iterations/neb0_image04_iter7_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 00:34:02
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 0.582 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.491 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.640 0.599 0.597- 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 0.209 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 0.360 0.410- 49 1.02 48 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 0.298- 69 1.02 70 1.02 16 1.72
30 0.693 0.619 0.634- 72 1.01 71 1.01 15 1.73
31 0.354 0.505 0.372- 1 1.10
32 0.330 0.583 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 0.458 0.499 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 0.549- 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 0.622- 27 1.02
52 0.568 0.369 0.263- 4 1.10
53 0.623 0.342 0.290- 4 1.10
54 0.609 0.275 0.477- 21 0.98
55 0.504 0.412 0.419- 5 1.10
56 0.522 0.401 0.531- 5 1.10
57 0.506 0.331 0.465- 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 0.384- 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 1.01
72 0.709 0.658 0.607- 30 1.01
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)
0.354799860 0.545437880 0.422446750
0.367392510 0.436472580 0.568886030
0.459024570 0.530111060 0.411934620
0.587175230 0.337237290 0.309436310
0.523210700 0.379341780 0.463085330
0.510328050 0.237535920 0.267907820
0.335743210 0.512439020 0.533476230
0.410002940 0.587627890 0.418234170
0.230518670 0.496024280 0.556135340
0.174825870 0.413001880 0.679453130
0.226450230 0.347293340 0.523621930
0.582406520 0.370758000 0.426443010
0.571223830 0.248170120 0.291540980
0.648770570 0.490661420 0.460075170
0.639636210 0.599362930 0.597473210
0.609356870 0.625390320 0.407990980
0.339011230 0.572668480 0.608732030
0.282789800 0.490403250 0.525546860
0.411640360 0.631962260 0.513343630
0.410337910 0.638507370 0.330459920
0.611055770 0.321697550 0.494463350
0.605017100 0.445789580 0.431415000
0.586496590 0.209492400 0.385792110
0.600916420 0.211185430 0.211626220
0.210858180 0.417325100 0.587589510
0.227675990 0.359656070 0.410007310
0.127301340 0.461316570 0.672273840
0.633247440 0.571706020 0.487144300
0.620360380 0.606317220 0.298381590
0.692631790 0.619182300 0.633746490
0.354346700 0.505012510 0.372400600
0.329867550 0.582587190 0.400432380
0.362788030 0.604850390 0.595686300
0.364065810 0.395470150 0.520391560
0.354718100 0.418407430 0.633384700
0.403111180 0.447447830 0.577169180
0.490861530 0.557627380 0.411223860
0.457636360 0.499428760 0.351026100
0.459998880 0.495962850 0.469346790
0.436882400 0.661300030 0.523612620
0.438704350 0.647270600 0.301690560
0.224725650 0.541708110 0.634147190
0.204990990 0.522615650 0.478441070
0.161942330 0.341298130 0.687578990
0.197863130 0.437343690 0.761333730
0.272377420 0.325644740 0.548542920
0.193323940 0.293916980 0.543934370
0.254106050 0.383695160 0.382101190
0.199205820 0.370368590 0.376040530
0.127123730 0.508915080 0.696026690
0.104643480 0.455382790 0.622493550
0.567751390 0.368997790 0.263478500
0.622505600 0.342371290 0.289846470
0.609473660 0.274587270 0.476956690
0.504137000 0.412256700 0.418520000
0.521927830 0.400937790 0.530503480
0.506365340 0.330524360 0.465440430
0.500990960 0.184430930 0.263253030
0.501075730 0.261696390 0.204533290
0.489899570 0.260434720 0.320641890
0.589181270 0.161155150 0.383546860
0.587728870 0.207136390 0.152916790
0.670781720 0.461871530 0.540759630
0.680484650 0.490255740 0.383450800
0.612227700 0.661524900 0.604216030
0.623379930 0.546395150 0.659357980
0.559616470 0.624541370 0.415800270
0.626325740 0.694223170 0.426274990
0.604074260 0.567563350 0.268451410
0.652135830 0.609670080 0.274179340
0.713843120 0.582052580 0.651634640
0.709435730 0.658170300 0.606655730
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)
0.35479986 0.54543788 0.42244675
0.36739251 0.43647258 0.56888603
0.45902457 0.53011106 0.41193462
0.58717523 0.33723729 0.30943631
0.52321070 0.37934178 0.46308533
0.51032805 0.23753592 0.26790782
0.33574321 0.51243902 0.53347623
0.41000294 0.58762789 0.41823417
0.23051867 0.49602428 0.55613534
0.17482587 0.41300188 0.67945313
0.22645023 0.34729334 0.52362193
0.58240652 0.37075800 0.42644301
0.57122383 0.24817012 0.29154098
0.64877057 0.49066142 0.46007517
0.63963621 0.59936293 0.59747321
0.60935687 0.62539032 0.40799098
0.33901123 0.57266848 0.60873203
0.28278980 0.49040325 0.52554686
0.41164036 0.63196226 0.51334363
0.41033791 0.63850737 0.33045992
0.61105577 0.32169755 0.49446335
0.60501710 0.44578958 0.43141500
0.58649659 0.20949240 0.38579211
0.60091642 0.21118543 0.21162622
0.21085818 0.41732510 0.58758951
0.22767599 0.35965607 0.41000731
0.12730134 0.46131657 0.67227384
0.63324744 0.57170602 0.48714430
0.62036038 0.60631722 0.29838159
0.69263179 0.61918230 0.63374649
0.35434670 0.50501251 0.37240060
0.32986755 0.58258719 0.40043238
0.36278803 0.60485039 0.59568630
0.36406581 0.39547015 0.52039156
0.35471810 0.41840743 0.63338470
0.40311118 0.44744783 0.57716918
0.49086153 0.55762738 0.41122386
0.45763636 0.49942876 0.35102610
0.45999888 0.49596285 0.46934679
0.43688240 0.66130003 0.52361262
0.43870435 0.64727060 0.30169056
0.22472565 0.54170811 0.63414719
0.20499099 0.52261565 0.47844107
0.16194233 0.34129813 0.68757899
0.19786313 0.43734369 0.76133373
0.27237742 0.32564474 0.54854292
0.19332394 0.29391698 0.54393437
0.25410605 0.38369516 0.38210119
0.19920582 0.37036859 0.37604053
0.12712373 0.50891508 0.69602669
0.10464348 0.45538279 0.62249355
0.56775139 0.36899779 0.26347850
0.62250560 0.34237129 0.28984647
0.60947366 0.27458727 0.47695669
0.50413700 0.41225670 0.41852000
0.52192783 0.40093779 0.53050348
0.50636534 0.33052436 0.46544043
0.50099096 0.18443093 0.26325303
0.50107573 0.26169639 0.20453329
0.48989957 0.26043472 0.32064189
0.58918127 0.16115515 0.38354686
0.58772887 0.20713639 0.15291679
0.67078172 0.46187153 0.54075963
0.68048465 0.49025574 0.38345080
0.61222770 0.66152490 0.60421603
0.62337993 0.54639515 0.65935798
0.55961647 0.62454137 0.41580027
0.62632574 0.69422317 0.42627499
0.60407426 0.56756335 0.26845141
0.65213583 0.60967008 0.27417934
0.71384312 0.58205258 0.65163464
0.70943573 0.65817030 0.60665573
position of ions in cartesian coordinates (Angst):
10.64399580 10.90875760 6.33670125
11.02177530 8.72945160 8.53329045
13.77073710 10.60222120 6.17901930
17.61525690 6.74474580 4.64154465
15.69632100 7.58683560 6.94627995
15.30984150 4.75071840 4.01861730
10.07229630 10.24878040 8.00214345
12.30008820 11.75255780 6.27351255
6.91556010 9.92048560 8.34203010
5.24477610 8.26003760 10.19179695
6.79350690 6.94586680 7.85432895
17.47219560 7.41516000 6.39664515
17.13671490 4.96340240 4.37311470
19.46311710 9.81322840 6.90112755
19.18908630 11.98725860 8.96209815
18.28070610 12.50780640 6.11986470
10.17033690 11.45336960 9.13098045
8.48369400 9.80806500 7.88320290
12.34921080 12.63924520 7.70015445
12.31013730 12.77014740 4.95689880
18.33167310 6.43395100 7.41695025
18.15051300 8.91579160 6.47122500
17.59489770 4.18984800 5.78688165
18.02749260 4.22370860 3.17439330
6.32574540 8.34650200 8.81384265
6.83027970 7.19312140 6.15010965
3.81904020 9.22633140 10.08410760
18.99742320 11.43412040 7.30716450
18.61081140 12.12634440 4.47572385
20.77895370 12.38364600 9.50619735
10.63040100 10.10025020 5.58600900
9.89602650 11.65174380 6.00648570
10.88364090 12.09700780 8.93529450
10.92197430 7.90940300 7.80587340
10.64154300 8.36814860 9.50077050
12.09333540 8.94895660 8.65753770
14.72584590 11.15254760 6.16835790
13.72909080 9.98857520 5.26539150
13.79996640 9.91925700 7.04020185
13.10647200 13.22600060 7.85418930
13.16113050 12.94541200 4.52535840
6.74176950 10.83416220 9.51220785
6.14972970 10.45231300 7.17661605
4.85826990 6.82596260 10.31368485
5.93589390 8.74687380 11.42000595
8.17132260 6.51289480 8.22814380
5.79971820 5.87833960 8.15901555
7.62318150 7.67390320 5.73151785
5.97617460 7.40737180 5.64060795
3.81371190 10.17830160 10.44040035
3.13930440 9.10765580 9.33740325
17.03254170 7.37995580 3.95217750
18.67516800 6.84742580 4.34769705
18.28420980 5.49174540 7.15435035
15.12411000 8.24513400 6.27780000
15.65783490 8.01875580 7.95755220
15.19096020 6.61048720 6.98160645
15.02972880 3.68861860 3.94879545
15.03227190 5.23392780 3.06799935
14.69698710 5.20869440 4.80962835
17.67543810 3.22310300 5.75320290
17.63186610 4.14272780 2.29375185
20.12345160 9.23743060 8.11139445
20.41453950 9.80511480 5.75176200
18.36683100 13.23049800 9.06324045
18.70139790 10.92790300 9.89036970
16.78849410 12.49082740 6.23700405
18.78977220 13.88446340 6.39412485
18.12222780 11.35126700 4.02677115
19.56407490 12.19340160 4.11269010
21.41529360 11.64105160 9.77451960
21.28307190 13.16340600 9.09983595
--------------------------------------------------------------------------------------------------------
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 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2378
Maximum index for augmentation-charges 4253 (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) : 0.1618953E+04 (-0.4228028E+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 = 14854.13349546
-Hartree energ DENC = -20372.17397984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75683768
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01730451
eigenvalues EBANDS = -932.59583932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.95316165 eV
energy without entropy = 1618.97046617 energy(sigma->0) = 1618.95892983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320920E+04 (-0.1241905E+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 = 14854.13349546
-Hartree energ DENC = -20372.17397984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75683768
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04831855
eigenvalues EBANDS = -2253.58165439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.03296965 eV
energy without entropy = 297.98465109 energy(sigma->0) = 298.01686346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6521402E+03 (-0.6485807E+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 = 14854.13349546
-Hartree energ DENC = -20372.17397984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75683768
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01925972
eigenvalues EBANDS = -2905.69275627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.10719106 eV
energy without entropy = -354.12645078 energy(sigma->0) = -354.11361097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7914438E+02 (-0.7880399E+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 = 14854.13349546
-Hartree energ DENC = -20372.17397984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75683768
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03028988
eigenvalues EBANDS = -2984.84816228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.25156691 eV
energy without entropy = -433.28185679 energy(sigma->0) = -433.26166354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1845510E+01 (-0.1843240E+01)
number of electron 184.0000010 magnetization
augmentation part 8.2944341 magnetization
Broyden mixing:
rms(total) = 0.42662E+01 rms(broyden)= 0.42637E+01
rms(prec ) = 0.44265E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -20372.17397984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75683768
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03048512
eigenvalues EBANDS = -2986.69386801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09707740 eV
energy without entropy = -435.12756253 energy(sigma->0) = -435.10723911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4602977E+02 (-0.1504812E+02)
number of electron 184.0000007 magnetization
augmentation part 6.3959289 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= 1.1489
1.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -20798.87896692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.10919986
PAW double counting = 10128.59894200 -9983.11442217
entropy T*S EENTRO = 0.04132547
eigenvalues EBANDS = -2534.19858927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06730998 eV
energy without entropy = -389.10863545 energy(sigma->0) = -389.08108513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3502922E+01 (-0.1233745E+01)
number of electron 184.0000006 magnetization
augmentation part 6.1023429 magnetization
Broyden mixing:
rms(total) = 0.10416E+01 rms(broyden)= 0.10414E+01
rms(prec ) = 0.10666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
1.2885 1.2885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -20938.49538847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.29993854
PAW double counting = 15034.07491176 -14889.30881235
entropy T*S EENTRO = 0.04084981
eigenvalues EBANDS = -2398.55108854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56438820 eV
energy without entropy = -385.60523801 energy(sigma->0) = -385.57800480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1442632E+01 (-0.2295021E+00)
number of electron 184.0000006 magnetization
augmentation part 6.1985530 magnetization
Broyden mixing:
rms(total) = 0.42715E+00 rms(broyden)= 0.42709E+00
rms(prec ) = 0.44560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
2.2811 1.0770 1.0770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -21009.32823828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.30000439
PAW double counting = 17267.43854999 -17122.88522814
entropy T*S EENTRO = 0.02611730
eigenvalues EBANDS = -2330.04816216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12175585 eV
energy without entropy = -384.14787315 energy(sigma->0) = -384.13046161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5608823E+00 (-0.6283280E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1683451 magnetization
Broyden mixing:
rms(total) = 0.10296E+00 rms(broyden)= 0.10285E+00
rms(prec ) = 0.12205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3699
2.2853 1.0067 1.0067 1.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -21090.22887752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.51795870
PAW double counting = 18952.01839448 -18807.77058363
entropy T*S EENTRO = 0.03235517
eigenvalues EBANDS = -2252.50532180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56087354 eV
energy without entropy = -383.59322871 energy(sigma->0) = -383.57165860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5294922E-01 (-0.1954605E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1562069 magnetization
Broyden mixing:
rms(total) = 0.91717E-01 rms(broyden)= 0.91511E-01
rms(prec ) = 0.10870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2389
2.2577 1.3551 1.0240 1.0240 0.5336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -21109.33829652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.03175841
PAW double counting = 19005.95778640 -18861.66510041
entropy T*S EENTRO = 0.03869709
eigenvalues EBANDS = -2233.90797035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50792432 eV
energy without entropy = -383.54662141 energy(sigma->0) = -383.52082335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1653214E-01 (-0.1866284E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1555833 magnetization
Broyden mixing:
rms(total) = 0.65743E-01 rms(broyden)= 0.65506E-01
rms(prec ) = 0.80237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2152
2.2247 1.5425 1.1159 1.1159 0.8987 0.3935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -21118.29432394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20797385
PAW double counting = 19004.32391520 -18859.99117893
entropy T*S EENTRO = 0.04109112
eigenvalues EBANDS = -2225.15407054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49139218 eV
energy without entropy = -383.53248330 energy(sigma->0) = -383.50508922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.2060308E-01 (-0.1949753E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1560302 magnetization
Broyden mixing:
rms(total) = 0.40471E-01 rms(broyden)= 0.40460E-01
rms(prec ) = 0.54728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3171
2.4013 2.4013 1.1283 1.1283 0.8594 0.8594 0.4419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -21131.58843276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46201751
PAW double counting = 19003.63170160 -18859.25039622
entropy T*S EENTRO = 0.04004357
eigenvalues EBANDS = -2212.14092385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47078910 eV
energy without entropy = -383.51083266 energy(sigma->0) = -383.48413695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1074070E-01 (-0.4285834E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1541250 magnetization
Broyden mixing:
rms(total) = 0.43354E-01 rms(broyden)= 0.43178E-01
rms(prec ) = 0.52211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
2.4426 2.4426 1.1305 1.1305 0.9901 0.8368 0.4868 0.4868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -21151.88633444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82680019
PAW double counting = 18988.70786971 -18844.26979893
entropy T*S EENTRO = 0.03781503
eigenvalues EBANDS = -2192.25160102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46004840 eV
energy without entropy = -383.49786343 energy(sigma->0) = -383.47265341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6072595E-03 (-0.2312377E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1515134 magnetization
Broyden mixing:
rms(total) = 0.20608E-01 rms(broyden)= 0.20490E-01
rms(prec ) = 0.29427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2680
2.9016 2.6294 1.0046 1.0046 1.0661 1.0661 0.8197 0.4602 0.4602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -21157.08567837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90827736
PAW double counting = 18980.78754328 -18836.34747793
entropy T*S EENTRO = 0.03893561
eigenvalues EBANDS = -2187.13745667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46065566 eV
energy without entropy = -383.49959127 energy(sigma->0) = -383.47363420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.4370917E-02 (-0.9302656E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1511065 magnetization
Broyden mixing:
rms(total) = 0.19070E-01 rms(broyden)= 0.18999E-01
rms(prec ) = 0.25341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2819
3.2638 2.5001 1.0906 1.0906 1.1669 1.1669 1.0139 0.6473 0.4392 0.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -21167.41664789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04492576
PAW double counting = 18957.22399384 -18812.76165262
entropy T*S EENTRO = 0.03965231
eigenvalues EBANDS = -2176.97049904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46502658 eV
energy without entropy = -383.50467889 energy(sigma->0) = -383.47824401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9778134E-02 (-0.4343318E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1495552 magnetization
Broyden mixing:
rms(total) = 0.19620E-01 rms(broyden)= 0.19513E-01
rms(prec ) = 0.24152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3225
3.6352 2.5093 1.7641 0.9476 0.9476 1.1321 1.1321 1.0384 0.5226 0.5226
0.3952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -21174.06024706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11174375
PAW double counting = 18950.15535102 -18805.69053941
entropy T*S EENTRO = 0.03797410
eigenvalues EBANDS = -2170.40428816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47480471 eV
energy without entropy = -383.51277881 energy(sigma->0) = -383.48746274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1169534E-01 (-0.3517438E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1492739 magnetization
Broyden mixing:
rms(total) = 0.18919E-01 rms(broyden)= 0.18799E-01
rms(prec ) = 0.21909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4310
4.7147 2.5520 2.2276 1.0417 1.0417 1.1345 1.0686 1.0686 0.9312 0.4974
0.4974 0.3969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -21180.89604858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16496004
PAW double counting = 18937.32509740 -18792.85956374
entropy T*S EENTRO = 0.04025741
eigenvalues EBANDS = -2163.63640363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48650006 eV
energy without entropy = -383.52675746 energy(sigma->0) = -383.49991919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9541654E-02 (-0.3232124E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1490457 magnetization
Broyden mixing:
rms(total) = 0.51494E-02 rms(broyden)= 0.50813E-02
rms(prec ) = 0.66594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
5.4663 2.5633 2.4106 1.2097 1.2097 1.1155 1.0851 1.0851 0.8098 0.8098
0.4976 0.4976 0.3972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -21186.41156448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19154700
PAW double counting = 18929.37485590 -18784.90668749
entropy T*S EENTRO = 0.03894261
eigenvalues EBANDS = -2158.15833631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49604171 eV
energy without entropy = -383.53498432 energy(sigma->0) = -383.50902258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7507338E-02 (-0.8398716E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1493692 magnetization
Broyden mixing:
rms(total) = 0.47168E-02 rms(broyden)= 0.47040E-02
rms(prec ) = 0.56493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4604
5.6371 2.5590 2.5590 1.3157 1.3157 1.0630 1.0630 1.0578 0.8660 0.8660
0.7465 0.4997 0.4997 0.3979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -21188.35175971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19157643
PAW double counting = 18932.06680537 -18787.59733562
entropy T*S EENTRO = 0.03875807
eigenvalues EBANDS = -2156.22679464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50354905 eV
energy without entropy = -383.54230712 energy(sigma->0) = -383.51646840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4606715E-02 (-0.2497030E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1492975 magnetization
Broyden mixing:
rms(total) = 0.28489E-02 rms(broyden)= 0.28445E-02
rms(prec ) = 0.36567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
6.5163 2.9452 2.4298 1.4731 1.3696 1.3696 1.1171 1.1171 0.8704 0.8704
0.8960 0.8960 0.4996 0.4996 0.3975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -21188.93094277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18713228
PAW double counting = 18937.57303010 -18793.10332317
entropy T*S EENTRO = 0.03891925
eigenvalues EBANDS = -2155.64817252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50815576 eV
energy without entropy = -383.54707501 energy(sigma->0) = -383.52112885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5514780E-02 (-0.3058855E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1493340 magnetization
Broyden mixing:
rms(total) = 0.16921E-02 rms(broyden)= 0.16893E-02
rms(prec ) = 0.21588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6161
7.0652 3.4608 2.3856 2.0402 1.2103 1.2103 1.1658 1.1658 1.1760 0.9110
0.9110 0.8796 0.8796 0.4996 0.4996 0.3975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -21189.72835716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17763709
PAW double counting = 18941.72778029 -18797.25630800
entropy T*S EENTRO = 0.03885829
eigenvalues EBANDS = -2154.84848210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51367054 eV
energy without entropy = -383.55252883 energy(sigma->0) = -383.52662330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3030997E-02 (-0.1586118E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1492419 magnetization
Broyden mixing:
rms(total) = 0.14141E-02 rms(broyden)= 0.14125E-02
rms(prec ) = 0.16972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6786
7.6298 3.9851 2.3775 2.3775 1.1671 1.1671 1.3327 1.3327 0.8972 0.8972
1.0267 1.0267 1.0296 0.8929 0.4996 0.4996 0.3975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -21190.01703767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17245696
PAW double counting = 18943.28669562 -18798.81529584
entropy T*S EENTRO = 0.03892417
eigenvalues EBANDS = -2154.55764584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51670154 eV
energy without entropy = -383.55562571 energy(sigma->0) = -383.52967626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1569857E-02 (-0.8187324E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1491099 magnetization
Broyden mixing:
rms(total) = 0.64262E-03 rms(broyden)= 0.63749E-03
rms(prec ) = 0.80478E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7142
7.8532 4.3591 2.4541 2.4541 1.4945 1.4945 1.2299 1.2299 1.1263 1.1263
1.1448 0.8837 0.8837 0.8620 0.8620 0.4996 0.4996 0.3975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -21190.12656517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16934357
PAW double counting = 18942.65724751 -18798.18592950
entropy T*S EENTRO = 0.03885250
eigenvalues EBANDS = -2154.44642136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51827140 eV
energy without entropy = -383.55712389 energy(sigma->0) = -383.53122223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6076022E-03 (-0.1947854E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1490826 magnetization
Broyden mixing:
rms(total) = 0.43807E-03 rms(broyden)= 0.43711E-03
rms(prec ) = 0.55509E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7563
8.3226 4.6974 2.6167 2.6167 1.7484 1.7484 1.1853 1.1853 1.1732 1.1732
0.8880 0.8880 0.9716 0.9716 0.8933 0.8933 0.4996 0.4996 0.3975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -21190.16224439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16873171
PAW double counting = 18942.19772381 -18797.72652338
entropy T*S EENTRO = 0.03889204
eigenvalues EBANDS = -2154.41065984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51887900 eV
energy without entropy = -383.55777104 energy(sigma->0) = -383.53184301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3580797E-03 (-0.1326208E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1490991 magnetization
Broyden mixing:
rms(total) = 0.55543E-03 rms(broyden)= 0.55296E-03
rms(prec ) = 0.63746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7757
8.4497 5.1235 2.7924 2.5329 1.7958 1.7958 1.2686 1.2686 1.2061 1.2061
1.0949 1.0949 0.8807 0.8807 1.0197 0.8537 0.8537 0.4996 0.4996 0.3975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -21190.18335678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16829421
PAW double counting = 18941.39126537 -18796.92003116
entropy T*S EENTRO = 0.03883866
eigenvalues EBANDS = -2154.38944843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51923708 eV
energy without entropy = -383.55807573 energy(sigma->0) = -383.53218330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1316960E-03 (-0.5557946E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1491070 magnetization
Broyden mixing:
rms(total) = 0.19907E-03 rms(broyden)= 0.19574E-03
rms(prec ) = 0.25150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8049
8.6980 5.3907 3.2326 2.4908 1.8569 1.8569 1.4710 1.2158 1.2158 1.2359
1.2359 1.1450 0.8840 0.8840 1.0015 1.0015 0.8451 0.8451 0.4996 0.4996
0.3975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -21190.18599182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16846674
PAW double counting = 18941.42505046 -18796.95384937
entropy T*S EENTRO = 0.03887880
eigenvalues EBANDS = -2154.38712464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51936877 eV
energy without entropy = -383.55824758 energy(sigma->0) = -383.53232837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1131476E-03 (-0.4811943E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1490932 magnetization
Broyden mixing:
rms(total) = 0.16299E-03 rms(broyden)= 0.16266E-03
rms(prec ) = 0.18652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7844
8.7632 5.6274 3.3167 2.3352 2.3352 1.1985 1.1985 1.4853 1.4853 1.1717
1.1717 1.2925 1.0687 1.0687 0.8802 0.8802 0.9118 0.8344 0.8344 0.4996
0.4996 0.3975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -21190.19234606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16858346
PAW double counting = 18941.13670903 -18796.66553859
entropy T*S EENTRO = 0.03886655
eigenvalues EBANDS = -2154.38095737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51948192 eV
energy without entropy = -383.55834847 energy(sigma->0) = -383.53243744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2007912E-04 (-0.1239711E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1490945 magnetization
Broyden mixing:
rms(total) = 0.10578E-03 rms(broyden)= 0.10562E-03
rms(prec ) = 0.12705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8287
8.7854 5.8780 3.4828 2.4721 2.4721 1.7665 1.7665 1.4155 1.4155 1.2177
1.2177 1.2100 1.2100 0.3975 0.4996 0.4996 0.8823 0.8823 1.0245 1.0245
0.8355 0.8355 0.8686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -21190.18965314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16846449
PAW double counting = 18941.17048168 -18796.69931644
entropy T*S EENTRO = 0.03887260
eigenvalues EBANDS = -2154.38355225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51950200 eV
energy without entropy = -383.55837460 energy(sigma->0) = -383.53245953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3645948E-04 (-0.2267503E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1491057 magnetization
Broyden mixing:
rms(total) = 0.15399E-03 rms(broyden)= 0.15390E-03
rms(prec ) = 0.16245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8253
8.8788 6.1980 3.9220 2.6329 2.5533 1.8862 1.8862 1.2479 1.2479 1.1872
1.1872 0.3975 0.4996 0.4996 1.1427 1.1427 0.8805 0.8805 1.0476 1.0476
0.9674 0.8429 0.8429 0.7889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -21190.18461553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16832531
PAW double counting = 18941.29588997 -18796.82470045
entropy T*S EENTRO = 0.03886895
eigenvalues EBANDS = -2154.38850776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51953846 eV
energy without entropy = -383.55840741 energy(sigma->0) = -383.53249477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5117008E-05 (-0.4916924E-07)
number of electron 184.0000006 magnetization
augmentation part 6.1491057 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.13349546
-Hartree energ DENC = -21190.18560322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16838260
PAW double counting = 18941.28388025 -18796.81270637
entropy T*S EENTRO = 0.03886846
eigenvalues EBANDS = -2154.38756635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51954358 eV
energy without entropy = -383.55841204 energy(sigma->0) = -383.53249973
--------------------------------------------------------------------------------------------------------
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 -57.6066 2 -57.5276 3 -57.9171 4 -57.7116 5 -57.6171
6 -58.0387 7 -93.1761 8 -93.4699 9 -93.2722 10 -92.9924
11 -92.9461 12 -93.2477 13 -93.6061 14 -93.3057 15 -93.0376
16 -93.1892 17 -79.4812 18 -79.9107 19 -80.4070 20 -80.1594
21 -79.5633 22 -79.9391 23 -80.5196 24 -80.2953 25 -72.1532
26 -72.3372 27 -72.4808 28 -72.1688 29 -72.6850 30 -72.3663
31 -41.7116 32 -41.6322 33 -43.5332 34 -41.3383 35 -41.2845
36 -41.3694 37 -41.7178 38 -41.7622 39 -41.6956 40 -44.7565
41 -44.5776 42 -40.0290 43 -39.9295 44 -39.9971 45 -39.9936
46 -39.9042 47 -39.9845 48 -43.0497 49 -43.0672 50 -43.1778
51 -43.1943 52 -41.8393 53 -41.7417 54 -43.6428 55 -41.4694
56 -41.4155 57 -41.4800 58 -41.8220 59 -41.8738 60 -41.8082
61 -44.8300 62 -44.7350 63 -40.0655 64 -40.0365 65 -40.1037
66 -40.0731 67 -40.1495 68 -40.1654 69 -43.3491 70 -43.3098
71 -43.1308 72 -43.1503
E-fermi : -5.3285 XC(G=0): -1.0397 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0796 2.00000
2 -24.9193 2.00000
3 -24.5156 2.00000
4 -24.4121 2.00000
5 -24.2716 2.00000
6 -24.2073 2.00000
7 -23.7430 2.00000
8 -23.6854 2.00000
9 -20.8467 2.00000
10 -20.6658 2.00000
11 -20.5495 2.00000
12 -20.4817 2.00000
13 -19.8152 2.00000
14 -19.7128 2.00000
15 -17.3387 2.00000
16 -17.2353 2.00000
17 -16.8542 2.00000
18 -16.7392 2.00000
19 -16.4455 2.00000
20 -16.3467 2.00000
21 -13.7587 2.00000
22 -13.7307 2.00000
23 -13.4753 2.00000
24 -13.3317 2.00000
25 -13.0307 2.00000
26 -12.9565 2.00000
27 -12.5513 2.00000
28 -12.4195 2.00000
29 -12.4141 2.00000
30 -12.3269 2.00000
31 -11.8361 2.00000
32 -11.7529 2.00000
33 -11.7252 2.00000
34 -11.5950 2.00000
35 -11.5424 2.00000
36 -11.4590 2.00000
37 -10.7376 2.00000
38 -10.6250 2.00000
39 -10.3290 2.00000
40 -10.2488 2.00000
41 -10.0580 2.00000
42 -9.9931 2.00000
43 -9.8912 2.00000
44 -9.8135 2.00000
45 -9.8094 2.00000
46 -9.7825 2.00000
47 -9.7178 2.00000
48 -9.6499 2.00000
49 -9.5544 2.00000
50 -9.5057 2.00000
51 -9.3803 2.00000
52 -9.3411 2.00000
53 -9.2698 2.00000
54 -9.1798 2.00000
55 -9.1666 2.00000
56 -9.1069 2.00000
57 -8.8509 2.00000
58 -8.8041 2.00000
59 -8.7650 2.00000
60 -8.7054 2.00000
61 -8.6432 2.00000
62 -8.4793 2.00000
63 -8.3304 2.00000
64 -8.2512 2.00000
65 -8.2346 2.00000
66 -8.1426 2.00000
67 -8.0377 2.00000
68 -8.0185 2.00000
69 -7.8626 2.00000
70 -7.7955 2.00000
71 -7.7488 2.00000
72 -7.5539 2.00000
73 -7.4913 2.00000
74 -7.4088 2.00000
75 -7.3277 2.00000
76 -7.2447 2.00000
77 -7.2108 2.00000
78 -7.1390 2.00000
79 -7.0784 2.00000
80 -7.0111 2.00000
81 -6.8864 2.00000
82 -6.8507 2.00000
83 -6.7293 2.00000
84 -6.6643 2.00000
85 -6.2796 2.00000
86 -6.2445 2.00000
87 -6.0511 2.00000
88 -6.0305 2.00001
89 -5.8538 2.00129
90 -5.5562 2.06834
91 -5.5133 2.03067
92 -5.4629 1.89968
93 -0.9476 -0.00000
94 -0.7272 -0.00000
95 -0.5647 -0.00000
96 -0.4613 -0.00000
97 -0.2869 -0.00000
98 -0.2754 -0.00000
99 -0.1168 -0.00000
100 -0.0437 -0.00000
101 0.0300 0.00000
102 0.1867 0.00000
103 0.2114 0.00000
104 0.2386 0.00000
105 0.2904 0.00000
106 0.3467 0.00000
107 0.4071 0.00000
108 0.4277 0.00000
109 0.4718 0.00000
110 0.4851 0.00000
111 0.5308 0.00000
112 0.5763 0.00000
113 0.6110 0.00000
114 0.6598 0.00000
115 0.7103 0.00000
116 0.7138 0.00000
117 0.7442 0.00000
118 0.7715 0.00000
119 0.8181 0.00000
120 0.8348 0.00000
121 0.8495 0.00000
122 0.8826 0.00000
123 0.9139 0.00000
124 0.9241 0.00000
125 0.9939 0.00000
126 1.0125 0.00000
127 1.0570 0.00000
128 1.0688 0.00000
129 1.0954 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 -0.000 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 8.447 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
-0.000 -0.001 8.447 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -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
7.264 -3.079 0.016 -0.193 -0.117 0.002 -0.030 -0.018
-3.079 1.331 -0.011 0.155 0.086 -0.001 0.017 0.010
0.016 -0.011 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.193 0.155 -0.006 1.600 -0.007 0.005 0.128 0.002
-0.117 0.086 0.003 -0.007 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 3061.73500 5548.25399 6244.13227 1026.83896 1063.70296 -904.03221
Hartree 5139.24011 7571.90147 8479.04018 800.35715 900.26857 -861.20781
E(xc) -724.07823 -723.59623 -724.11381 0.69504 0.40170 0.01306
Local -10182.12603-15082.14648-16727.72013 -1784.84160 -1951.03656 1777.75740
n-local -63.52970 -63.66301 -66.36874 0.27905 0.57131 1.03449
augment 10.07710 9.30042 11.92411 -2.13650 -0.59336 -0.49635
Kinetic 2734.51116 2716.50303 2758.99210 -41.45150 -13.23243 -12.99743
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4078464 -10.6840549 -11.3512769 -0.2593885 0.0821863 0.0711631
in kB -2.0308214 -1.9019723 -2.0207510 -0.0461763 0.0146308 0.0126684
external PRESSURE = -1.9845149 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.190E+02 0.332E+02 0.657E+02 -.224E+02 -.385E+02 -.688E+02 0.347E+01 0.535E+01 0.320E+01 -.121E-05 0.567E-04 0.898E-05
-.889E+02 -.244E+02 0.530E+02 0.954E+02 0.249E+02 -.556E+02 -.658E+01 -.549E+00 0.258E+01 -.758E-04 0.108E-06 0.254E-04
-.783E+02 0.420E+02 -.381E+02 0.829E+02 -.474E+02 0.402E+02 -.453E+01 0.530E+01 -.203E+01 -.374E-04 0.883E-05 -.315E-04
-.672E+02 -.731E+02 0.138E+02 0.709E+02 0.788E+02 -.167E+02 -.359E+01 -.565E+01 0.282E+01 -.397E-04 -.445E-04 -.664E-05
-----------------------------------------------------------------------------------------------
-.427E+02 0.223E+02 0.922E+02 0.242E-12 0.284E-12 -.249E-13 0.427E+02 -.223E+02 -.922E+02 0.487E-03 0.452E-03 0.157E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64400 10.90876 6.33670 0.005326 0.001722 -0.002384
11.02178 8.72945 8.53329 0.005019 0.000129 -0.000842
13.77074 10.60222 6.17902 0.008042 0.010815 -0.003083
17.61526 6.74475 4.64154 0.008100 0.012788 -0.001224
15.69632 7.58684 6.94628 0.011413 -0.013312 -0.012193
15.30984 4.75072 4.01862 0.002067 0.006623 0.002864
10.07230 10.24878 8.00214 -0.052236 -0.034957 -0.007508
12.30009 11.75256 6.27351 -0.026692 0.010651 0.001038
6.91556 9.92049 8.34203 -0.064163 -0.007236 0.018660
5.24478 8.26004 10.19180 -0.001867 0.007449 -0.013872
6.79351 6.94587 7.85433 -0.007218 0.016161 -0.003781
17.47220 7.41516 6.39665 0.005937 -0.060147 0.009498
17.13671 4.96340 4.37311 -0.004557 -0.008875 0.000864
19.46312 9.81323 6.90113 -0.010259 -0.044641 0.030550
19.18909 11.98726 8.96210 0.157512 0.054320 0.105550
18.28071 12.50781 6.11986 -0.037878 0.022330 0.156727
10.17034 11.45337 9.13098 0.016762 0.017340 0.005237
8.48369 9.80806 7.88320 0.112066 0.006202 -0.015908
12.34921 12.63925 7.70015 0.002332 0.007055 0.008569
12.31014 12.77015 4.95690 0.011778 0.026501 -0.016175
18.33167 6.43395 7.41695 0.010604 0.021081 -0.004056
18.15051 8.91579 6.47123 0.035069 0.053535 0.001876
17.59490 4.18985 5.78688 -0.000161 0.008904 -0.003109
18.02749 4.22371 3.17439 0.006913 0.011475 0.015776
6.32575 8.34650 8.81384 0.000180 -0.003109 -0.000563
6.83028 7.19312 6.15011 0.009008 -0.013017 0.004250
3.81904 9.22633 10.08411 0.008956 -0.002681 0.014352
18.99742 11.43412 7.30716 -0.037894 0.004215 -0.095876
18.61081 12.12634 4.47572 0.158597 -0.137510 -0.210475
20.77895 12.38365 9.50620 -0.310569 -0.040961 0.013037
10.63040 10.10025 5.58601 0.001654 0.000172 0.001384
9.89603 11.65174 6.00649 -0.005853 -0.000011 -0.000799
10.88364 12.09701 8.93529 -0.012056 -0.010613 0.002200
10.92197 7.90940 7.80587 -0.001412 -0.000458 0.001782
10.64154 8.36815 9.50077 0.000145 -0.000323 0.001043
12.09334 8.94896 8.65754 -0.004951 -0.000977 -0.000748
14.72585 11.15255 6.16836 -0.012153 0.010548 0.001474
13.72909 9.98858 5.26539 -0.015830 0.013915 -0.000365
13.79997 9.91926 7.04020 -0.025650 0.028104 0.000372
13.10647 13.22600 7.85419 -0.004666 0.003033 -0.001053
13.16113 12.94541 4.52536 -0.018959 -0.000222 0.010625
6.74177 10.83416 9.51221 0.002874 -0.001853 -0.006146
6.14973 10.45231 7.17662 0.002577 0.001243 -0.001179
4.85827 6.82596 10.31368 0.003372 -0.001113 0.004507
5.93589 8.74687 11.42001 0.003403 0.005384 0.004830
8.17132 6.51289 8.22814 0.003049 -0.003621 -0.002411
5.79972 5.87834 8.15902 -0.005859 -0.007273 0.002425
7.62318 7.67390 5.73152 -0.003481 -0.000720 0.001566
5.97617 7.40737 5.64061 -0.008298 0.003778 -0.003580
3.81371 10.17830 10.44040 0.001427 -0.000272 -0.003056
3.13930 9.10766 9.33740 -0.003682 -0.000860 -0.004757
17.03254 7.37996 3.95218 0.002463 -0.000789 0.000763
18.67517 6.84743 4.34770 -0.001082 0.000433 -0.000476
18.28421 5.49175 7.15435 0.003180 -0.016917 -0.004050
15.12411 8.24513 6.27780 0.023361 -0.027478 -0.010465
15.65783 8.01876 7.95755 0.004458 -0.003057 0.015112
15.19096 6.61049 6.98161 0.003766 -0.032736 0.006108
15.02973 3.68862 3.94880 0.005648 -0.003276 0.003285
15.03227 5.23393 3.06800 -0.002226 -0.002166 0.003348
14.69699 5.20869 4.80963 0.001003 -0.003567 0.004263
17.67544 3.22310 5.75320 0.007814 -0.004247 -0.003455
17.63187 4.14273 2.29375 -0.008369 0.001113 -0.017673
20.12345 9.23743 8.11139 -0.005802 0.006201 -0.015262
20.41454 9.80511 5.75176 -0.001838 0.003888 -0.011672
18.36683 13.23050 9.06324 -0.007236 -0.005128 -0.015808
18.70140 10.92790 9.89037 -0.004771 -0.000947 -0.022465
16.78849 12.49083 6.23700 0.000969 0.006994 -0.006405
18.78977 13.88446 6.39412 -0.000973 -0.008206 -0.018521
18.12223 11.35127 4.02677 0.032051 0.093122 0.046887
19.56407 12.19340 4.11269 -0.162383 -0.002289 0.068162
21.41529 11.64105 9.77452 0.096352 -0.093496 0.031659
21.28307 13.16341 9.09984 0.095774 0.121836 -0.059253
-----------------------------------------------------------------------------------
total drift: -0.006277 -0.037296 0.021622
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5195435762 eV
energy without entropy= -383.5584120409 energy(sigma->0) = -383.53249973
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 0.017 2.194
3 0.672 1.506 0.017 2.195
4 0.672 1.491 0.013 2.176
5 0.673 1.507 0.017 2.197
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.959
8 0.672 0.961 0.318 1.950
9 0.674 0.966 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 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 0.980 0.237 1.895
16 0.679 0.979 0.239 1.898
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.218
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.947 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 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.232 0.014 3.209
30 0.963 2.239 0.014 3.216
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 304.081
User time (sec): 299.278
System time (sec): 4.802
Elapsed time (sec): 304.149
Maximum memory used (kb): 2868880.
Average memory used (kb): N/A
Minor page faults: 238709
Major page faults: 0
Voluntary context switches: 4069