0.009797 -0.027515 0.014430
19.19054 11.98965 8.96276 0.082188 0.024343 0.057529
18.27863 12.50815 6.12192 -0.022900 0.003854 0.082595
10.17152 11.45116 9.13137 0.006122 0.008070 0.004015
8.48506 9.80491 7.88267 0.065285 0.004106 -0.008280
12.34847 12.64016 7.70181 -0.002337 0.013080 -0.003116
12.30778 12.77682 4.95675 0.007868 0.021142 0.001552
18.33815 6.43321 7.41661 0.012356 0.007888 -0.014991
18.14981 8.91625 6.47124 0.022248 0.026045 0.009606
17.59463 4.19117 5.78660 0.001495 0.005327 -0.004093
18.02715 4.22739 3.17336 0.004883 0.002590 0.004531
6.32566 8.34487 8.81337 0.000883 -0.001937 -0.003743
6.83038 7.18968 6.14919 0.003556 -0.003817 0.003811
3.81954 9.22493 10.08542 0.004777 -0.000681 0.007359
18.99598 11.43507 7.30730 -0.014601 0.004561 -0.044840
18.61327 12.11863 4.47995 0.070907 -0.056633 -0.116306
20.77645 12.38811 9.51219 -0.151332 -0.023117 -0.003075
10.63201 10.09957 5.58612 0.002965 0.005866 0.001738
9.89430 11.64986 6.00640 -0.011909 -0.003642 -0.000485
10.88399 12.09525 8.93478 -0.006652 -0.006105 0.001678
10.92239 7.90761 7.80639 0.000176 -0.003612 0.000444
10.64249 8.36688 9.50122 0.000045 -0.001401 0.002859
12.09378 8.94788 8.65737 -0.000350 -0.002394 -0.000307
14.72395 11.15653 6.16858 -0.015062 0.004662 -0.002252
13.72442 9.99253 5.26499 -0.005862 0.015228 0.007798
13.79152 9.92766 7.04124 -0.010858 0.017032 -0.006273
13.10626 13.22687 7.85390 -0.007683 0.003979 0.002024
13.16064 12.94572 4.52630 -0.019550 0.005328 0.004134
6.74299 10.83266 9.51103 0.002442 -0.002660 -0.004672
6.15094 10.45131 7.17581 0.003295 -0.002085 -0.000952
4.86015 6.82510 10.31514 0.002456 -0.000853 0.005142
5.93752 8.74748 11.41983 0.003532 0.003688 0.000948
8.17156 6.51144 8.22733 -0.002026 -0.002529 -0.001964
5.79924 5.87650 8.15939 -0.001696 -0.003210 0.000717
7.62300 7.67235 5.73195 -0.003611 -0.002959 0.001816
5.97619 7.40684 5.64068 -0.004846 0.001144 -0.001772
3.81503 10.17764 10.43981 0.002433 -0.000070 -0.001423
3.14037 9.10643 9.33800 -0.001626 -0.001988 -0.002038
17.03273 7.38175 3.95271 0.003964 -0.000301 0.007031
18.67573 6.84890 4.34670 0.000802 -0.002023 -0.004038
18.28584 5.49080 7.15461 0.010524 -0.010921 0.001605
15.13158 8.23597 6.27340 0.003989 -0.022901 -0.000048
15.65904 8.01609 7.95743 -0.000445 -0.010760 -0.001433
15.19400 6.60293 6.98392 0.013419 -0.016482 0.006845
15.03136 3.68932 3.95007 0.002850 -0.002696 0.002695
15.03073 5.23453 3.06906 -0.002834 -0.000818 0.004266
14.69665 5.20868 4.81145 0.001495 -0.002875 0.001990
17.67781 3.22465 5.75198 0.006928 -0.002902 -0.003252
17.63076 4.14487 2.29303 -0.005077 0.001570 -0.008929
20.12305 9.23887 8.11112 -0.003628 0.004222 -0.009191
20.41268 9.80629 5.75111 0.000584 0.001422 -0.005877
18.36528 13.23074 9.05969 -0.005305 0.005237 -0.005573
18.70020 10.92790 9.88606 -0.000270 -0.000210 -0.004597
16.78604 12.49488 6.23573 0.003021 0.001877 -0.000318
18.78892 13.88490 6.39013 0.002615 0.000660 -0.006964
18.11803 11.35434 4.02457 0.010440 0.035668 0.014674
19.56154 12.19414 4.11328 -0.072208 -0.009586 0.029700
21.41515 11.64242 9.77460 0.038568 -0.035473 0.013327
21.28420 13.16637 9.10122 0.036910 0.050597 -0.020172
-----------------------------------------------------------------------------------
total drift: -0.018932 -0.038944 0.028242
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5238425288 eV
energy without entropy= -383.5634734818 energy(sigma->0) = -383.53705285
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.192
7 0.666 0.959 0.334 1.959
8 0.672 0.961 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 0.979 0.239 1.898
17 1.244 2.947 0.010 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 0.963 2.236 0.014 3.212
30 0.963 2.236 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 0.165
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): 298.152
User time (sec): 293.609
System time (sec): 4.543
Elapsed time (sec): 298.236
Maximum memory used (kb): 2906968.
Average memory used (kb): N/A
Minor page faults: 265631
Major page faults: 0
Voluntary context switches: 3475