iterations/neb0_image04_iter23_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 01:59:43
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 0.230 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.583 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.491 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.640 0.600 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.339 0.573 0.609- 33 0.98 7 1.65
18 0.283 0.490 0.525- 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 1.74 16 1.75 15 1.76
29 0.621 0.606 0.299- 70 1.01 69 1.02 16 1.72
30 0.692 0.619 0.634- 71 1.02 72 1.02 15 1.72
31 0.354 0.505 0.372- 1 1.10
32 0.330 0.582 0.400- 1 1.10
33 0.363 0.605 0.596- 17 0.98
34 0.364 0.395 0.520- 2 1.10
35 0.355 0.418 0.633- 2 1.10
36 0.403 0.447 0.577- 2 1.10
37 0.491 0.558 0.411- 3 1.10
38 0.457 0.500 0.351- 3 1.10
39 0.460 0.496 0.469- 3 1.10
40 0.437 0.661 0.524- 19 0.97
41 0.439 0.647 0.302- 20 0.97
42 0.225 0.542 0.634- 9 1.49
43 0.205 0.523 0.478- 9 1.49
44 0.162 0.341 0.688- 10 1.49
45 0.198 0.437 0.761- 10 1.49
46 0.272 0.326 0.548- 11 1.49
47 0.193 0.294 0.544- 11 1.49
48 0.254 0.384 0.382- 26 1.02
49 0.199 0.370 0.376- 26 1.02
50 0.127 0.509 0.696- 27 1.02
51 0.105 0.455 0.623- 27 1.02
52 0.568 0.369 0.263- 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 0.661 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 1.01
71 0.714 0.582 0.652- 30 1.02
72 0.710 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)
0.354799100 0.545404390 0.422458590
0.367415800 0.436397620 0.568902140
0.458924430 0.530409460 0.411819200
0.587200980 0.337328710 0.309412020
0.523343710 0.378962260 0.463196390
0.510320110 0.237604360 0.267975250
0.335735280 0.512297080 0.533485300
0.409891660 0.587857840 0.418172250
0.230493540 0.495903390 0.556114680
0.174854560 0.412969580 0.679471920
0.226443190 0.347214110 0.523581080
0.582534060 0.370612220 0.426488690
0.571205760 0.248260980 0.291547990
0.648728580 0.490635310 0.460119110
0.639733270 0.599505330 0.597589710
0.609274810 0.625403420 0.408238260
0.339066800 0.572568200 0.608753230
0.282865880 0.490241070 0.525494320
0.411631970 0.631984100 0.513475890
0.410277640 0.638825690 0.330411870
0.611246690 0.321687930 0.494468790
0.604998530 0.445841360 0.431389880
0.586483740 0.209559940 0.385771200
0.600898130 0.211383620 0.211581300
0.210860260 0.417230590 0.587568290
0.227688930 0.359471960 0.409936790
0.127316010 0.461248670 0.672376230
0.633182460 0.571724540 0.487124930
0.620514140 0.605860170 0.298619410
0.692463620 0.619396850 0.634203480
0.354394470 0.504975590 0.372414250
0.329831730 0.582493580 0.400428520
0.362795650 0.604764410 0.595657270
0.364076830 0.395392480 0.520434520
0.354748830 0.418343800 0.633409090
0.403122990 0.447395630 0.577158190
0.490790650 0.557799930 0.411263810
0.457475220 0.499631220 0.351029300
0.459713940 0.496419480 0.469382840
0.436876330 0.661336650 0.523585850
0.438689770 0.647276690 0.301765040
0.224768300 0.541637430 0.634062410
0.205033680 0.522575770 0.478387990
0.162007500 0.341263850 0.687667110
0.197917820 0.437376730 0.761338660
0.272384660 0.325577080 0.548486450
0.193303200 0.293822410 0.543965290
0.254098600 0.383621780 0.382131180
0.199203720 0.370346930 0.376044650
0.127167030 0.508881780 0.695986470
0.104675880 0.455323270 0.622524600
0.567753050 0.369081610 0.263488760
0.622518910 0.342446750 0.289800280
0.609513710 0.274554160 0.476955080
0.504414220 0.411773850 0.418248960
0.521966190 0.400831800 0.530495440
0.506440710 0.330144680 0.465567110
0.501043860 0.184473610 0.263335590
0.501025590 0.261718200 0.204600970
0.489891910 0.260426530 0.320758840
0.589260150 0.161219130 0.383472490
0.587692810 0.207238380 0.152851710
0.670765350 0.461959210 0.540726440
0.680423520 0.490322400 0.383388720
0.612179510 0.661489240 0.603958910
0.623343040 0.546436980 0.658963960
0.559508060 0.624753510 0.415688800
0.626303730 0.694277940 0.425975330
0.603969760 0.567788440 0.268341360
0.651969100 0.609700710 0.274252850
0.713871870 0.582043510 0.651666810
0.709506490 0.658398480 0.606676180
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)
0.35479910 0.54540439 0.42245859
0.36741580 0.43639762 0.56890214
0.45892443 0.53040946 0.41181920
0.58720098 0.33732871 0.30941202
0.52334371 0.37896226 0.46319639
0.51032011 0.23760436 0.26797525
0.33573528 0.51229708 0.53348530
0.40989166 0.58785784 0.41817225
0.23049354 0.49590339 0.55611468
0.17485456 0.41296958 0.67947192
0.22644319 0.34721411 0.52358108
0.58253406 0.37061222 0.42648869
0.57120576 0.24826098 0.29154799
0.64872858 0.49063531 0.46011911
0.63973327 0.59950533 0.59758971
0.60927481 0.62540342 0.40823826
0.33906680 0.57256820 0.60875323
0.28286588 0.49024107 0.52549432
0.41163197 0.63198410 0.51347589
0.41027764 0.63882569 0.33041187
0.61124669 0.32168793 0.49446879
0.60499853 0.44584136 0.43138988
0.58648374 0.20955994 0.38577120
0.60089813 0.21138362 0.21158130
0.21086026 0.41723059 0.58756829
0.22768893 0.35947196 0.40993679
0.12731601 0.46124867 0.67237623
0.63318246 0.57172454 0.48712493
0.62051414 0.60586017 0.29861941
0.69246362 0.61939685 0.63420348
0.35439447 0.50497559 0.37241425
0.32983173 0.58249358 0.40042852
0.36279565 0.60476441 0.59565727
0.36407683 0.39539248 0.52043452
0.35474883 0.41834380 0.63340909
0.40312299 0.44739563 0.57715819
0.49079065 0.55779993 0.41126381
0.45747522 0.49963122 0.35102930
0.45971394 0.49641948 0.46938284
0.43687633 0.66133665 0.52358585
0.43868977 0.64727669 0.30176504
0.22476830 0.54163743 0.63406241
0.20503368 0.52257577 0.47838799
0.16200750 0.34126385 0.68766711
0.19791782 0.43737673 0.76133866
0.27238466 0.32557708 0.54848645
0.19330320 0.29382241 0.54396529
0.25409860 0.38362178 0.38213118
0.19920372 0.37034693 0.37604465
0.12716703 0.50888178 0.69598647
0.10467588 0.45532327 0.62252460
0.56775305 0.36908161 0.26348876
0.62251891 0.34244675 0.28980028
0.60951371 0.27455416 0.47695508
0.50441422 0.41177385 0.41824896
0.52196619 0.40083180 0.53049544
0.50644071 0.33014468 0.46556711
0.50104386 0.18447361 0.26333559
0.50102559 0.26171820 0.20460097
0.48989191 0.26042653 0.32075884
0.58926015 0.16121913 0.38347249
0.58769281 0.20723838 0.15285171
0.67076535 0.46195921 0.54072644
0.68042352 0.49032240 0.38338872
0.61217951 0.66148924 0.60395891
0.62334304 0.54643698 0.65896396
0.55950806 0.62475351 0.41568880
0.62630373 0.69427794 0.42597533
0.60396976 0.56778844 0.26834136
0.65196910 0.60970071 0.27425285
0.71387187 0.58204351 0.65166681
0.70950649 0.65839848 0.60667618
position of ions in cartesian coordinates (Angst):
10.64397300 10.90808780 6.33687885
11.02247400 8.72795240 8.53353210
13.76773290 10.60818920 6.17728800
17.61602940 6.74657420 4.64118030
15.70031130 7.57924520 6.94794585
15.30960330 4.75208720 4.01962875
10.07205840 10.24594160 8.00227950
12.29674980 11.75715680 6.27258375
6.91480620 9.91806780 8.34172020
5.24563680 8.25939160 10.19207880
6.79329570 6.94428220 7.85371620
17.47602180 7.41224440 6.39733035
17.13617280 4.96521960 4.37321985
19.46185740 9.81270620 6.90178665
19.19199810 11.99010660 8.96384565
18.27824430 12.50806840 6.12357390
10.17200400 11.45136400 9.13129845
8.48597640 9.80482140 7.88241480
12.34895910 12.63968200 7.70213835
12.30832920 12.77651380 4.95617805
18.33740070 6.43375860 7.41703185
18.14995590 8.91682720 6.47084820
17.59451220 4.19119880 5.78656800
18.02694390 4.22767240 3.17371950
6.32580780 8.34461180 8.81352435
6.83066790 7.18943920 6.14905185
3.81948030 9.22497340 10.08564345
18.99547380 11.43449080 7.30687395
18.61542420 12.11720340 4.47929115
20.77390860 12.38793700 9.51305220
10.63183410 10.09951180 5.58621375
9.89495190 11.64987160 6.00642780
10.88386950 12.09528820 8.93485905
10.92230490 7.90784960 7.80651780
10.64246490 8.36687600 9.50113635
12.09368970 8.94791260 8.65737285
14.72371950 11.15599860 6.16895715
13.72425660 9.99262440 5.26543950
13.79141820 9.92838960 7.04074260
13.10628990 13.22673300 7.85378775
13.16069310 12.94553380 4.52647560
6.74304900 10.83274860 9.51093615
6.15101040 10.45151540 7.17581985
4.86022500 6.82527700 10.31500665
5.93753460 8.74753460 11.42007990
8.17153980 6.51154160 8.22729675
5.79909600 5.87644820 8.15947935
7.62295800 7.67243560 5.73196770
5.97611160 7.40693860 5.64066975
3.81501090 10.17763560 10.43979705
3.14027640 9.10646540 9.33786900
17.03259150 7.38163220 3.95233140
18.67556730 6.84893500 4.34700420
18.28541130 5.49108320 7.15432620
15.13242660 8.23547700 6.27373440
15.65898570 8.01663600 7.95743160
15.19322130 6.60289360 6.98350665
15.03131580 3.68947220 3.95003385
15.03076770 5.23436400 3.06901455
14.69675730 5.20853060 4.81138260
17.67780450 3.22438260 5.75208735
17.63078430 4.14476760 2.29277565
20.12296050 9.23918420 8.11089660
20.41270560 9.80644800 5.75083080
18.36538530 13.22978480 9.05938365
18.70029120 10.92873960 9.88445940
16.78524180 12.49507020 6.23533200
18.78911190 13.88555880 6.38962995
18.11909280 11.35576880 4.02512040
19.55907300 12.19401420 4.11379275
21.41615610 11.64087020 9.77500215
21.28519470 13.16796960 9.10014270
--------------------------------------------------------------------------------------------------------
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 1508448. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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 2380
Maximum index for augmentation-charges 4251 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1618918E+04 (-0.4228075E+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 = 14853.03240144
-Hartree energ DENC = -20371.05329736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75939266
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01890071
eigenvalues EBANDS = -932.65109469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.91845352 eV
energy without entropy = 1618.93735423 energy(sigma->0) = 1618.92475376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320909E+04 (-0.1242010E+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 = 14853.03240144
-Hartree energ DENC = -20371.05329736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75939266
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04686458
eigenvalues EBANDS = -2253.62583167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.00948184 eV
energy without entropy = 297.96261726 energy(sigma->0) = 297.99386032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6521217E+03 (-0.6485261E+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 = 14853.03240144
-Hartree energ DENC = -20371.05329736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75939266
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01945908
eigenvalues EBANDS = -2905.72015810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.11225010 eV
energy without entropy = -354.13170918 energy(sigma->0) = -354.11873646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7914810E+02 (-0.7880688E+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 = 14853.03240144
-Hartree energ DENC = -20371.05329736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75939266
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03026146
eigenvalues EBANDS = -2984.87905795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26034757 eV
energy without entropy = -433.29060903 energy(sigma->0) = -433.27043472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1843800E+01 (-0.1841564E+01)
number of electron 184.0000002 magnetization
augmentation part 8.2935728 magnetization
Broyden mixing:
rms(total) = 0.42662E+01 rms(broyden)= 0.42636E+01
rms(prec ) = 0.44264E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -20371.05329736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75939266
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03045561
eigenvalues EBANDS = -2986.72305198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10414744 eV
energy without entropy = -435.13460305 energy(sigma->0) = -435.11429931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4603994E+02 (-0.1504873E+02)
number of electron 183.9999998 magnetization
augmentation part 6.3963068 magnetization
Broyden mixing:
rms(total) = 0.20846E+01 rms(broyden)= 0.20838E+01
rms(prec ) = 0.21224E+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 = 14853.03240144
-Hartree energ DENC = -20797.82298951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11118428
PAW double counting = 10128.83832939 -9983.35322986
entropy T*S EENTRO = 0.04421809
eigenvalues EBANDS = -2534.15583075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06421132 eV
energy without entropy = -389.10842941 energy(sigma->0) = -389.07895068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3494154E+01 (-0.1256218E+01)
number of electron 183.9999997 magnetization
augmentation part 6.1005311 magnetization
Broyden mixing:
rms(total) = 0.10425E+01 rms(broyden)= 0.10422E+01
rms(prec ) = 0.10676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2873 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -20937.86476623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31502228
PAW double counting = 15038.11856722 -14893.35255289
entropy T*S EENTRO = 0.04677939
eigenvalues EBANDS = -2398.10721436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57005755 eV
energy without entropy = -385.61683694 energy(sigma->0) = -385.58565068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1426685E+01 (-0.2690973E+00)
number of electron 183.9999997 magnetization
augmentation part 6.1983687 magnetization
Broyden mixing:
rms(total) = 0.43212E+00 rms(broyden)= 0.43205E+00
rms(prec ) = 0.45068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4655
2.2539 1.0714 1.0714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21007.98988861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.28068020
PAW double counting = 17257.89662781 -17113.34003302
entropy T*S EENTRO = 0.02297880
eigenvalues EBANDS = -2330.28784432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14337212 eV
energy without entropy = -384.16635092 energy(sigma->0) = -384.15103172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5756357E+00 (-0.6786387E-01)
number of electron 183.9999997 magnetization
augmentation part 6.1688714 magnetization
Broyden mixing:
rms(total) = 0.11141E+00 rms(broyden)= 0.11124E+00
rms(prec ) = 0.13183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3508
2.2971 1.1424 0.9819 0.9819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21087.83894910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.43308330
PAW double counting = 18920.45097317 -18776.19610636
entropy T*S EENTRO = 0.03660013
eigenvalues EBANDS = -2253.72744463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56773647 eV
energy without entropy = -383.60433660 energy(sigma->0) = -383.57993651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4575283E-01 (-0.4251900E-01)
number of electron 183.9999998 magnetization
augmentation part 6.1581884 magnetization
Broyden mixing:
rms(total) = 0.78022E-01 rms(broyden)= 0.77890E-01
rms(prec ) = 0.93854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
2.2437 1.3761 1.0244 1.0244 0.6496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21106.95194861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00726880
PAW double counting = 19015.72770468 -18871.44055558
entropy T*S EENTRO = 0.02874195
eigenvalues EBANDS = -2235.16730192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52198364 eV
energy without entropy = -383.55072559 energy(sigma->0) = -383.53156429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2532876E-01 (-0.2977949E-02)
number of electron 183.9999998 magnetization
augmentation part 6.1558480 magnetization
Broyden mixing:
rms(total) = 0.61497E-01 rms(broyden)= 0.61463E-01
rms(prec ) = 0.76096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3245
2.2278 1.6311 0.9097 0.9097 1.1344 1.1344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21119.01723628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23776926
PAW double counting = 19002.20241536 -18857.86349761
entropy T*S EENTRO = 0.03847419
eigenvalues EBANDS = -2223.36868684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49665488 eV
energy without entropy = -383.53512908 energy(sigma->0) = -383.50947961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.2296328E-01 (-0.7697602E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1536953 magnetization
Broyden mixing:
rms(total) = 0.66449E-01 rms(broyden)= 0.66273E-01
rms(prec ) = 0.77202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
2.1475 2.1475 1.2154 1.2154 1.0381 0.6286 0.6286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21138.14589024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62266812
PAW double counting = 19007.95227801 -18863.56081628
entropy T*S EENTRO = 0.04030864
eigenvalues EBANDS = -2204.65634689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47369160 eV
energy without entropy = -383.51400024 energy(sigma->0) = -383.48712782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.8281997E-02 (-0.5343891E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1529234 magnetization
Broyden mixing:
rms(total) = 0.33613E-01 rms(broyden)= 0.33429E-01
rms(prec ) = 0.42935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
2.5454 2.5454 1.1049 1.1049 0.9177 0.9177 0.5780 0.5780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21148.47411523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79430031
PAW double counting = 18997.42893364 -18853.00616334
entropy T*S EENTRO = 0.04136840
eigenvalues EBANDS = -2194.52384043
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46540960 eV
energy without entropy = -383.50677801 energy(sigma->0) = -383.47919907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1415070E-02 (-0.4724444E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1519431 magnetization
Broyden mixing:
rms(total) = 0.45692E-01 rms(broyden)= 0.45592E-01
rms(prec ) = 0.52592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
2.6197 2.6197 1.1149 1.1149 0.9668 0.9668 0.7648 0.7648 0.3588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21157.75014168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93217941
PAW double counting = 18977.01696701 -18832.57002249
entropy T*S EENTRO = 0.04040434
eigenvalues EBANDS = -2185.41031830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46682467 eV
energy without entropy = -383.50722902 energy(sigma->0) = -383.48029279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2821025E-02 (-0.1708312E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1494478 magnetization
Broyden mixing:
rms(total) = 0.29250E-01 rms(broyden)= 0.29209E-01
rms(prec ) = 0.35307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2513
3.0584 2.5746 1.0362 1.0362 1.1020 1.1020 0.9630 0.6167 0.6167 0.4074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21164.06546126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01360875
PAW double counting = 18966.47993502 -18822.02760926
entropy T*S EENTRO = 0.04032797
eigenvalues EBANDS = -2179.18455395
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46964570 eV
energy without entropy = -383.50997367 energy(sigma->0) = -383.48308836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6202228E-02 (-0.7351905E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1500838 magnetization
Broyden mixing:
rms(total) = 0.23396E-01 rms(broyden)= 0.23194E-01
rms(prec ) = 0.28565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2656
3.3658 2.5005 1.3516 1.3516 0.8867 0.8867 1.0093 1.0093 0.7406 0.4547
0.3645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21170.58153077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08147092
PAW double counting = 18949.36359213 -18804.89763133
entropy T*S EENTRO = 0.04232866
eigenvalues EBANDS = -2172.75818457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47584793 eV
energy without entropy = -383.51817659 energy(sigma->0) = -383.48995748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9347024E-02 (-0.3261414E-03)
number of electron 183.9999998 magnetization
augmentation part 6.1494404 magnetization
Broyden mixing:
rms(total) = 0.16033E-01 rms(broyden)= 0.16011E-01
rms(prec ) = 0.19383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3010
3.6679 2.5499 1.4801 1.4801 0.9382 0.9382 1.0647 1.0647 0.9191 0.6467
0.5046 0.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21176.40846332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13256934
PAW double counting = 18945.09279457 -18800.62610860
entropy T*S EENTRO = 0.04162392
eigenvalues EBANDS = -2166.99171790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48519495 eV
energy without entropy = -383.52681887 energy(sigma->0) = -383.49906959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8924059E-02 (-0.2642428E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1486620 magnetization
Broyden mixing:
rms(total) = 0.71474E-02 rms(broyden)= 0.71000E-02
rms(prec ) = 0.97762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4130
4.7794 2.5027 1.8592 1.6361 1.2004 1.2004 0.9043 0.9043 1.0450 0.7983
0.6770 0.5030 0.3591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21181.13236683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16346060
PAW double counting = 18939.09430762 -18794.62602592
entropy T*S EENTRO = 0.04121461
eigenvalues EBANDS = -2162.30881612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49411901 eV
energy without entropy = -383.53533362 energy(sigma->0) = -383.50785721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1173033E-01 (-0.1651892E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1487526 magnetization
Broyden mixing:
rms(total) = 0.59718E-02 rms(broyden)= 0.59535E-02
rms(prec ) = 0.73071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
5.5513 2.5494 2.5494 1.2983 1.2983 0.8940 0.8940 1.0961 1.0961 0.8587
0.8413 0.7327 0.4968 0.3582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21186.63160893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18959095
PAW double counting = 18937.28835192 -18792.81771847
entropy T*S EENTRO = 0.04109892
eigenvalues EBANDS = -2156.84967076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50584934 eV
energy without entropy = -383.54694826 energy(sigma->0) = -383.51954898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.5092481E-02 (-0.5155070E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1488062 magnetization
Broyden mixing:
rms(total) = 0.43687E-02 rms(broyden)= 0.43656E-02
rms(prec ) = 0.51707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4550
5.8076 2.5709 2.5709 1.4312 1.4312 0.9181 0.9181 1.0741 1.0741 1.0364
0.7622 0.7622 0.6100 0.4998 0.3583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21188.22987070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19457538
PAW double counting = 18939.35394070 -18794.88384809
entropy T*S EENTRO = 0.04119416
eigenvalues EBANDS = -2155.26104031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51094182 eV
energy without entropy = -383.55213599 energy(sigma->0) = -383.52467321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3889802E-02 (-0.1477045E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1487590 magnetization
Broyden mixing:
rms(total) = 0.22838E-02 rms(broyden)= 0.22772E-02
rms(prec ) = 0.29624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
6.5714 3.1284 2.4393 1.8109 1.8109 0.8991 0.8991 1.1461 0.9944 0.9944
0.9894 0.9894 0.7098 0.7098 0.4982 0.3583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21188.73854369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18941662
PAW double counting = 18941.50748056 -18797.03652947
entropy T*S EENTRO = 0.04127098
eigenvalues EBANDS = -2154.75203366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51483162 eV
energy without entropy = -383.55610260 energy(sigma->0) = -383.52858862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4903608E-02 (-0.2803718E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1487442 magnetization
Broyden mixing:
rms(total) = 0.20927E-02 rms(broyden)= 0.20861E-02
rms(prec ) = 0.24395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5863
7.2254 3.2904 2.1238 2.1238 1.3993 1.3993 0.9044 0.9044 1.1356 1.1356
1.0505 1.0505 0.9690 0.6992 0.6992 0.4977 0.3583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21189.38197753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18009669
PAW double counting = 18943.99706468 -18799.52551637
entropy T*S EENTRO = 0.04143279
eigenvalues EBANDS = -2154.10494252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51973523 eV
energy without entropy = -383.56116803 energy(sigma->0) = -383.53354616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1656660E-02 (-0.7111973E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1487077 magnetization
Broyden mixing:
rms(total) = 0.16343E-02 rms(broyden)= 0.16337E-02
rms(prec ) = 0.18726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6427
7.6207 3.8531 2.3337 2.3337 1.5899 1.5899 1.1318 1.1318 1.0684 1.0684
0.8956 0.8956 0.9016 0.9016 0.6984 0.6984 0.4979 0.3583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21189.57725765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17674263
PAW double counting = 18943.24998582 -18798.77802098
entropy T*S EENTRO = 0.04146849
eigenvalues EBANDS = -2153.90841725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52139189 eV
energy without entropy = -383.56286039 energy(sigma->0) = -383.53521472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1219989E-02 (-0.6407568E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1486283 magnetization
Broyden mixing:
rms(total) = 0.73747E-03 rms(broyden)= 0.73264E-03
rms(prec ) = 0.89105E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6683
7.8833 4.2300 2.3671 2.3671 1.6974 1.6974 1.2071 1.2071 0.9003 0.9003
1.0502 1.0502 1.0857 0.8998 0.8998 0.6992 0.6992 0.4979 0.3583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21189.66939475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17451247
PAW double counting = 18944.05479772 -18799.58333106
entropy T*S EENTRO = 0.04145035
eigenvalues EBANDS = -2153.81475365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52261188 eV
energy without entropy = -383.56406224 energy(sigma->0) = -383.53642867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5631192E-03 (-0.2232771E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1485996 magnetization
Broyden mixing:
rms(total) = 0.98298E-03 rms(broyden)= 0.97899E-03
rms(prec ) = 0.11088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7056
8.3353 4.6490 2.5254 2.5254 1.6728 1.6728 1.3187 1.3187 0.8986 0.8986
1.0797 1.0797 1.1538 0.9111 0.9111 0.9301 0.6880 0.6880 0.4978 0.3583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21189.71469855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17427671
PAW double counting = 18944.03079742 -18799.55942490
entropy T*S EENTRO = 0.04142120
eigenvalues EBANDS = -2153.76965392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52317500 eV
energy without entropy = -383.56459620 energy(sigma->0) = -383.53698207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3328818E-03 (-0.1375871E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1486217 magnetization
Broyden mixing:
rms(total) = 0.33348E-03 rms(broyden)= 0.32974E-03
rms(prec ) = 0.39359E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7447
8.5431 5.2099 2.9347 2.5294 1.6012 1.6012 1.7239 1.3078 0.8990 0.8990
1.0989 1.0989 1.1128 1.1128 0.9665 0.8846 0.8846 0.6870 0.6870 0.4978
0.3583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21189.72303815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17356687
PAW double counting = 18943.61615108 -18799.14462943
entropy T*S EENTRO = 0.04147990
eigenvalues EBANDS = -2153.76114519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52350788 eV
energy without entropy = -383.56498778 energy(sigma->0) = -383.53733452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1665414E-03 (-0.1018880E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1486297 magnetization
Broyden mixing:
rms(total) = 0.30653E-03 rms(broyden)= 0.30469E-03
rms(prec ) = 0.35071E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7335
8.6358 5.3508 3.0073 2.5135 1.6308 1.6308 1.4754 1.4754 1.4172 0.8983
0.8983 1.0864 1.0864 1.1167 1.1167 0.8735 0.8735 0.3583 0.4978 0.8132
0.6902 0.6902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21189.72335754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17342162
PAW double counting = 18943.28099686 -18798.80942238
entropy T*S EENTRO = 0.04150882
eigenvalues EBANDS = -2153.76092884
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52367443 eV
energy without entropy = -383.56518325 energy(sigma->0) = -383.53751070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5534960E-04 (-0.1738284E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1486170 magnetization
Broyden mixing:
rms(total) = 0.25120E-03 rms(broyden)= 0.25102E-03
rms(prec ) = 0.28058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7721
8.7104 5.7562 3.3584 2.4481 2.3600 1.4985 1.4985 1.5585 1.5585 0.8988
0.8988 1.0768 1.0768 1.0853 1.0853 0.9742 0.9742 0.8548 0.8548 0.6876
0.6876 0.4978 0.3583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21189.72830904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17351241
PAW double counting = 18943.27571147 -18798.80417161
entropy T*S EENTRO = 0.04151082
eigenvalues EBANDS = -2153.75609086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52372977 eV
energy without entropy = -383.56524060 energy(sigma->0) = -383.53756672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5622465E-04 (-0.2045677E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1486105 magnetization
Broyden mixing:
rms(total) = 0.10610E-03 rms(broyden)= 0.10559E-03
rms(prec ) = 0.12189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7804
8.8699 5.9751 3.5843 2.5111 2.5111 1.5292 1.5292 1.5201 1.5201 0.8982
0.8982 1.1140 1.1140 1.2400 0.3583 1.0474 1.0474 0.4978 0.8705 0.8705
0.9234 0.9234 0.6879 0.6879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21189.73597072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17364399
PAW double counting = 18943.21744923 -18798.74596033
entropy T*S EENTRO = 0.04151652
eigenvalues EBANDS = -2153.74857172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52378600 eV
energy without entropy = -383.56530252 energy(sigma->0) = -383.53762484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1483295E-04 (-0.7766476E-07)
number of electron 183.9999997 magnetization
augmentation part 6.1486114 magnetization
Broyden mixing:
rms(total) = 0.11364E-03 rms(broyden)= 0.11287E-03
rms(prec ) = 0.13014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7835
8.8889 6.1905 3.8047 2.5405 2.5405 1.8614 1.4668 1.4668 1.3406 1.3406
1.2636 0.8986 0.8986 1.0864 1.0864 1.0818 1.0818 0.3583 0.4978 0.9017
0.9017 0.8564 0.8564 0.6885 0.6885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21189.73748944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17358817
PAW double counting = 18943.20327538 -18798.73179825
entropy T*S EENTRO = 0.04151512
eigenvalues EBANDS = -2153.74699885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52380083 eV
energy without entropy = -383.56531595 energy(sigma->0) = -383.53763921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1135129E-04 (-0.3813291E-07)
number of electron 183.9999997 magnetization
augmentation part 6.1486122 magnetization
Broyden mixing:
rms(total) = 0.53205E-04 rms(broyden)= 0.53084E-04
rms(prec ) = 0.61851E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8341
8.9765 6.6610 4.4530 2.8659 2.4506 1.9759 1.5052 1.5052 1.5613 1.5613
0.8985 0.8985 1.1038 1.1038 1.1282 1.1282 1.1496 1.1496 0.3583 0.4978
0.8550 0.8550 0.8335 0.8335 0.6882 0.6882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21189.73730345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17358535
PAW double counting = 18943.24987262 -18798.77838186
entropy T*S EENTRO = 0.04152291
eigenvalues EBANDS = -2153.74721478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52381218 eV
energy without entropy = -383.56533510 energy(sigma->0) = -383.53765315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7205268E-05 (-0.2647244E-07)
number of electron 183.9999997 magnetization
augmentation part 6.1486122 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14853.03240144
-Hartree energ DENC = -21189.73782338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17356166
PAW double counting = 18943.24800408 -18798.77650328
entropy T*S EENTRO = 0.04152969
eigenvalues EBANDS = -2153.74669519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52381939 eV
energy without entropy = -383.56534908 energy(sigma->0) = -383.53766262
--------------------------------------------------------------------------------------------------------
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 -57.6054 2 -57.5259 3 -57.8998 4 -57.7009 5 -57.6062
6 -58.0341 7 -93.1737 8 -93.4617 9 -93.2984 10 -93.0155
11 -92.9678 12 -93.2348 13 -93.5993 14 -93.2782 15 -93.0250
16 -93.1520 17 -79.4744 18 -79.9203 19 -80.3995 20 -80.1522
21 -79.5613 22 -79.9179 23 -80.5170 24 -80.2898 25 -72.1841
26 -72.3604 27 -72.5065 28 -72.1349 29 -72.5976 30 -72.4137
31 -41.7108 32 -41.6326 33 -43.5339 34 -41.3398 35 -41.2859
36 -41.3696 37 -41.7059 38 -41.7506 39 -41.6838 40 -44.7506
41 -44.5786 42 -40.0542 43 -39.9553 44 -40.0176 45 -40.0112
46 -39.9200 47 -40.0002 48 -43.0697 49 -43.0822 50 -43.2018
51 -43.2129 52 -41.8301 53 -41.7333 54 -43.6337 55 -41.4556
56 -41.3983 57 -41.4643 58 -41.8182 59 -41.8703 60 -41.8049
61 -44.8237 62 -44.7221 63 -40.0585 64 -39.9965 65 -40.0961
66 -40.0653 67 -40.1256 68 -40.1329 69 -43.3205 70 -43.3148
71 -43.1125 72 -43.1206
E-fermi : -5.3557 XC(G=0): -1.0392 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0743 2.00000
2 -24.9126 2.00000
3 -24.5085 2.00000
4 -24.4087 2.00000
5 -24.2595 2.00000
6 -24.2090 2.00000
7 -23.7330 2.00000
8 -23.6848 2.00000
9 -20.8004 2.00000
10 -20.6910 2.00000
11 -20.5529 2.00000
12 -20.5046 2.00000
13 -19.7834 2.00000
14 -19.7429 2.00000
15 -17.3326 2.00000
16 -17.2293 2.00000
17 -16.8451 2.00000
18 -16.7334 2.00000
19 -16.4343 2.00000
20 -16.3451 2.00000
21 -13.7415 2.00000
22 -13.7347 2.00000
23 -13.4614 2.00000
24 -13.3270 2.00000
25 -13.0056 2.00000
26 -12.9788 2.00000
27 -12.5466 2.00000
28 -12.4089 2.00000
29 -12.4046 2.00000
30 -12.3377 2.00000
31 -11.8203 2.00000
32 -11.7631 2.00000
33 -11.7125 2.00000
34 -11.6139 2.00000
35 -11.5217 2.00000
36 -11.4753 2.00000
37 -10.7148 2.00000
38 -10.6410 2.00000
39 -10.3202 2.00000
40 -10.2396 2.00000
41 -10.0480 2.00000
42 -9.9869 2.00000
43 -9.8854 2.00000
44 -9.8231 2.00000
45 -9.8027 2.00000
46 -9.7918 2.00000
47 -9.7142 2.00000
48 -9.6371 2.00000
49 -9.5355 2.00000
50 -9.4972 2.00000
51 -9.3830 2.00000
52 -9.3423 2.00000
53 -9.2616 2.00000
54 -9.1818 2.00000
55 -9.1637 2.00000
56 -9.1101 2.00000
57 -8.8449 2.00000
58 -8.8130 2.00000
59 -8.7517 2.00000
60 -8.6972 2.00000
61 -8.6350 2.00000
62 -8.4887 2.00000
63 -8.3140 2.00000
64 -8.2617 2.00000
65 -8.2197 2.00000
66 -8.1489 2.00000
67 -8.0304 2.00000
68 -8.0140 2.00000
69 -7.8585 2.00000
70 -7.7850 2.00000
71 -7.7306 2.00000
72 -7.5686 2.00000
73 -7.4815 2.00000
74 -7.3994 2.00000
75 -7.3258 2.00000
76 -7.2619 2.00000
77 -7.2074 2.00000
78 -7.1289 2.00000
79 -7.0738 2.00000
80 -7.0251 2.00000
81 -6.8793 2.00000
82 -6.8395 2.00000
83 -6.7287 2.00000
84 -6.6525 2.00000
85 -6.2700 2.00000
86 -6.2541 2.00000
87 -6.0389 2.00002
88 -6.0293 2.00002
89 -5.7821 2.01021
90 -5.5823 2.06799
91 -5.5374 2.02572
92 -5.4892 1.89605
93 -0.9377 -0.00000
94 -0.7212 -0.00000
95 -0.5428 -0.00000
96 -0.4727 -0.00000
97 -0.2959 -0.00000
98 -0.2794 -0.00000
99 -0.1137 -0.00000
100 -0.0419 -0.00000
101 0.0418 0.00000
102 0.1954 0.00000
103 0.2171 0.00000
104 0.2425 0.00000
105 0.2906 0.00000
106 0.3504 0.00000
107 0.4086 0.00000
108 0.4252 0.00000
109 0.4773 0.00000
110 0.4880 0.00000
111 0.5272 0.00000
112 0.5791 0.00000
113 0.6076 0.00000
114 0.6639 0.00000
115 0.7071 0.00000
116 0.7132 0.00000
117 0.7430 0.00000
118 0.7747 0.00000
119 0.8185 0.00000
120 0.8356 0.00000
121 0.8523 0.00000
122 0.8826 0.00000
123 0.9150 0.00000
124 0.9261 0.00000
125 0.9973 0.00000
126 1.0164 0.00000
127 1.0615 0.00000
128 1.0675 0.00000
129 1.0900 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 13.538 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.538 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
-0.001 -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 -18.652
total augmentation occupancy for first ion, spin component: 1
7.263 -3.078 0.017 -0.194 -0.117 0.002 -0.030 -0.018
-3.078 1.331 -0.012 0.156 0.086 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.600 -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 3058.10365 5548.49319 6246.42320 1031.05331 1064.09754 -901.90754
Hartree 5133.52961 7574.15380 8482.05240 803.05017 900.11170 -860.28574
E(xc) -724.08769 -723.61065 -724.11238 0.69926 0.40785 0.00815
Local -10172.20099-15085.26287-16733.05427 -1791.43778 -1950.96405 1774.66611
n-local -63.40719 -63.57776 -66.45224 0.33813 0.46539 1.18482
augment 10.05604 9.31089 11.91628 -2.14519 -0.59783 -0.50141
Kinetic 2734.28214 2716.90173 2758.93250 -41.76904 -13.41095 -13.03236
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9616922 -10.8289133 -11.5317678 -0.2111426 0.1096517 0.1320267
in kB -1.9513972 -1.9277599 -2.0528819 -0.0375875 0.0195202 0.0235034
external PRESSURE = -1.9773463 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 0.162E+02 -.113E+03 -.136E+01 0.200E+00 -.339E+01 -.477E-04 -.509E-04 0.356E-04
-.254E+02 0.126E+03 -.783E+02 0.237E+02 -.123E+03 0.775E+02 0.173E+01 -.246E+01 0.785E+00 -.931E-04 -.146E-04 0.560E-04
-.441E+02 0.820E+01 0.437E+02 0.418E+02 -.638E+01 -.433E+02 0.224E+01 -.181E+01 -.396E+00 -.185E-03 -.717E-05 0.296E-04
-.652E+02 -.796E+01 0.123E+03 0.641E+02 0.647E+01 -.120E+03 0.113E+01 0.148E+01 -.325E+01 -.889E-04 -.871E-04 0.357E-04
0.825E+02 0.448E+02 -.658E+02 -.795E+02 -.450E+02 0.650E+02 -.302E+01 0.121E+00 0.834E+00 -.108E-03 -.641E-04 0.664E-04
0.118E+03 0.896E+02 0.727E+02 -.115E+03 -.894E+02 -.719E+02 -.294E+01 -.225E+00 -.835E+00 -.706E-04 0.226E-04 0.259E-04
0.121E+02 0.210E+02 -.247E+01 -.851E+01 -.212E+02 0.244E+01 -.361E+01 0.193E+00 0.407E-01 -.706E-04 -.521E-04 0.473E-04
0.692E+01 -.265E+02 0.583E+02 -.626E+01 0.231E+02 -.591E+02 -.652E+00 0.343E+01 0.849E+00 -.960E-04 -.394E-04 0.616E-04
0.175E+03 -.127E+03 -.124E+02 -.177E+03 0.129E+03 0.130E+02 0.235E+01 -.204E+01 -.617E+00 -.253E-04 -.221E-03 -.433E-04
0.917E+02 0.758E+02 -.134E+03 -.921E+02 -.767E+02 0.137E+03 0.403E+00 0.884E+00 -.221E+01 0.239E-03 -.480E-04 -.161E-03
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0.132E+02 0.521E+02 0.767E+02 -.156E+02 -.501E+02 -.777E+02 0.246E+01 -.199E+01 0.970E+00 -.614E-04 -.199E-04 0.556E-04
-.231E+03 0.125E+02 -.191E+02 0.234E+03 -.126E+02 0.199E+02 -.334E+01 0.425E-01 -.854E+00 0.135E-05 -.136E-03 0.871E-04
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-.107E+02 -.177E+03 0.182E+02 0.100E+02 0.178E+03 -.191E+02 0.746E+00 -.155E+01 0.880E+00 -.808E-04 0.328E-04 0.145E-03
0.111E+03 -.187E+03 -.277E+03 -.136E+03 0.185E+03 0.305E+03 0.250E+02 0.157E+01 -.286E+02 -.392E-04 -.107E-03 0.520E-04
0.145E+03 -.334E+01 0.478E+02 -.144E+03 -.669E+01 -.588E+02 -.100E+01 0.100E+02 0.110E+02 -.163E-03 -.210E-03 0.469E-06
-.103E+02 -.252E+03 -.162E+03 -.189E+02 0.244E+03 0.179E+03 0.292E+02 0.793E+01 -.173E+02 -.972E-04 -.567E-04 0.873E-04
0.809E+02 -.234E+03 0.241E+03 -.116E+03 0.246E+03 -.248E+03 0.355E+02 -.119E+02 0.714E+01 -.143E-03 -.126E-03 0.669E-04
-.223E+03 0.143E+03 -.254E+03 0.241E+03 -.126E+03 0.283E+03 -.181E+02 -.173E+02 -.291E+02 -.603E-04 -.133E-03 0.147E-03
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-.954E+02 0.254E+03 -.140E+03 0.100E+03 -.230E+03 0.165E+03 -.469E+01 -.245E+02 -.251E+02 -.735E-04 -.570E-04 0.106E-03
-.204E+03 0.183E+03 0.205E+03 0.237E+03 -.193E+03 -.191E+03 -.334E+02 0.102E+02 -.142E+02 -.924E-04 -.390E-04 0.962E-05
0.130E+03 0.633E+02 -.543E+02 -.129E+03 -.649E+02 0.549E+02 -.263E+00 0.158E+01 -.638E+00 0.866E-04 -.115E-03 -.275E-03
0.103E+03 0.133E+03 0.161E+03 -.101E+03 -.148E+03 -.159E+03 -.241E+01 0.155E+02 -.252E+01 0.529E-05 -.119E-03 0.743E-04
0.208E+03 -.305E+02 -.702E+02 -.208E+03 0.209E+02 0.796E+02 -.260E+00 0.965E+01 -.940E+01 0.126E-03 -.104E-04 -.194E-03
-.110E+03 -.962E+02 -.415E+02 0.111E+03 0.970E+02 0.415E+02 -.600E+00 -.792E+00 -.705E-01 -.681E-04 -.399E-04 0.158E-03
-.836E+02 -.128E+03 0.178E+03 0.759E+02 0.141E+03 -.177E+03 0.759E+01 -.131E+02 -.486E+00 -.617E-04 -.409E-04 0.594E-04
-.173E+03 -.930E+02 -.126E+03 0.163E+03 0.970E+02 0.137E+03 0.102E+02 -.396E+01 -.111E+02 0.689E-04 0.155E-04 0.436E-04
0.201E+02 0.432E+02 0.690E+02 -.202E+02 -.470E+02 -.726E+02 0.111E+00 0.384E+01 0.360E+01 -.167E-04 -.152E-04 -.177E-06
0.655E+02 -.537E+02 0.447E+02 -.692E+02 0.572E+02 -.463E+02 0.360E+01 -.352E+01 0.162E+01 -.719E-05 -.175E-04 0.840E-05
-.389E+02 -.851E+02 -.287E+02 0.447E+02 0.905E+02 0.272E+02 -.580E+01 -.541E+01 0.144E+01 -.129E-04 -.248E-04 0.781E-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 -.286E-04 -.400E-05 0.116E-04
0.126E+02 0.437E+02 -.722E+02 -.144E+02 -.455E+02 0.769E+02 0.185E+01 0.179E+01 -.474E+01 -.174E-04 -.713E-05 0.136E-04
-.528E+02 0.152E+02 -.309E+02 0.581E+02 -.142E+02 0.315E+02 -.522E+01 -.102E+01 -.651E+00 -.218E-04 -.305E-05 0.209E-04
-.507E+02 -.346E+02 0.774E+01 0.554E+02 0.372E+02 -.776E+01 -.470E+01 -.260E+01 0.181E-01 -.587E-04 -.855E-05 0.141E-04
0.113E+01 0.327E+02 0.653E+02 -.131E+01 -.357E+02 -.697E+02 0.183E+00 0.301E+01 0.443E+01 -.461E-04 -.230E-05 0.232E-06
-.797E+01 0.335E+02 -.424E+02 0.813E+01 -.368E+02 0.467E+02 -.169E+00 0.337E+01 -.425E+01 -.413E-04 0.163E-05 0.144E-04
-.727E+02 -.916E+02 -.358E+02 0.791E+02 0.967E+02 0.373E+02 -.638E+01 -.509E+01 -.149E+01 -.319E-04 -.171E-04 0.159E-04
-.728E+02 -.477E+02 0.713E+02 0.800E+02 0.493E+02 -.752E+02 -.717E+01 -.159E+01 0.386E+01 -.286E-04 -.239E-04 0.123E-04
0.299E+02 -.470E+02 -.378E+02 -.302E+02 0.490E+02 0.402E+02 0.308E+00 -.192E+01 -.241E+01 0.826E-05 -.314E-04 -.118E-04
0.520E+02 -.357E+02 0.375E+02 -.535E+02 0.368E+02 -.399E+02 0.158E+01 -.111E+01 0.242E+01 0.380E-05 -.524E-04 0.293E-05
0.324E+02 0.506E+02 -.234E+02 -.332E+02 -.536E+02 0.236E+02 0.819E+00 0.299E+01 -.286E+00 0.451E-04 0.790E-05 -.316E-04
0.231E+01 -.339E+01 -.554E+02 -.871E+00 0.438E+01 0.580E+02 -.144E+01 -.992E+00 -.255E+01 0.419E-04 -.123E-04 -.194E-04
-.183E+02 0.494E+02 -.139E+02 0.211E+02 -.503E+02 0.147E+02 -.284E+01 0.905E+00 -.778E+00 -.399E-04 0.255E-04 -.335E-04
0.396E+02 0.564E+02 -.511E+01 -.417E+02 -.587E+02 0.574E+01 0.205E+01 0.225E+01 -.631E+00 0.374E-04 0.558E-04 -.400E-04
-.349E+02 -.111E+02 0.611E+02 0.405E+02 0.144E+02 -.641E+02 -.564E+01 -.332E+01 0.298E+01 -.114E-03 -.659E-04 0.729E-04
0.835E+02 0.940E+00 0.622E+02 -.895E+02 0.487E+00 -.659E+02 0.602E+01 -.143E+01 0.363E+01 0.116E-03 -.256E-04 0.892E-04
0.335E+02 -.778E+02 -.369E+02 -.336E+02 0.845E+02 0.395E+02 0.612E-01 -.674E+01 -.261E+01 0.150E-04 0.339E-04 -.137E-04
0.835E+02 0.407E+01 0.469E+02 -.883E+02 -.495E+01 -.521E+02 0.486E+01 0.883E+00 0.524E+01 -.631E-05 -.252E-05 -.601E-04
0.193E+02 -.347E+02 0.676E+02 -.220E+02 0.378E+02 -.709E+02 0.273E+01 -.306E+01 0.328E+01 -.301E-04 -.180E-04 0.439E-06
-.829E+02 -.479E+01 0.438E+02 0.880E+02 0.530E+01 -.453E+02 -.507E+01 -.513E+00 0.144E+01 -.157E-04 -.230E-04 0.980E-05
-.312E+02 0.101E+03 -.195E+02 0.309E+02 -.109E+03 0.175E+02 0.301E+00 0.780E+01 0.200E+01 -.104E-04 -.101E-04 0.231E-04
0.392E+02 -.174E+02 0.300E+02 -.420E+02 0.207E+02 -.332E+02 0.281E+01 -.325E+01 0.327E+01 -.359E-04 -.109E-04 0.881E-05
0.135E+02 -.899E+01 -.741E+02 -.137E+02 0.111E+02 0.790E+02 0.214E+00 -.213E+01 -.494E+01 -.308E-04 -.131E-04 0.304E-04
0.452E+02 0.615E+02 -.201E+02 -.477E+02 -.662E+02 0.204E+02 0.250E+01 0.473E+01 -.226E+00 -.271E-04 -.146E-04 0.204E-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 -.121E-04 0.544E-05 0.818E-05
0.362E+02 -.760E+01 0.678E+02 -.377E+02 0.993E+01 -.723E+02 0.142E+01 -.233E+01 0.459E+01 -.232E-04 0.125E-04 -.569E-05
0.582E+02 0.319E+01 -.240E+02 -.612E+02 -.971E+00 0.278E+02 0.305E+01 -.222E+01 -.386E+01 -.272E-04 0.878E-05 0.168E-04
-.219E+02 0.126E+03 -.136E+02 0.227E+02 -.135E+03 0.135E+02 -.799E+00 0.825E+01 0.964E-01 -.916E-05 0.570E-05 0.188E-04
0.161E+02 0.302E+02 0.111E+03 -.193E+02 -.311E+02 -.118E+03 0.317E+01 0.831E+00 0.762E+01 -.217E-04 -.412E-05 -.170E-04
-.567E+02 0.215E+02 -.398E+02 0.581E+02 -.227E+02 0.423E+02 -.137E+01 0.125E+01 -.249E+01 0.132E-04 -.259E-04 0.264E-04
-.693E+02 0.203E+01 0.334E+02 0.713E+02 -.205E+01 -.358E+02 -.197E+01 0.140E-01 0.237E+01 0.239E-04 -.241E-04 0.184E-04
0.114E+02 -.512E+02 -.263E+02 -.131E+02 0.538E+02 0.266E+02 0.169E+01 -.255E+01 -.260E+00 -.307E-04 0.162E-04 0.270E-04
0.158E+01 0.143E+02 -.519E+02 -.263E+01 -.165E+02 0.539E+02 0.104E+01 0.220E+01 -.194E+01 -.274E-04 -.124E-04 0.248E-04
0.251E+02 -.339E+02 0.142E+01 -.281E+02 0.339E+02 -.119E+01 0.298E+01 0.687E-02 -.232E+00 -.502E-04 0.192E-05 0.328E-04
-.230E+02 -.643E+02 0.797E+00 0.240E+02 0.672E+02 -.267E+00 -.103E+01 -.285E+01 -.529E+00 -.478E-05 0.210E-04 0.403E-04
0.198E+02 0.328E+02 0.662E+02 -.234E+02 -.382E+02 -.695E+02 0.358E+01 0.534E+01 0.328E+01 -.414E-04 -.374E-04 -.168E-04
-.893E+02 -.251E+02 0.536E+02 0.961E+02 0.257E+02 -.563E+02 -.672E+01 -.634E+00 0.267E+01 0.320E-04 -.384E-05 -.357E-05
-.782E+02 0.418E+02 -.375E+02 0.826E+02 -.469E+02 0.394E+02 -.448E+01 0.521E+01 -.195E+01 0.472E-04 -.407E-04 0.176E-04
-.672E+02 -.724E+02 0.139E+02 0.707E+02 0.778E+02 -.167E+02 -.355E+01 -.550E+01 0.279E+01 0.385E-04 0.407E-04 -.815E-05
-----------------------------------------------------------------------------------------------
-.425E+02 0.215E+02 0.930E+02 -.256E-12 -.412E-12 -.259E-12 0.425E+02 -.216E+02 -.929E+02 -.197E-02 -.211E-02 0.119E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64397 10.90809 6.33688 -0.006240 0.006656 -0.001508
11.02247 8.72795 8.53353 0.000021 -0.003490 0.001620
13.76773 10.60819 6.17729 -0.010775 0.011275 0.005850
17.61603 6.74657 4.64118 0.003418 -0.010679 -0.000652
15.70031 7.57925 6.94795 -0.004326 -0.010769 -0.007889
15.30960 4.75209 4.01963 -0.000396 -0.001186 0.002114
10.07206 10.24594 8.00228 0.011763 0.013939 0.004721
12.29675 11.75716 6.27258 0.005652 0.018281 -0.002495
6.91481 9.91807 8.34172 0.025334 0.004687 -0.010630
5.24564 8.25939 10.19208 0.005605 -0.000006 0.008106
6.79330 6.94428 7.85372 -0.001975 -0.010559 0.000116
17.47602 7.41224 6.39733 -0.007021 0.011720 0.006250
17.13617 4.96522 4.37322 0.004565 0.005642 -0.003318
19.46186 9.81271 6.90179 0.001611 0.024286 -0.018453
19.19200 11.99011 8.96385 -0.032274 -0.012072 -0.035289
18.27824 12.50807 6.12357 0.004800 -0.006295 -0.032044
10.17200 11.45136 9.13130 -0.018375 -0.020411 0.001176
8.48598 9.80482 7.88241 -0.029211 -0.003340 0.005414
12.34896 12.63968 7.70214 -0.014722 0.007179 -0.009159
12.30833 12.77651 4.95618 -0.031975 0.011598 0.026406
18.33740 6.43376 7.41703 0.027037 -0.028694 -0.011593
18.14996 8.91683 6.47085 -0.005797 -0.018129 0.007223
17.59451 4.19120 5.78657 0.003966 -0.009535 0.000890
18.02694 4.22767 3.17372 -0.000924 -0.003109 -0.022444
6.32581 8.34461 8.81352 -0.003600 0.002960 -0.004122
6.83067 7.18944 6.14905 -0.016550 -0.000937 -0.000049
3.81948 9.22497 10.08564 -0.004577 -0.005710 -0.007367
18.99547 11.43449 7.30687 0.009283 0.005797 0.022857
18.61542 12.11720 4.47929 -0.096529 0.019784 0.070787
20.77391 12.38794 9.51305 0.121755 0.030699 -0.007470
10.63183 10.09951 5.58621 0.004576 0.003431 -0.001368
9.89495 11.64987 6.00643 -0.015132 -0.003456 -0.000245
10.88387 12.09529 8.93486 0.012389 0.008694 -0.004836
10.92230 7.90785 7.80652 0.000820 -0.006354 -0.001879
10.64246 8.36688 9.50114 0.000488 -0.000714 0.003080
12.09369 8.94791 8.65737 0.002920 -0.000542 -0.000254
14.72372 11.15600 6.16896 -0.002235 0.015882 -0.005941
13.72426 9.99262 5.26544 -0.005380 0.008028 -0.006188
13.79142 9.92839 7.04074 -0.012565 0.007505 0.005002
13.10629 13.22673 7.85379 0.000790 0.009494 0.002447
13.16069 12.94553 4.52648 0.013579 0.010419 -0.010882
6.74305 10.83275 9.51094 0.000462 -0.002285 -0.001343
6.15101 10.45152 7.17582 0.001060 -0.003539 -0.001468
4.86023 6.82528 10.31501 0.001183 -0.001891 0.004744
5.93753 8.74753 11.42008 0.000939 0.001835 -0.006172
8.17154 6.51154 8.22730 -0.002928 -0.001360 -0.001464
5.79910 5.87645 8.15948 0.002175 0.002280 -0.001467
7.62296 7.67244 5.73197 0.003409 0.000556 -0.001746
5.97611 7.40694 5.64067 0.005902 -0.002007 0.003635
3.81501 10.17764 10.43980 0.002246 0.005760 0.001170
3.14028 9.10647 9.33787 0.005284 -0.000364 0.006840
17.03259 7.38163 3.95233 0.003799 0.003445 0.008020
18.67557 6.84894 4.34700 0.006162 -0.000651 -0.007698
18.28541 5.49108 7.15433 0.013339 0.005019 0.009389
15.13243 8.23548 6.27373 0.004114 -0.018787 -0.004405
15.65899 8.01664 7.95743 0.002745 -0.017476 -0.004745
15.19322 6.60289 6.98351 0.022605 -0.008710 0.010944
15.03132 3.68947 3.95003 0.003979 -0.003995 0.003022
15.03077 5.23436 3.06901 -0.002544 0.001216 0.003438
14.69676 5.20853 4.81138 -0.000743 -0.000404 0.004028
17.67780 3.22438 5.75209 0.005526 0.012126 -0.003216
17.63078 4.14477 2.29278 0.004404 0.004514 0.014849
20.12296 9.23918 8.11090 0.003826 -0.005778 0.008040
20.41271 9.80645 5.75083 -0.003289 -0.003373 0.006110
18.36539 13.22978 9.05938 -0.005848 0.015696 -0.001324
18.70029 10.92874 9.88446 -0.003862 -0.016619 0.016889
16.78524 12.49507 6.23533 0.007072 0.002322 0.002222
18.78911 13.88556 6.38963 -0.002178 -0.006950 -0.000430
18.11909 11.35577 4.02512 -0.028237 -0.031015 -0.025511
19.55907 12.19401 4.11379 0.105672 0.002554 -0.037622
21.41616 11.64087 9.77500 -0.046855 0.055191 -0.017171
21.28519 13.16797 9.10014 -0.049210 -0.069280 0.044455
-----------------------------------------------------------------------------------
total drift: -0.017795 -0.037764 0.025017
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5238193889 eV
energy without entropy= -383.5653490836 energy(sigma->0) = -383.53766262
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.196
4 0.672 1.492 0.013 2.177
5 0.672 1.507 0.017 2.196
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.672 0.960 0.317 1.950
9 0.674 0.965 0.272 1.911
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 1.949
14 0.674 0.967 0.273 1.913
15 0.678 0.982 0.238 1.899
16 0.679 0.978 0.239 1.896
17 1.244 2.948 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 2.943 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 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.962 2.239 0.014 3.215
30 0.964 2.234 0.014 3.211
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 0.162 0.002 0.000 0.164
40 0.155 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 0.152 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 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508448. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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): 311.800
User time (sec): 306.889
System time (sec): 4.910
Elapsed time (sec): 311.973
Maximum memory used (kb): 2926916.
Average memory used (kb): N/A
Minor page faults: 241779
Major page faults: 0
Voluntary context switches: 4068