iterations/neb0_image05_iter9_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:44:34
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 0.357 0.541 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.369 0.432 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.461 0.526 0.412- 39 1.10 38 1.10 37 1.10 8 1.86
4 0.585 0.342 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.522 0.384 0.463- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.508 0.242 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.338 0.508 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.412 0.583 0.418- 20 1.66 19 1.68 1 1.86 3 1.86
9 0.232 0.491 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.177 0.408 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.228 0.342 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.581 0.376 0.426- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.569 0.253 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.647 0.496 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.638 0.604 0.597- 66 1.49 65 1.50 30 1.72 28 1.76
16 0.608 0.630 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.341 0.568 0.609- 33 0.98 7 1.65
18 0.285 0.486 0.526- 9 1.64 7 1.65
19 0.414 0.627 0.514- 40 0.97 8 1.68
20 0.412 0.634 0.331- 41 0.97 8 1.66
21 0.609 0.327 0.494- 54 0.98 12 1.66
22 0.603 0.451 0.431- 14 1.65 12 1.65
23 0.585 0.214 0.386- 61 0.97 13 1.68
24 0.599 0.216 0.211- 62 0.97 13 1.67
25 0.213 0.412 0.588- 9 1.75 10 1.75 11 1.76
26 0.230 0.355 0.410- 49 1.02 48 1.02 11 1.72
27 0.129 0.456 0.673- 50 1.02 51 1.02 10 1.73
28 0.631 0.577 0.487- 14 1.73 16 1.75 15 1.76
29 0.619 0.611 0.298- 69 1.02 70 1.02 16 1.72
30 0.691 0.624 0.634- 72 1.01 71 1.01 15 1.72
31 0.356 0.500 0.373- 1 1.10
32 0.332 0.578 0.401- 1 1.10
33 0.365 0.600 0.596- 17 0.98
34 0.366 0.391 0.521- 2 1.10
35 0.357 0.414 0.634- 2 1.10
36 0.405 0.443 0.577- 2 1.10
37 0.493 0.553 0.412- 3 1.10
38 0.459 0.495 0.351- 3 1.10
39 0.462 0.492 0.469- 3 1.10
40 0.439 0.656 0.524- 19 0.97
41 0.441 0.642 0.302- 20 0.97
42 0.227 0.537 0.634- 9 1.49
43 0.207 0.518 0.479- 9 1.49
44 0.164 0.336 0.688- 10 1.49
45 0.200 0.432 0.762- 10 1.49
46 0.274 0.321 0.549- 11 1.49
47 0.195 0.289 0.544- 11 1.49
48 0.256 0.379 0.382- 26 1.02
49 0.201 0.366 0.376- 26 1.02
50 0.129 0.504 0.696- 27 1.02
51 0.107 0.451 0.623- 27 1.02
52 0.566 0.374 0.263- 4 1.10
53 0.621 0.347 0.290- 4 1.10
54 0.608 0.279 0.477- 21 0.98
55 0.503 0.417 0.418- 5 1.10
56 0.520 0.406 0.530- 5 1.10
57 0.505 0.335 0.465- 5 1.10
58 0.499 0.189 0.263- 6 1.10
59 0.499 0.267 0.204- 6 1.10
60 0.488 0.265 0.320- 6 1.10
61 0.587 0.166 0.383- 23 0.97
62 0.586 0.212 0.153- 24 0.97
63 0.669 0.467 0.540- 14 1.49
64 0.679 0.495 0.383- 14 1.49
65 0.610 0.666 0.604- 15 1.50
66 0.622 0.551 0.659- 15 1.49
67 0.558 0.629 0.415- 16 1.50
68 0.624 0.699 0.426- 16 1.49
69 0.602 0.572 0.268- 29 1.02
70 0.650 0.615 0.274- 29 1.02
71 0.712 0.587 0.651- 30 1.01
72 0.708 0.663 0.606- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.356649190 0.540575560 0.422734860
0.369255270 0.431599850 0.569161770
0.460670940 0.525714700 0.412126870
0.585307650 0.342109110 0.309202130
0.521541770 0.383794950 0.462943820
0.508463410 0.242391110 0.267635670
0.337606180 0.507560160 0.533747610
0.411748820 0.583016000 0.418417510
0.232334870 0.491202940 0.556400530
0.176689580 0.408143160 0.679745920
0.228327070 0.342446260 0.523871180
0.580574720 0.375559020 0.426234440
0.569357540 0.253052260 0.291249500
0.646924140 0.495524510 0.459769050
0.637892960 0.604234220 0.597195790
0.607514390 0.630201370 0.407899170
0.340861680 0.567817870 0.608997550
0.284617320 0.485611200 0.525820190
0.413503620 0.627070580 0.513655110
0.412166470 0.633692370 0.330611380
0.609238790 0.326551530 0.494192280
0.603140270 0.450666560 0.431118560
0.584652030 0.214373490 0.385510970
0.599083870 0.216000550 0.211367680
0.212725030 0.412449900 0.587871270
0.229523220 0.354892070 0.410303830
0.129165050 0.456478890 0.672545190
0.631376790 0.576532530 0.486842410
0.618513850 0.611136020 0.298146890
0.690786750 0.624031070 0.633521060
0.356209420 0.500146350 0.372681060
0.331714910 0.577704930 0.400709120
0.364649940 0.599991730 0.595952190
0.365927080 0.390596330 0.520669240
0.356581470 0.413533390 0.633658550
0.404973640 0.442569980 0.577440200
0.492680780 0.552783600 0.411548960
0.459403900 0.494756130 0.351417880
0.461658820 0.491574670 0.469483860
0.438731910 0.656430720 0.523871620
0.440557770 0.642424380 0.301990300
0.226584310 0.536842930 0.634421560
0.206843350 0.517756360 0.478690630
0.163802520 0.336429590 0.687861770
0.199730740 0.432481280 0.761612290
0.274237780 0.320772220 0.548807030
0.195190680 0.289055340 0.544205480
0.255976030 0.378836010 0.382359940
0.201052200 0.365511380 0.376303410
0.128989290 0.504082320 0.696309020
0.106505090 0.450505210 0.622768300
0.565893460 0.373852100 0.263200970
0.620636690 0.347225260 0.289580640
0.607615190 0.279450070 0.476690160
0.502593090 0.416521680 0.418302530
0.520089700 0.405728390 0.530108010
0.504533300 0.335197720 0.465222910
0.499141620 0.189287140 0.262994840
0.499212940 0.266543440 0.204266600
0.488042000 0.265277010 0.320385760
0.587330530 0.166034010 0.383271130
0.585878100 0.211990320 0.152656140
0.668927270 0.466740690 0.540486970
0.678623950 0.495122380 0.383167630
0.610362440 0.666343540 0.603908700
0.621515080 0.551255210 0.659004650
0.557734690 0.629407610 0.415493050
0.624455210 0.699081910 0.425947220
0.602209730 0.572413350 0.268132160
0.650280420 0.614523700 0.273876320
0.711984320 0.586912660 0.651364880
0.707557380 0.663003440 0.606422440
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)
0.35664919 0.54057556 0.42273486
0.36925527 0.43159985 0.56916177
0.46067094 0.52571470 0.41212687
0.58530765 0.34210911 0.30920213
0.52154177 0.38379495 0.46294382
0.50846341 0.24239111 0.26763567
0.33760618 0.50756016 0.53374761
0.41174882 0.58301600 0.41841751
0.23233487 0.49120294 0.55640053
0.17668958 0.40814316 0.67974592
0.22832707 0.34244626 0.52387118
0.58057472 0.37555902 0.42623444
0.56935754 0.25305226 0.29124950
0.64692414 0.49552451 0.45976905
0.63789296 0.60423422 0.59719579
0.60751439 0.63020137 0.40789917
0.34086168 0.56781787 0.60899755
0.28461732 0.48561120 0.52582019
0.41350362 0.62707058 0.51365511
0.41216647 0.63369237 0.33061138
0.60923879 0.32655153 0.49419228
0.60314027 0.45066656 0.43111856
0.58465203 0.21437349 0.38551097
0.59908387 0.21600055 0.21136768
0.21272503 0.41244990 0.58787127
0.22952322 0.35489207 0.41030383
0.12916505 0.45647889 0.67254519
0.63137679 0.57653253 0.48684241
0.61851385 0.61113602 0.29814689
0.69078675 0.62403107 0.63352106
0.35620942 0.50014635 0.37268106
0.33171491 0.57770493 0.40070912
0.36464994 0.59999173 0.59595219
0.36592708 0.39059633 0.52066924
0.35658147 0.41353339 0.63365855
0.40497364 0.44256998 0.57744020
0.49268078 0.55278360 0.41154896
0.45940390 0.49475613 0.35141788
0.46165882 0.49157467 0.46948386
0.43873191 0.65643072 0.52387162
0.44055777 0.64242438 0.30199030
0.22658431 0.53684293 0.63442156
0.20684335 0.51775636 0.47869063
0.16380252 0.33642959 0.68786177
0.19973074 0.43248128 0.76161229
0.27423778 0.32077222 0.54880703
0.19519068 0.28905534 0.54420548
0.25597603 0.37883601 0.38235994
0.20105220 0.36551138 0.37630341
0.12898929 0.50408232 0.69630902
0.10650509 0.45050521 0.62276830
0.56589346 0.37385210 0.26320097
0.62063669 0.34722526 0.28958064
0.60761519 0.27945007 0.47669016
0.50259309 0.41652168 0.41830253
0.52008970 0.40572839 0.53010801
0.50453330 0.33519772 0.46522291
0.49914162 0.18928714 0.26299484
0.49921294 0.26654344 0.20426660
0.48804200 0.26527701 0.32038576
0.58733053 0.16603401 0.38327113
0.58587810 0.21199032 0.15265614
0.66892727 0.46674069 0.54048697
0.67862395 0.49512238 0.38316763
0.61036244 0.66634354 0.60390870
0.62151508 0.55125521 0.65900465
0.55773469 0.62940761 0.41549305
0.62445521 0.69908191 0.42594722
0.60220973 0.57241335 0.26813216
0.65028042 0.61452370 0.27387632
0.71198432 0.58691266 0.65136488
0.70755738 0.66300344 0.60642244
position of ions in cartesian coordinates (Angst):
10.69947570 10.81151120 6.34102290
11.07765810 8.63199700 8.53742655
13.82012820 10.51429400 6.18190305
17.55922950 6.84218220 4.63803195
15.64625310 7.67589900 6.94415730
15.25390230 4.84782220 4.01453505
10.12818540 10.15120320 8.00621415
12.35246460 11.66032000 6.27626265
6.97004610 9.82405880 8.34600795
5.30068740 8.16286320 10.19618880
6.84981210 6.84892520 7.85806770
17.41724160 7.51118040 6.39351660
17.08072620 5.06104520 4.36874250
19.40772420 9.91049020 6.89653575
19.13678880 12.08468440 8.95793685
18.22543170 12.60402740 6.11848755
10.22585040 11.35635740 9.13496325
8.53851960 9.71222400 7.88730285
12.40510860 12.54141160 7.70482665
12.36499410 12.67384740 4.95917070
18.27716370 6.53103060 7.41288420
18.09420810 9.01333120 6.46677840
17.53956090 4.28746980 5.78266455
17.97251610 4.32001100 3.17051520
6.38175090 8.24899800 8.81806905
6.88569660 7.09784140 6.15455745
3.87495150 9.12957780 10.08817785
18.94130370 11.53065060 7.30263615
18.55541550 12.22272040 4.47220335
20.72360250 12.48062140 9.50281590
10.68628260 10.00292700 5.59021590
9.95144730 11.55409860 6.01063680
10.93949820 11.99983460 8.93928285
10.97781240 7.81192660 7.81003860
10.69744410 8.27066780 9.50487825
12.14920920 8.85139960 8.66160300
14.78042340 11.05567200 6.17323440
13.78211700 9.89512260 5.27126820
13.84976460 9.83149340 7.04225790
13.16195730 13.12861440 7.85807430
13.21673310 12.84848760 4.52985450
6.79752930 10.73685860 9.51632340
6.20530050 10.35512720 7.18035945
4.91407560 6.72859180 10.31792655
5.99192220 8.64962560 11.42418435
8.22713340 6.41544440 8.23210545
5.85572040 5.78110680 8.16308220
7.67928090 7.57672020 5.73539910
6.03156600 7.31022760 5.64455115
3.86967870 10.08164640 10.44463530
3.19515270 9.01010420 9.34152450
16.97680380 7.47704200 3.94801455
18.61910070 6.94450520 4.34370960
18.22845570 5.58900140 7.15035240
15.07779270 8.33043360 6.27453795
15.60269100 8.11456780 7.95162015
15.13599900 6.70395440 6.97834365
14.97424860 3.78574280 3.94492260
14.97638820 5.33086880 3.06399900
14.64126000 5.30554020 4.80578640
17.61991590 3.32068020 5.74906695
17.57634300 4.23980640 2.28984210
20.06781810 9.33481380 8.10730455
20.35871850 9.90244760 5.74751445
18.31087320 13.32687080 9.05863050
18.64545240 11.02510420 9.88506975
16.73204070 12.58815220 6.23239575
18.73365630 13.98163820 6.38920830
18.06629190 11.44826700 4.02198240
19.50841260 12.29047400 4.10814480
21.35952960 11.73825320 9.77047320
21.22672140 13.26006880 9.09633660
--------------------------------------------------------------------------------------------------------
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 1508458. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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 2385
Maximum index for augmentation-charges 4247 (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) : 0.1619878E+04 (-0.4228507E+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 = 15068.52635844
-Hartree energ DENC = -20585.71129107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87442881
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00992085
eigenvalues EBANDS = -932.67171471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.87765451 eV
energy without entropy = 1619.86773366 energy(sigma->0) = 1619.87434756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319642E+04 (-0.1241647E+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 = 15068.52635844
-Hartree energ DENC = -20585.71129107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87442881
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04003841
eigenvalues EBANDS = -2252.34401405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.23547273 eV
energy without entropy = 300.19543432 energy(sigma->0) = 300.22212659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6586167E+03 (-0.6550842E+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 = 15068.52635844
-Hartree energ DENC = -20585.71129107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87442881
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01609574
eigenvalues EBANDS = -2910.93679409
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.38124998 eV
energy without entropy = -358.39734572 energy(sigma->0) = -358.38661523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7499598E+02 (-0.7471913E+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 = 15068.52635844
-Hartree energ DENC = -20585.71129107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87442881
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03044822
eigenvalues EBANDS = -2985.94712912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.37723253 eV
energy without entropy = -433.40768075 energy(sigma->0) = -433.38738194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1665119E+01 (-0.1662412E+01)
number of electron 183.9999949 magnetization
augmentation part 8.2922751 magnetization
Broyden mixing:
rms(total) = 0.42661E+01 rms(broyden)= 0.42635E+01
rms(prec ) = 0.44261E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -20585.71129107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.87442881
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03065215
eigenvalues EBANDS = -2987.61245185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04235133 eV
energy without entropy = -435.07300348 energy(sigma->0) = -435.05256871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4603660E+02 (-0.1497037E+02)
number of electron 183.9999953 magnetization
augmentation part 6.3993782 magnetization
Broyden mixing:
rms(total) = 0.20847E+01 rms(broyden)= 0.20839E+01
rms(prec ) = 0.21226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21012.00456470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.19856505
PAW double counting = 10132.39660523 -9986.91409734
entropy T*S EENTRO = 0.04321567
eigenvalues EBANDS = -2535.49354249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.00575454 eV
energy without entropy = -389.04897022 energy(sigma->0) = -389.02015977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3492574E+01 (-0.1279202E+01)
number of electron 183.9999953 magnetization
augmentation part 6.1025227 magnetization
Broyden mixing:
rms(total) = 0.10414E+01 rms(broyden)= 0.10412E+01
rms(prec ) = 0.10665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
1.2888 1.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21152.80695001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.43714565
PAW double counting = 15055.31687073 -14910.55903126
entropy T*S EENTRO = 0.04398326
eigenvalues EBANDS = -2398.71326254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51318012 eV
energy without entropy = -385.55716338 energy(sigma->0) = -385.52784121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1425833E+01 (-0.2595152E+00)
number of electron 183.9999953 magnetization
augmentation part 6.1995183 magnetization
Broyden mixing:
rms(total) = 0.42996E+00 rms(broyden)= 0.42990E+00
rms(prec ) = 0.44835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
2.2713 1.0742 1.0742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21222.62384072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.38754396
PAW double counting = 17277.47172995 -17132.92373755
entropy T*S EENTRO = 0.01609015
eigenvalues EBANDS = -2331.18319702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.08734720 eV
energy without entropy = -384.10343734 energy(sigma->0) = -384.09271058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5725585E+00 (-0.6188320E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1703406 magnetization
Broyden mixing:
rms(total) = 0.10374E+00 rms(broyden)= 0.10364E+00
rms(prec ) = 0.12314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4067
2.2640 1.0399 1.0399 1.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21303.13431032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58180221
PAW double counting = 18963.98993273 -18819.74521955
entropy T*S EENTRO = 0.03433724
eigenvalues EBANDS = -2254.00939508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51478873 eV
energy without entropy = -383.54912597 energy(sigma->0) = -383.52623448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4755612E-01 (-0.3586619E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1573107 magnetization
Broyden mixing:
rms(total) = 0.11489E+00 rms(broyden)= 0.11461E+00
rms(prec ) = 0.13200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2032
2.2717 1.2989 1.0119 1.0119 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21325.45042269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17629682
PAW double counting = 19025.13166085 -18880.83562796
entropy T*S EENTRO = 0.03829149
eigenvalues EBANDS = -2232.29549515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46723261 eV
energy without entropy = -383.50552410 energy(sigma->0) = -383.47999644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2153802E-01 (-0.2139075E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1564383 magnetization
Broyden mixing:
rms(total) = 0.73134E-01 rms(broyden)= 0.72808E-01
rms(prec ) = 0.86955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1167
2.2666 1.3390 0.9901 0.9901 0.7891 0.3250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21329.79435180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26887906
PAW double counting = 19032.06380891 -18887.75065613
entropy T*S EENTRO = 0.04256043
eigenvalues EBANDS = -2228.04399910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44569459 eV
energy without entropy = -383.48825502 energy(sigma->0) = -383.45988140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1085123E-01 (-0.3861224E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1562377 magnetization
Broyden mixing:
rms(total) = 0.55054E-01 rms(broyden)= 0.54994E-01
rms(prec ) = 0.69376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2006
2.1960 2.1960 1.1061 1.1061 0.7170 0.7170 0.3659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21337.90568545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42339927
PAW double counting = 19032.47866439 -18888.13402916
entropy T*S EENTRO = 0.04153847
eigenvalues EBANDS = -2220.10679492
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43484336 eV
energy without entropy = -383.47638183 energy(sigma->0) = -383.44868951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1196986E-01 (-0.1309047E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1569415 magnetization
Broyden mixing:
rms(total) = 0.67760E-01 rms(broyden)= 0.67499E-01
rms(prec ) = 0.77730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1618
2.3240 2.3240 1.1350 1.1350 0.8408 0.8408 0.3472 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21357.41671337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75147511
PAW double counting = 19000.53983828 -18856.12418328
entropy T*S EENTRO = 0.04075869
eigenvalues EBANDS = -2200.98211297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42287349 eV
energy without entropy = -383.46363219 energy(sigma->0) = -383.43645973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.8681496E-02 (-0.5247712E-02)
number of electron 183.9999953 magnetization
augmentation part 6.1551088 magnetization
Broyden mixing:
rms(total) = 0.29513E-01 rms(broyden)= 0.29305E-01
rms(prec ) = 0.39229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1973
2.6838 2.6838 1.0513 1.0513 1.0142 1.0142 0.4814 0.4814 0.3140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21365.41658904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90553944
PAW double counting = 19004.43623237 -18860.00880774
entropy T*S EENTRO = 0.03910382
eigenvalues EBANDS = -2193.13773489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41419200 eV
energy without entropy = -383.45329582 energy(sigma->0) = -383.42722661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1926719E-02 (-0.7925455E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1530992 magnetization
Broyden mixing:
rms(total) = 0.19070E-01 rms(broyden)= 0.18989E-01
rms(prec ) = 0.25877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2252
3.0500 2.5408 1.0795 1.0795 1.1361 1.1361 0.9944 0.4638 0.4638 0.3083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21377.47837254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10102557
PAW double counting = 18989.79740416 -18845.34786559
entropy T*S EENTRO = 0.03957878
eigenvalues EBANDS = -2181.29595313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41611872 eV
energy without entropy = -383.45569750 energy(sigma->0) = -383.42931165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9146470E-02 (-0.3909100E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1515190 magnetization
Broyden mixing:
rms(total) = 0.14478E-01 rms(broyden)= 0.14474E-01
rms(prec ) = 0.19810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
3.4349 2.5189 1.4118 1.4118 1.0958 1.0958 0.9907 0.9413 0.4706 0.4706
0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21384.58626059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17396642
PAW double counting = 18979.03265427 -18834.57755134
entropy T*S EENTRO = 0.03923893
eigenvalues EBANDS = -2174.27537692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42526519 eV
energy without entropy = -383.46450412 energy(sigma->0) = -383.43834483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.1480283E-01 (-0.4288406E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1511099 magnetization
Broyden mixing:
rms(total) = 0.10633E-01 rms(broyden)= 0.10600E-01
rms(prec ) = 0.13714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3934
4.4802 2.4879 2.2673 1.0279 1.0279 1.1451 1.1451 0.9489 0.9489 0.4661
0.4661 0.3096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21393.62618168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24121916
PAW double counting = 18961.73028214 -18817.27045563
entropy T*S EENTRO = 0.03979109
eigenvalues EBANDS = -2165.32278714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44006802 eV
energy without entropy = -383.47985911 energy(sigma->0) = -383.45333172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8633247E-02 (-0.2779183E-03)
number of electron 183.9999953 magnetization
augmentation part 6.1505086 magnetization
Broyden mixing:
rms(total) = 0.71433E-02 rms(broyden)= 0.71291E-02
rms(prec ) = 0.86599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3700
4.7177 2.4964 2.3389 1.0888 1.0888 1.1205 1.1205 1.0244 0.7859 0.7859
0.4662 0.4662 0.3095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21399.31478042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28265638
PAW double counting = 18954.93312032 -18810.47238020
entropy T*S EENTRO = 0.03938226
eigenvalues EBANDS = -2159.68476365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44870126 eV
energy without entropy = -383.48808352 energy(sigma->0) = -383.46182868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.5996319E-02 (-0.6203765E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1504970 magnetization
Broyden mixing:
rms(total) = 0.69307E-02 rms(broyden)= 0.69262E-02
rms(prec ) = 0.80140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
4.9802 2.4851 2.4851 1.3225 1.3225 1.1173 1.1173 1.0580 0.8734 0.8734
0.8051 0.4661 0.4661 0.3096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21400.76873317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28178189
PAW double counting = 18956.14839997 -18811.68755620
entropy T*S EENTRO = 0.03925245
eigenvalues EBANDS = -2158.23590656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45469758 eV
energy without entropy = -383.49395003 energy(sigma->0) = -383.46778173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6404964E-02 (-0.3462655E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1504526 magnetization
Broyden mixing:
rms(total) = 0.39218E-02 rms(broyden)= 0.39211E-02
rms(prec ) = 0.48437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
6.4410 2.8361 2.2324 1.9367 1.3060 1.3060 1.0850 1.0850 0.9094 0.9094
0.8430 0.8430 0.4661 0.4661 0.3096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21402.22459708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28319712
PAW double counting = 18962.08977151 -18817.62864397
entropy T*S EENTRO = 0.03928335
eigenvalues EBANDS = -2156.78817751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46110255 eV
energy without entropy = -383.50038589 energy(sigma->0) = -383.47419700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6127012E-02 (-0.3703252E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1506476 magnetization
Broyden mixing:
rms(total) = 0.25229E-02 rms(broyden)= 0.25191E-02
rms(prec ) = 0.30323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
6.9332 3.0649 2.3824 1.9113 1.1595 1.1595 1.2443 1.2443 0.9124 0.9124
0.9796 0.9796 0.7886 0.4661 0.4661 0.3096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21403.67761174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27649458
PAW double counting = 18962.65451422 -18818.19114531
entropy T*S EENTRO = 0.03923137
eigenvalues EBANDS = -2155.33677671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46722956 eV
energy without entropy = -383.50646093 energy(sigma->0) = -383.48030668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2554332E-02 (-0.1133239E-04)
number of electron 183.9999953 magnetization
augmentation part 6.1506280 magnetization
Broyden mixing:
rms(total) = 0.16425E-02 rms(broyden)= 0.16380E-02
rms(prec ) = 0.19757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5842
7.2220 3.3338 2.2408 2.2408 1.3979 1.3979 1.1918 1.1918 1.0276 1.0276
0.8415 0.8415 0.8677 0.8677 0.4661 0.4661 0.3096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21403.97285349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27398631
PAW double counting = 18963.84242720 -18819.37918786
entropy T*S EENTRO = 0.03929012
eigenvalues EBANDS = -2155.04151022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46978389 eV
energy without entropy = -383.50907401 energy(sigma->0) = -383.48288060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2063779E-02 (-0.9970809E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1504563 magnetization
Broyden mixing:
rms(total) = 0.15045E-02 rms(broyden)= 0.15030E-02
rms(prec ) = 0.17314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6383
7.6501 3.9542 2.3198 2.3198 1.5350 1.5350 1.1644 1.1644 1.0715 1.0715
0.8840 0.8840 1.0216 0.8359 0.8359 0.4661 0.4661 0.3096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21404.09012894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26978487
PAW double counting = 18964.32077129 -18819.85758142
entropy T*S EENTRO = 0.03926527
eigenvalues EBANDS = -2154.92202278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47184767 eV
energy without entropy = -383.51111294 energy(sigma->0) = -383.48493609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1299676E-02 (-0.6855055E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1504282 magnetization
Broyden mixing:
rms(total) = 0.82193E-03 rms(broyden)= 0.82051E-03
rms(prec ) = 0.93987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6555
8.0116 4.2479 2.3769 2.3769 1.4437 1.4437 1.3529 1.3529 1.0580 1.0580
1.0066 1.0066 0.8733 0.8733 0.8654 0.8654 0.4661 0.4661 0.3096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21404.16043263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26697527
PAW double counting = 18964.82178857 -18820.35858496
entropy T*S EENTRO = 0.03930521
eigenvalues EBANDS = -2154.85026285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47314735 eV
energy without entropy = -383.51245256 energy(sigma->0) = -383.48624908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4306592E-03 (-0.1616410E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1504695 magnetization
Broyden mixing:
rms(total) = 0.53715E-03 rms(broyden)= 0.53681E-03
rms(prec ) = 0.63131E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7092
8.3275 4.5358 2.5899 2.5899 2.0032 1.5310 1.5310 0.8871 0.8871 1.0090
1.0090 1.2120 1.0611 1.0611 1.0917 0.3096 0.4661 0.4661 0.8084 0.8084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21404.18106168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26609346
PAW double counting = 18964.99359768 -18820.53029539
entropy T*S EENTRO = 0.03929553
eigenvalues EBANDS = -2154.82927164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47357800 eV
energy without entropy = -383.51287353 energy(sigma->0) = -383.48667651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3720904E-03 (-0.2271971E-05)
number of electron 183.9999953 magnetization
augmentation part 6.1504916 magnetization
Broyden mixing:
rms(total) = 0.50136E-03 rms(broyden)= 0.49991E-03
rms(prec ) = 0.55177E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7355
8.5800 5.2322 2.8701 2.5344 1.5159 1.5159 1.5842 1.5842 1.1680 1.1680
1.0561 1.0561 0.8808 0.8808 0.3096 0.4661 0.4661 1.0750 0.8596 0.8208
0.8208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21404.18108694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26574135
PAW double counting = 18964.77009429 -18820.30670469
entropy T*S EENTRO = 0.03931583
eigenvalues EBANDS = -2154.82937396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47395009 eV
energy without entropy = -383.51326592 energy(sigma->0) = -383.48705537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1140663E-03 (-0.4310796E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1504759 magnetization
Broyden mixing:
rms(total) = 0.39590E-03 rms(broyden)= 0.39583E-03
rms(prec ) = 0.43076E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7317
8.6068 5.4161 2.9144 2.5281 1.5894 1.5894 1.6488 1.6488 1.3926 0.3096
0.4661 0.4661 0.8778 0.8778 1.0428 1.0428 1.1174 1.1174 0.9399 0.9399
0.7829 0.7829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21404.18251299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26570031
PAW double counting = 18964.84109908 -18820.37777330
entropy T*S EENTRO = 0.03930808
eigenvalues EBANDS = -2154.82794938
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47406416 eV
energy without entropy = -383.51337225 energy(sigma->0) = -383.48716686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6123258E-04 (-0.3282706E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1504406 magnetization
Broyden mixing:
rms(total) = 0.24985E-03 rms(broyden)= 0.24973E-03
rms(prec ) = 0.28122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7137
8.6404 5.4688 3.0078 2.5337 1.7141 1.7141 1.4446 1.4446 1.2683 1.2683
1.2809 0.3096 0.4661 0.4661 0.8803 0.8803 1.0767 1.0767 1.0010 1.0010
0.8492 0.8113 0.8113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21404.18637428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26582731
PAW double counting = 18964.63805341 -18820.17482434
entropy T*S EENTRO = 0.03930761
eigenvalues EBANDS = -2154.82417914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47412539 eV
energy without entropy = -383.51343301 energy(sigma->0) = -383.48722793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3162997E-04 (-0.1037185E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1504493 magnetization
Broyden mixing:
rms(total) = 0.12834E-03 rms(broyden)= 0.12799E-03
rms(prec ) = 0.15122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7566
8.7360 5.5880 3.1464 2.4307 2.0570 2.0570 1.6956 1.6956 1.4839 1.3071
1.3071 0.3096 0.4661 0.4661 0.8795 0.8795 1.0583 1.0583 1.0652 1.0652
0.9081 0.9081 0.7946 0.7946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21404.18586421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26569118
PAW double counting = 18964.44589129 -18819.98263614
entropy T*S EENTRO = 0.03930120
eigenvalues EBANDS = -2154.82460437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47415702 eV
energy without entropy = -383.51345822 energy(sigma->0) = -383.48725742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4224825E-04 (-0.2179743E-06)
number of electron 183.9999953 magnetization
augmentation part 6.1504744 magnetization
Broyden mixing:
rms(total) = 0.19388E-03 rms(broyden)= 0.19359E-03
rms(prec ) = 0.20604E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7674
8.8556 5.7805 3.7285 2.4284 2.4284 2.1502 1.4842 1.4842 1.3363 1.3363
1.2954 1.2954 0.3096 0.4661 0.4661 0.8794 0.8794 1.0552 1.0552 1.0255
1.0255 0.9124 0.9124 0.7978 0.7978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21404.18903710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26572443
PAW double counting = 18964.28105557 -18819.81780531
entropy T*S EENTRO = 0.03929563
eigenvalues EBANDS = -2154.82149653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47419927 eV
energy without entropy = -383.51349490 energy(sigma->0) = -383.48729781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1144177E-04 (-0.7556965E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1504627 magnetization
Broyden mixing:
rms(total) = 0.14416E-03 rms(broyden)= 0.14410E-03
rms(prec ) = 0.15237E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7532
8.8592 5.9150 3.8989 2.5228 2.3469 2.3469 1.3967 1.3967 1.4783 1.4783
1.3249 1.3249 0.3096 0.4661 0.4661 0.8784 0.8784 1.0239 1.0239 1.0170
1.0170 0.9222 0.9222 0.8036 0.8036 0.7606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21404.18947606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26582363
PAW double counting = 18964.28070920 -18819.81748773
entropy T*S EENTRO = 0.03929514
eigenvalues EBANDS = -2154.82113893
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47421071 eV
energy without entropy = -383.51350585 energy(sigma->0) = -383.48730909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4599890E-05 (-0.6992293E-07)
number of electron 183.9999953 magnetization
augmentation part 6.1504627 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15068.52635844
-Hartree energ DENC = -21404.18860308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26586443
PAW double counting = 18964.35259611 -18819.88937752
entropy T*S EENTRO = 0.03929523
eigenvalues EBANDS = -2154.82205452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47421531 eV
energy without entropy = -383.51351054 energy(sigma->0) = -383.48731372
--------------------------------------------------------------------------------------------------------
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 -57.6078 2 -57.5341 3 -57.8998 4 -57.7085 5 -57.5872
6 -58.0397 7 -93.1808 8 -93.4550 9 -93.2802 10 -93.0034
11 -92.9560 12 -93.2353 13 -93.6043 14 -93.3060 15 -93.0379
16 -93.1868 17 -79.4811 18 -79.9122 19 -80.4072 20 -80.1574
21 -79.5520 22 -79.9359 23 -80.5130 24 -80.2911 25 -72.1645
26 -72.3499 27 -72.4940 28 -72.1701 29 -72.6704 30 -72.3748
31 -41.7151 32 -41.6365 33 -43.5301 34 -41.3453 35 -41.2918
36 -41.3740 37 -41.7156 38 -41.7707 39 -41.7004 40 -44.7556
41 -44.5837 42 -40.0418 43 -39.9439 44 -40.0070 45 -40.0055
46 -39.9167 47 -39.9905 48 -43.0633 49 -43.0810 50 -43.1869
51 -43.2053 52 -41.8378 53 -41.7388 54 -43.6361 55 -41.4938
56 -41.4258 57 -41.4883 58 -41.8230 59 -41.8764 60 -41.8098
61 -44.8240 62 -44.7274 63 -40.0650 64 -40.0387 65 -40.0963
66 -40.0640 67 -40.1466 68 -40.1613 69 -43.3336 70 -43.2953
71 -43.1465 72 -43.1672
E-fermi : -5.3397 XC(G=0): -1.0367 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0724 2.00000
2 -24.9237 2.00000
3 -24.5085 2.00000
4 -24.4185 2.00000
5 -24.2654 2.00000
6 -24.2067 2.00000
7 -23.7371 2.00000
8 -23.6842 2.00000
9 -20.8327 2.00000
10 -20.6763 2.00000
11 -20.5643 2.00000
12 -20.4935 2.00000
13 -19.8219 2.00000
14 -19.7220 2.00000
15 -17.3478 2.00000
16 -17.2517 2.00000
17 -16.8773 2.00000
18 -16.7385 2.00000
19 -16.4501 2.00000
20 -16.3443 2.00000
21 -13.7544 2.00000
22 -13.7344 2.00000
23 -13.4696 2.00000
24 -13.3359 2.00000
25 -13.0288 2.00000
26 -12.9674 2.00000
27 -12.5435 2.00000
28 -12.4221 2.00000
29 -12.4160 2.00000
30 -12.3324 2.00000
31 -11.8319 2.00000
32 -11.7578 2.00000
33 -11.7090 2.00000
34 -11.6060 2.00000
35 -11.5594 2.00000
36 -11.4756 2.00000
37 -10.7372 2.00000
38 -10.6336 2.00000
39 -10.3290 2.00000
40 -10.2815 2.00000
41 -10.0698 2.00000
42 -9.9988 2.00000
43 -9.8922 2.00000
44 -9.8197 2.00000
45 -9.8138 2.00000
46 -9.7902 2.00000
47 -9.7259 2.00000
48 -9.6567 2.00000
49 -9.5401 2.00000
50 -9.5031 2.00000
51 -9.3920 2.00000
52 -9.3470 2.00000
53 -9.2541 2.00000
54 -9.1829 2.00000
55 -9.1632 2.00000
56 -9.1119 2.00000
57 -8.8499 2.00000
58 -8.8109 2.00000
59 -8.7654 2.00000
60 -8.6966 2.00000
61 -8.6408 2.00000
62 -8.4841 2.00000
63 -8.3280 2.00000
64 -8.2586 2.00000
65 -8.2349 2.00000
66 -8.1469 2.00000
67 -8.0390 2.00000
68 -8.0108 2.00000
69 -7.8578 2.00000
70 -7.7952 2.00000
71 -7.7466 2.00000
72 -7.5610 2.00000
73 -7.4864 2.00000
74 -7.4035 2.00000
75 -7.3241 2.00000
76 -7.2538 2.00000
77 -7.2135 2.00000
78 -7.1437 2.00000
79 -7.0807 2.00000
80 -7.0164 2.00000
81 -6.8867 2.00000
82 -6.8476 2.00000
83 -6.7326 2.00000
84 -6.6454 2.00000
85 -6.2796 2.00000
86 -6.2547 2.00000
87 -6.0466 2.00001
88 -6.0323 2.00001
89 -5.8425 2.00218
90 -5.5671 2.06822
91 -5.5258 2.03262
92 -5.4735 1.89697
93 -0.9478 -0.00000
94 -0.7164 -0.00000
95 -0.5685 -0.00000
96 -0.4667 -0.00000
97 -0.2909 -0.00000
98 -0.2738 -0.00000
99 -0.1139 -0.00000
100 -0.0370 -0.00000
101 0.0347 0.00000
102 0.1856 0.00000
103 0.2118 0.00000
104 0.2387 0.00000
105 0.2908 0.00000
106 0.3481 0.00000
107 0.4095 0.00000
108 0.4261 0.00000
109 0.4772 0.00000
110 0.4937 0.00000
111 0.5318 0.00000
112 0.5750 0.00000
113 0.6143 0.00000
114 0.6642 0.00000
115 0.7110 0.00000
116 0.7150 0.00000
117 0.7455 0.00000
118 0.7730 0.00000
119 0.8201 0.00000
120 0.8403 0.00000
121 0.8543 0.00000
122 0.8843 0.00000
123 0.9139 0.00000
124 0.9257 0.00000
125 0.9923 0.00000
126 1.0162 0.00000
127 1.0569 0.00000
128 1.0698 0.00000
129 1.0910 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.665 -0.008 0.010
0.010 0.014 0.004 8.440 0.002 -0.008 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.269 -3.082 0.019 -0.194 -0.116 0.002 -0.030 -0.018
-3.082 1.332 -0.013 0.156 0.085 -0.001 0.017 0.010
0.019 -0.013 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.006 1.600 -0.007 0.005 0.128 0.002
-0.116 0.085 0.003 -0.007 1.594 -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 3079.27243 5608.62622 6380.61548 1064.53296 1074.40991 -932.04053
Hartree 5150.71090 7633.85128 8619.60645 840.88078 911.20507 -888.57708
E(xc) -724.17046 -723.66873 -724.21835 0.67331 0.40381 0.01369
Local -10210.96166-15204.60221-17004.86421 -1863.14280 -1972.64696 1833.18393
n-local -63.47259 -63.73640 -66.35989 0.28170 0.52434 1.06605
augment 10.07259 9.31229 11.91673 -2.13947 -0.58749 -0.50233
Kinetic 2734.82837 2717.35231 2759.34636 -41.77108 -13.42359 -12.94504
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9576623 -10.1024897 -11.1946895 -0.6845944 -0.1149124 0.1986915
in kB -1.9506798 -1.7984422 -1.9928753 -0.1218713 -0.0204567 0.0353710
external PRESSURE = -1.9139991 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.757E+02 0.498E+02 -.667E+02 -.728E+02 -.499E+02 0.658E+02 -.298E+01 0.677E-01 0.909E+00 0.121E-03 0.107E-03 0.787E-04
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-.319E+02 0.102E+03 -.195E+02 0.317E+02 -.109E+03 0.175E+02 0.276E+00 0.782E+01 0.200E+01 0.293E-05 0.797E-04 0.663E-04
0.369E+02 -.151E+02 0.303E+02 -.397E+02 0.183E+02 -.336E+02 0.286E+01 -.329E+01 0.330E+01 0.506E-04 -.115E-05 0.370E-04
0.119E+02 -.832E+01 -.750E+02 -.121E+02 0.104E+02 0.799E+02 0.224E+00 -.214E+01 -.494E+01 0.249E-04 0.706E-06 -.123E-04
0.443E+02 0.627E+02 -.200E+02 -.469E+02 -.676E+02 0.202E+02 0.254E+01 0.475E+01 -.218E+00 0.371E-04 0.507E-04 0.300E-04
0.371E+02 0.762E+02 0.160E+02 -.385E+02 -.814E+02 -.164E+02 0.142E+01 0.518E+01 0.339E+00 -.916E-05 -.110E-03 0.122E-04
0.359E+02 -.721E+01 0.681E+02 -.373E+02 0.955E+01 -.727E+02 0.142E+01 -.233E+01 0.460E+01 -.212E-04 0.101E-03 -.117E-03
0.577E+02 0.388E+01 -.235E+02 -.608E+02 -.166E+01 0.274E+02 0.304E+01 -.222E+01 -.386E+01 -.571E-04 0.886E-04 0.123E-03
-.218E+02 0.127E+03 -.137E+02 0.226E+02 -.135E+03 0.136E+02 -.776E+00 0.826E+01 0.886E-01 0.695E-05 -.130E-03 0.264E-04
0.159E+02 0.302E+02 0.111E+03 -.191E+02 -.311E+02 -.119E+03 0.318E+01 0.810E+00 0.764E+01 -.234E-04 0.175E-04 -.233E-04
-.571E+02 0.214E+02 -.399E+02 0.585E+02 -.227E+02 0.423E+02 -.136E+01 0.125E+01 -.248E+01 -.456E-04 0.574E-04 -.222E-05
-.698E+02 0.195E+01 0.335E+02 0.717E+02 -.197E+01 -.359E+02 -.198E+01 0.216E-01 0.237E+01 -.590E-04 0.472E-04 0.372E-04
0.112E+02 -.516E+02 -.265E+02 -.129E+02 0.541E+02 0.267E+02 0.168E+01 -.254E+01 -.275E+00 0.468E-04 -.660E-04 -.443E-04
0.114E+01 0.139E+02 -.521E+02 -.217E+01 -.161E+02 0.540E+02 0.103E+01 0.218E+01 -.194E+01 0.297E-04 0.309E-04 -.629E-04
0.250E+02 -.349E+02 0.142E+01 -.280E+02 0.349E+02 -.118E+01 0.298E+01 0.989E-02 -.237E+00 0.439E-04 -.282E-04 0.279E-04
-.230E+02 -.647E+02 0.686E+00 0.240E+02 0.675E+02 -.154E+00 -.102E+01 -.286E+01 -.542E+00 -.518E-05 -.762E-04 0.322E-04
0.186E+02 0.327E+02 0.659E+02 -.220E+02 -.379E+02 -.691E+02 0.347E+01 0.533E+01 0.320E+01 -.627E-04 -.882E-04 -.156E-04
-.892E+02 -.247E+02 0.532E+02 0.956E+02 0.252E+02 -.557E+02 -.658E+01 -.553E+00 0.258E+01 0.752E-04 -.871E-05 0.389E-05
-.786E+02 0.420E+02 -.381E+02 0.833E+02 -.474E+02 0.402E+02 -.454E+01 0.531E+01 -.203E+01 -.206E-03 0.163E-03 -.962E-04
-.674E+02 -.733E+02 0.139E+02 0.711E+02 0.791E+02 -.167E+02 -.360E+01 -.566E+01 0.283E+01 -.178E-03 -.216E-03 0.678E-04
-----------------------------------------------------------------------------------------------
-.424E+02 0.223E+02 0.926E+02 0.426E-13 0.270E-12 -.824E-12 0.424E+02 -.222E+02 -.926E+02 0.395E-02 0.781E-03 0.431E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.69948 10.81151 6.34102 -0.006667 0.008599 -0.007723
11.07766 8.63200 8.53743 0.002628 0.000059 -0.002334
13.82013 10.51429 6.18190 0.060696 -0.019225 -0.012908
17.55923 6.84218 4.63803 0.008002 0.008225 -0.007534
15.64625 7.67590 6.94416 0.005785 -0.034201 0.007906
15.25390 4.84782 4.01454 0.004136 0.003980 0.002443
10.12819 10.15120 8.00621 -0.060926 -0.021467 -0.000135
12.35246 11.66032 6.27626 -0.041274 0.017179 0.001006
6.97005 9.82406 8.34601 -0.053098 -0.013721 0.018236
5.30069 8.16286 10.19619 -0.003199 0.003755 -0.015633
6.84981 6.84893 7.85807 -0.008267 0.014161 0.006465
17.41724 7.51118 6.39352 0.063262 -0.062604 -0.001673
17.08073 5.06105 4.36874 0.009054 -0.023258 -0.001145
19.40772 9.91049 6.89654 -0.023348 -0.056239 0.029103
19.13679 12.08468 8.95794 0.076724 0.028216 0.085133
18.22543 12.60403 6.11849 -0.046883 0.024535 0.067140
10.22585 11.35636 9.13496 0.018499 0.021965 0.001821
8.53852 9.71222 7.88730 0.111482 0.016026 -0.014937
12.40511 12.54141 7.70483 -0.018584 0.027002 0.024133
12.36499 12.67385 4.95917 -0.029729 0.059367 -0.038938
18.27716 6.53103 7.41288 0.039324 0.010193 0.005531
18.09421 9.01333 6.46678 0.033485 0.047112 0.005690
17.53956 4.28747 5.78266 -0.000702 0.015205 -0.006155
17.97252 4.32001 3.17052 0.000956 0.009825 0.019102
6.38175 8.24900 8.81807 -0.001634 0.005376 0.002028
6.88570 7.09784 6.15456 0.009249 0.001288 0.002049
3.87495 9.12958 10.08818 0.011791 0.006089 0.012988
18.94130 11.53065 7.30264 -0.010223 -0.000098 -0.047669
18.55542 12.22272 4.47220 0.145639 -0.133227 -0.183719
20.72360 12.48062 9.50282 -0.291010 -0.043250 0.024399
10.68628 10.00293 5.59022 0.005923 0.004595 0.002289
9.95145 11.55410 6.01064 -0.021742 -0.002074 -0.000930
10.93950 11.99983 8.93928 -0.016956 -0.015890 0.003684
10.97781 7.81193 7.81004 -0.000447 -0.001851 0.001505
10.69744 8.27067 9.50488 0.000129 -0.001457 0.002393
12.14921 8.85140 8.66160 -0.005328 -0.001300 -0.001348
14.78042 11.05567 6.17323 -0.027374 0.038234 -0.002237
13.78212 9.89512 5.27127 -0.039438 0.040831 -0.002640
13.84976 9.83149 7.04226 -0.065239 0.056707 0.017727
13.16196 13.12861 7.85807 0.002585 0.008574 0.001747
13.21673 12.84849 4.52985 -0.002928 0.005321 0.003540
6.79753 10.73686 9.51632 -0.003150 0.002485 0.000028
6.20530 10.35513 7.18036 -0.006473 0.003582 -0.005437
4.91408 6.72859 10.31793 0.001949 0.001440 0.005251
5.99192 8.64963 11.42418 0.004588 0.005010 0.006368
8.22713 6.41544 8.23211 0.006792 -0.004287 -0.002988
5.85572 5.78111 8.16308 -0.000959 -0.004014 -0.000248
7.67928 7.57672 5.73540 -0.003055 0.000940 -0.002316
6.03157 7.31023 5.64455 -0.009127 0.005859 -0.005905
3.86968 10.08165 10.44464 0.000258 -0.006011 -0.006610
3.19515 9.01010 9.34152 -0.000666 0.000929 -0.000046
16.97680 7.47704 3.94801 0.002819 -0.000258 0.004492
18.61910 6.94451 4.34371 -0.003332 -0.000557 0.000002
18.22846 5.58900 7.15035 0.006117 -0.025427 -0.002499
15.07779 8.33043 6.27454 0.018175 -0.024767 -0.062637
15.60269 8.11457 7.95162 0.014431 -0.013953 0.041854
15.13600 6.70395 6.97834 0.011172 -0.097856 0.025643
14.97425 3.78574 3.94492 0.005471 -0.007154 0.002642
14.97639 5.33087 3.06400 -0.004530 -0.001545 0.000263
14.64126 5.30554 4.80579 -0.000280 -0.003221 0.004398
17.61992 3.32068 5.74907 0.006932 -0.003039 -0.004201
17.57634 4.23981 2.28984 -0.003329 -0.000804 -0.012355
20.06782 9.33481 8.10730 -0.005841 0.006444 -0.018670
20.35872 9.90245 5.74751 0.004114 0.001586 -0.017121
18.31087 13.32687 9.05863 0.007993 -0.015768 -0.017711
18.64545 11.02510 9.88507 0.004781 0.003512 -0.026002
16.73204 12.58815 6.23240 0.009114 0.003257 -0.000965
18.73366 13.98164 6.38921 -0.002088 -0.011246 -0.010157
18.06629 11.44827 4.02198 0.041410 0.102498 0.057506
19.50841 12.29047 4.10814 -0.168277 -0.004021 0.073963
21.35953 11.73825 9.77047 0.116340 -0.110896 0.040171
21.22672 13.26007 9.09634 0.114301 0.144725 -0.067116
-----------------------------------------------------------------------------------
total drift: 0.010617 0.044345 0.000601
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4742153136 eV
energy without entropy= -383.5135105440 energy(sigma->0) = -383.48731372
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.179
2 0.672 1.504 0.017 2.194
3 0.673 1.508 0.017 2.198
4 0.672 1.491 0.013 2.177
5 0.673 1.512 0.017 2.203
6 0.672 1.504 0.017 2.193
7 0.666 0.958 0.333 1.958
8 0.672 0.964 0.320 1.956
9 0.675 0.966 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.896
12 0.667 0.962 0.336 1.965
13 0.672 0.958 0.317 1.947
14 0.674 0.966 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.950 0.010 4.202
20 1.245 2.944 0.011 4.200
21 1.245 2.947 0.011 4.203
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.200 0.006 3.179
29 0.963 2.231 0.014 3.208
30 0.963 2.241 0.014 3.218
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 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.163 0.002 0.000 0.165
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.167
--------------------------------------------------
tot 33.10 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 1508458. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7980. 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): 315.599
User time (sec): 311.083
System time (sec): 4.515
Elapsed time (sec): 315.658
Maximum memory used (kb): 2889152.
Average memory used (kb): N/A
Minor page faults: 249072
Major page faults: 0
Voluntary context switches: 3444