iterations/neb0_image03_iter3_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 00:12:35
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 0.353 0.550 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.366 0.441 0.569- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.457 0.535 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.589 0.332 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.525 0.375 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.512 0.233 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.334 0.517 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.408 0.592 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.229 0.501 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.173 0.418 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.225 0.352 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.584 0.366 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.573 0.243 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.651 0.486 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.642 0.595 0.598- 66 1.49 65 1.50 30 1.72 28 1.76
16 0.611 0.621 0.409- 68 1.49 67 1.49 29 1.73 28 1.75
17 0.337 0.578 0.608- 33 0.98 7 1.65
18 0.281 0.495 0.525- 9 1.64 7 1.65
19 0.410 0.637 0.513- 40 0.97 8 1.68
20 0.409 0.643 0.330- 41 0.97 8 1.66
21 0.613 0.317 0.495- 54 0.98 12 1.66
22 0.607 0.441 0.432- 14 1.65 12 1.65
23 0.588 0.205 0.386- 61 0.97 13 1.68
24 0.603 0.206 0.212- 62 0.97 13 1.67
25 0.209 0.422 0.587- 9 1.75 10 1.75 11 1.76
26 0.226 0.365 0.410- 48 1.02 49 1.02 11 1.72
27 0.125 0.466 0.672- 50 1.02 51 1.02 10 1.73
28 0.635 0.567 0.487- 14 1.74 16 1.75 15 1.76
29 0.622 0.601 0.298- 70 1.02 69 1.02 16 1.73
30 0.694 0.614 0.634- 71 1.02 72 1.02 15 1.72
31 0.353 0.510 0.372- 1 1.10
32 0.328 0.587 0.400- 1 1.10
33 0.361 0.610 0.595- 17 0.98
34 0.362 0.400 0.520- 2 1.10
35 0.353 0.423 0.633- 2 1.10
36 0.401 0.452 0.577- 2 1.10
37 0.489 0.562 0.411- 3 1.10
38 0.456 0.504 0.351- 3 1.10
39 0.458 0.501 0.469- 3 1.10
40 0.435 0.666 0.523- 19 0.97
41 0.437 0.652 0.301- 20 0.97
42 0.223 0.547 0.634- 9 1.49
43 0.203 0.527 0.478- 9 1.49
44 0.160 0.346 0.687- 10 1.49
45 0.196 0.442 0.761- 10 1.49
46 0.271 0.330 0.548- 11 1.49
47 0.191 0.299 0.544- 11 1.49
48 0.252 0.389 0.382- 26 1.02
49 0.197 0.375 0.376- 26 1.02
50 0.125 0.514 0.696- 27 1.02
51 0.103 0.460 0.622- 27 1.02
52 0.570 0.364 0.264- 4 1.10
53 0.624 0.338 0.290- 4 1.10
54 0.611 0.270 0.477- 21 0.98
55 0.506 0.408 0.419- 5 1.10
56 0.524 0.396 0.531- 5 1.10
57 0.508 0.326 0.466- 5 1.10
58 0.503 0.180 0.264- 6 1.10
59 0.503 0.257 0.205- 6 1.10
60 0.492 0.256 0.321- 6 1.10
61 0.591 0.156 0.384- 23 0.97
62 0.590 0.202 0.153- 24 0.97
63 0.673 0.457 0.541- 14 1.49
64 0.682 0.485 0.384- 14 1.49
65 0.614 0.657 0.605- 15 1.50
66 0.625 0.542 0.660- 15 1.49
67 0.562 0.620 0.416- 16 1.49
68 0.628 0.689 0.427- 16 1.49
69 0.606 0.563 0.269- 29 1.02
70 0.654 0.605 0.275- 29 1.02
71 0.716 0.577 0.652- 30 1.02
72 0.711 0.653 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)
0.352960820 0.550271170 0.422144700
0.365553480 0.441294700 0.568618270
0.457255960 0.534805800 0.411707800
0.589017980 0.332405210 0.309719530
0.524988060 0.374647800 0.463302910
0.512164630 0.232708820 0.268162480
0.333875020 0.517236600 0.533229900
0.408175140 0.592411140 0.417979470
0.228646910 0.500856670 0.555914540
0.172973490 0.417842830 0.679115980
0.224602590 0.352179160 0.523356540
0.584219600 0.365895940 0.426712710
0.573061140 0.243294250 0.291762810
0.650632850 0.485800420 0.460443440
0.641588130 0.594596110 0.597955830
0.611177540 0.620585650 0.408525220
0.337159960 0.577540440 0.608480230
0.281023990 0.495298780 0.525265480
0.409799170 0.636789070 0.513061450
0.408509910 0.643292440 0.330184440
0.612871980 0.316893130 0.494713080
0.606892250 0.441045660 0.431696570
0.588325530 0.204680300 0.386067390
0.602767530 0.206308770 0.211921080
0.209018230 0.422166010 0.587321460
0.225835830 0.364538030 0.409770040
0.125467230 0.466161570 0.672001360
0.635050390 0.566919780 0.487078750
0.622271880 0.601466250 0.298254640
0.694299280 0.614255990 0.633908320
0.352500860 0.509830500 0.372126400
0.328017040 0.587426470 0.400162450
0.360937010 0.609669750 0.595425350
0.362223460 0.400296700 0.520112900
0.352872140 0.423238120 0.633112800
0.401258790 0.452270600 0.576901800
0.489040140 0.562434830 0.410930670
0.455830160 0.504196020 0.350724640
0.458217430 0.500639160 0.469120430
0.435039720 0.666112270 0.523356490
0.436852750 0.652084110 0.301412440
0.222877500 0.546536910 0.633895900
0.203140220 0.527438770 0.478179180
0.160086750 0.346109930 0.687304860
0.196013380 0.442155690 0.761071810
0.270542040 0.330462960 0.548286240
0.191482180 0.298736030 0.543663200
0.252266420 0.388523680 0.381829690
0.197359750 0.375190590 0.375767870
0.125274770 0.513738080 0.695763270
0.102797680 0.460207950 0.622220310
0.569596460 0.364161090 0.263757940
0.624340210 0.337537030 0.290117660
0.611312250 0.269754600 0.477228270
0.505881760 0.407609440 0.418777100
0.523764350 0.396139060 0.530837990
0.508196690 0.325748300 0.465700840
0.502827480 0.179593500 0.263508560
0.502927080 0.256876440 0.204792930
0.491740130 0.255620630 0.320891440
0.591009060 0.156330620 0.383820560
0.589570970 0.202300000 0.153181200
0.672618400 0.457038740 0.540989860
0.682339100 0.485427600 0.383708580
0.614071550 0.656725680 0.604514670
0.625221500 0.541543600 0.659723560
0.561508060 0.619679980 0.416093410
0.628167830 0.689355280 0.426586580
0.605939940 0.562771830 0.268799500
0.653928520 0.604852700 0.274523030
0.715735240 0.577171700 0.651925010
0.711318680 0.653400920 0.606862520
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)
0.35296082 0.55027117 0.42214470
0.36555348 0.44129470 0.56861827
0.45725596 0.53480580 0.41170780
0.58901798 0.33240521 0.30971953
0.52498806 0.37464780 0.46330291
0.51216463 0.23270882 0.26816248
0.33387502 0.51723660 0.53322990
0.40817514 0.59241114 0.41797947
0.22864691 0.50085667 0.55591454
0.17297349 0.41784283 0.67911598
0.22460259 0.35217916 0.52335654
0.58421960 0.36589594 0.42671271
0.57306114 0.24329425 0.29176281
0.65063285 0.48580042 0.46044344
0.64158813 0.59459611 0.59795583
0.61117754 0.62058565 0.40852522
0.33715996 0.57754044 0.60848023
0.28102399 0.49529878 0.52526548
0.40979917 0.63678907 0.51306145
0.40850991 0.64329244 0.33018444
0.61287198 0.31689313 0.49471308
0.60689225 0.44104566 0.43169657
0.58832553 0.20468030 0.38606739
0.60276753 0.20630877 0.21192108
0.20901823 0.42216601 0.58732146
0.22583583 0.36453803 0.40977004
0.12546723 0.46616157 0.67200136
0.63505039 0.56691978 0.48707875
0.62227188 0.60146625 0.29825464
0.69429928 0.61425599 0.63390832
0.35250086 0.50983050 0.37212640
0.32801704 0.58742647 0.40016245
0.36093701 0.60966975 0.59542535
0.36222346 0.40029670 0.52011290
0.35287214 0.42323812 0.63311280
0.40125879 0.45227060 0.57690180
0.48904014 0.56243483 0.41093067
0.45583016 0.50419602 0.35072464
0.45821743 0.50063916 0.46912043
0.43503972 0.66611227 0.52335649
0.43685275 0.65208411 0.30141244
0.22287750 0.54653691 0.63389590
0.20314022 0.52743877 0.47817918
0.16008675 0.34610993 0.68730486
0.19601338 0.44215569 0.76107181
0.27054204 0.33046296 0.54828624
0.19148218 0.29873603 0.54366320
0.25226642 0.38852368 0.38182969
0.19735975 0.37519059 0.37576787
0.12527477 0.51373808 0.69576327
0.10279768 0.46020795 0.62222031
0.56959646 0.36416109 0.26375794
0.62434021 0.33753703 0.29011766
0.61131225 0.26975460 0.47722827
0.50588176 0.40760944 0.41877710
0.52376435 0.39613906 0.53083799
0.50819669 0.32574830 0.46570084
0.50282748 0.17959350 0.26350856
0.50292708 0.25687644 0.20479293
0.49174013 0.25562063 0.32089144
0.59100906 0.15633062 0.38382056
0.58957097 0.20230000 0.15318120
0.67261840 0.45703874 0.54098986
0.68233910 0.48542760 0.38370858
0.61407155 0.65672568 0.60451467
0.62522150 0.54154360 0.65972356
0.56150806 0.61967998 0.41609341
0.62816783 0.68935528 0.42658658
0.60593994 0.56277183 0.26879950
0.65392852 0.60485270 0.27452303
0.71573524 0.57717170 0.65192501
0.71131868 0.65340092 0.60686252
position of ions in cartesian coordinates (Angst):
10.58882460 11.00542340 6.33217050
10.96660440 8.82589400 8.52927405
13.71767880 10.69611600 6.17561700
17.67053940 6.64810420 4.64579295
15.74964180 7.49295600 6.94954365
15.36493890 4.65417640 4.02243720
10.01625060 10.34473200 7.99844850
12.24525420 11.84822280 6.26969205
6.85940730 10.01713340 8.33871810
5.18920470 8.35685660 10.18673970
6.73807770 7.04358320 7.85034810
17.52658800 7.31791880 6.40069065
17.19183420 4.86588500 4.37644215
19.51898550 9.71600840 6.90665160
19.24764390 11.89192220 8.96933745
18.33532620 12.41171300 6.12787830
10.11479880 11.55080880 9.12720345
8.43071970 9.90597560 7.87898220
12.29397510 12.73578140 7.69592175
12.25529730 12.86584880 4.95276660
18.38615940 6.33786260 7.42069620
18.20676750 8.82091320 6.47544855
17.64976590 4.09360600 5.79101085
18.08302590 4.12617540 3.17881620
6.27054690 8.44332020 8.80982190
6.77507490 7.29076060 6.14655060
3.76401690 9.32323140 10.08002040
19.05151170 11.33839560 7.30618125
18.66815640 12.02932500 4.47381960
20.82897840 12.28511980 9.50862480
10.57502580 10.19661000 5.58189600
9.84051120 11.74852940 6.00243675
10.82811030 12.19339500 8.93138025
10.86670380 8.00593400 7.80169350
10.58616420 8.46476240 9.49669200
12.03776370 9.04541200 8.65352700
14.67120420 11.24869660 6.16396005
13.67490480 10.08392040 5.26086960
13.74652290 10.01278320 7.03680645
13.05119160 13.32224540 7.85034735
13.10558250 13.04168220 4.52118660
6.68632500 10.93073820 9.50843850
6.09420660 10.54877540 7.17268770
4.80260250 6.92219860 10.30957290
5.88040140 8.84311380 11.41607715
8.11626120 6.60925920 8.22429360
5.74446540 5.97472060 8.15494800
7.56799260 7.77047360 5.72744535
5.92079250 7.50381180 5.63651805
3.75824310 10.27476160 10.43644905
3.08393040 9.20415900 9.33330465
17.08789380 7.28322180 3.95636910
18.73020630 6.75074060 4.35176490
18.33936750 5.39509200 7.15842405
15.17645280 8.15218880 6.28165650
15.71293050 7.92278120 7.96256985
15.24590070 6.51496600 6.98551260
15.08482440 3.59187000 3.95262840
15.08781240 5.13752880 3.07189395
14.75220390 5.11241260 4.81337160
17.73027180 3.12661240 5.75730840
17.68712910 4.04600000 2.29771800
20.17855200 9.14077480 8.11484790
20.47017300 9.70855200 5.75562870
18.42214650 13.13451360 9.06772005
18.75664500 10.83087200 9.89585340
16.84524180 12.39359960 6.24140115
18.84503490 13.78710560 6.39879870
18.17819820 11.25543660 4.03199250
19.61785560 12.09705400 4.11784545
21.47205720 11.54343400 9.77887515
21.33956040 13.06801840 9.10293780
--------------------------------------------------------------------------------------------------------
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 1508471. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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 2396
Maximum index for augmentation-charges 4254 (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) : 0.1618448E+04 (-0.4227507E+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 = 14648.84090782
-Hartree energ DENC = -20167.26113671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68217603
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02801092
eigenvalues EBANDS = -932.63628438
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1618.44760402 eV
energy without entropy = 1618.47561494 energy(sigma->0) = 1618.45694099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320895E+04 (-0.1243592E+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 = 14648.84090782
-Hartree energ DENC = -20167.26113671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68217603
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05061082
eigenvalues EBANDS = -2253.61032013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.55219001 eV
energy without entropy = 297.50157919 energy(sigma->0) = 297.53531973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6549263E+03 (-0.6513111E+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 = 14648.84090782
-Hartree energ DENC = -20167.26113671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68217603
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01727782
eigenvalues EBANDS = -2908.50333183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.37415468 eV
energy without entropy = -357.39143251 energy(sigma->0) = -357.37991396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7604303E+02 (-0.7572418E+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 = 14648.84090782
-Hartree energ DENC = -20167.26113671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68217603
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03043032
eigenvalues EBANDS = -2984.55951137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.41718173 eV
energy without entropy = -433.44761205 energy(sigma->0) = -433.42732517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1738326E+01 (-0.1736126E+01)
number of electron 183.9999957 magnetization
augmentation part 8.2979746 magnetization
Broyden mixing:
rms(total) = 0.42681E+01 rms(broyden)= 0.42656E+01
rms(prec ) = 0.44286E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20167.26113671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68217603
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03066585
eigenvalues EBANDS = -2986.29807242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.15550725 eV
energy without entropy = -435.18617310 energy(sigma->0) = -435.16572920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606301E+02 (-0.1514374E+02)
number of electron 183.9999959 magnetization
augmentation part 6.3936513 magnetization
Broyden mixing:
rms(total) = 0.20832E+01 rms(broyden)= 0.20824E+01
rms(prec ) = 0.21210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1474
1.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20594.42654068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04971942
PAW double counting = 10128.12802329 -9982.64766529
entropy T*S EENTRO = 0.04502867
eigenvalues EBANDS = -2533.32368023
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09250139 eV
energy without entropy = -389.13753006 energy(sigma->0) = -389.10751094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3494225E+01 (-0.1238446E+01)
number of electron 183.9999958 magnetization
augmentation part 6.1020206 magnetization
Broyden mixing:
rms(total) = 0.10439E+01 rms(broyden)= 0.10436E+01
rms(prec ) = 0.10692E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
1.2872 1.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20733.95478141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.22254593
PAW double counting = 15022.66151255 -14877.89395331
entropy T*S EENTRO = 0.04737879
eigenvalues EBANDS = -2397.76359212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59827617 eV
energy without entropy = -385.64565496 energy(sigma->0) = -385.61406910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1438112E+01 (-0.2763405E+00)
number of electron 183.9999958 magnetization
augmentation part 6.1975559 magnetization
Broyden mixing:
rms(total) = 0.43174E+00 rms(broyden)= 0.43166E+00
rms(prec ) = 0.45029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
2.2502 1.0701 1.0701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20804.71550074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.23146559
PAW double counting = 17256.39221937 -17111.83636854
entropy T*S EENTRO = 0.02097121
eigenvalues EBANDS = -2329.33556456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16016425 eV
energy without entropy = -384.18113546 energy(sigma->0) = -384.16715466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5804764E+00 (-0.6265679E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1694517 magnetization
Broyden mixing:
rms(total) = 0.98964E-01 rms(broyden)= 0.98877E-01
rms(prec ) = 0.11866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3888
2.2892 1.0209 1.0209 1.2240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20884.06365049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.36362464
PAW double counting = 18911.90175204 -18767.64304033
entropy T*S EENTRO = 0.03714132
eigenvalues EBANDS = -2253.25812842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57968782 eV
energy without entropy = -383.61682914 energy(sigma->0) = -383.59206826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5978672E-01 (-0.1460302E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1558592 magnetization
Broyden mixing:
rms(total) = 0.79968E-01 rms(broyden)= 0.79866E-01
rms(prec ) = 0.95109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
2.2495 1.3359 1.0075 1.0075 0.6707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20906.51741417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.02410230
PAW double counting = 19014.43646164 -18870.13827170
entropy T*S EENTRO = 0.04764117
eigenvalues EBANDS = -2231.45503376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51990110 eV
energy without entropy = -383.56754227 energy(sigma->0) = -383.53578149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1276848E-01 (-0.8103169E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1536491 magnetization
Broyden mixing:
rms(total) = 0.79496E-01 rms(broyden)= 0.79260E-01
rms(prec ) = 0.95110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2040
2.1985 1.4965 1.1301 1.1301 0.9196 0.3493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20915.01924476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16877961
PAW double counting = 18997.10034460 -18852.76157905
entropy T*S EENTRO = 0.04785504
eigenvalues EBANDS = -2223.12590149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50713262 eV
energy without entropy = -383.55498767 energy(sigma->0) = -383.52308430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1430236E-01 (-0.1447511E-01)
number of electron 183.9999958 magnetization
augmentation part 6.1555986 magnetization
Broyden mixing:
rms(total) = 0.58447E-01 rms(broyden)= 0.58125E-01
rms(prec ) = 0.72050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
2.2556 2.2556 1.0914 1.0914 0.9562 0.9562 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20926.47463436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37190205
PAW double counting = 18984.90771658 -18840.52156579
entropy T*S EENTRO = 0.05006746
eigenvalues EBANDS = -2211.90892961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49283026 eV
energy without entropy = -383.54289772 energy(sigma->0) = -383.50951941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1163432E-01 (-0.1018739E-01)
number of electron 183.9999958 magnetization
augmentation part 6.1545884 magnetization
Broyden mixing:
rms(total) = 0.65415E-01 rms(broyden)= 0.65173E-01
rms(prec ) = 0.75499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
2.2159 2.2159 1.1739 1.1739 0.9546 0.9546 0.2810 0.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20943.77346982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69700082
PAW double counting = 18980.96772160 -18836.53733937
entropy T*S EENTRO = 0.05284095
eigenvalues EBANDS = -2194.97056354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48119594 eV
energy without entropy = -383.53403689 energy(sigma->0) = -383.49880959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.4857573E-02 (-0.5534046E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1524100 magnetization
Broyden mixing:
rms(total) = 0.23268E-01 rms(broyden)= 0.22935E-01
rms(prec ) = 0.33908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
2.6617 2.6617 1.0597 1.0597 0.9918 0.9918 0.7612 0.2914 0.2914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20947.09433708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75928754
PAW double counting = 18984.78031789 -18840.34882195
entropy T*S EENTRO = 0.05216659
eigenvalues EBANDS = -2191.70756477
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47633837 eV
energy without entropy = -383.52850496 energy(sigma->0) = -383.49372723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2199753E-02 (-0.1067982E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1512109 magnetization
Broyden mixing:
rms(total) = 0.21607E-01 rms(broyden)= 0.21558E-01
rms(prec ) = 0.28501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
2.7999 2.6773 1.0949 1.0949 1.1190 1.1190 0.9652 0.6852 0.2836 0.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20959.64438260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94249135
PAW double counting = 18962.95786867 -18818.49616943
entropy T*S EENTRO = 0.05100393
eigenvalues EBANDS = -2179.37196346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47853813 eV
energy without entropy = -383.52954205 energy(sigma->0) = -383.49553943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8130908E-02 (-0.7478300E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1497307 magnetization
Broyden mixing:
rms(total) = 0.20454E-01 rms(broyden)= 0.20407E-01
rms(prec ) = 0.26169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2178
3.3023 2.5309 1.2448 1.2448 1.1424 1.1424 1.0048 0.6043 0.6043 0.2875
0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20965.93644010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00386795
PAW double counting = 18952.55378607 -18808.08810978
entropy T*S EENTRO = 0.05181522
eigenvalues EBANDS = -2173.15420182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48666903 eV
energy without entropy = -383.53848426 energy(sigma->0) = -383.50394077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.8908594E-02 (-0.3751500E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1488648 magnetization
Broyden mixing:
rms(total) = 0.11253E-01 rms(broyden)= 0.11181E-01
rms(prec ) = 0.15153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3109
3.9420 2.5420 1.8837 1.3321 1.0353 1.0353 1.0562 1.0562 0.7765 0.4959
0.2878 0.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20973.21986706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07338986
PAW double counting = 18942.60389669 -18798.13347588
entropy T*S EENTRO = 0.05123162
eigenvalues EBANDS = -2165.95336627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49557763 eV
energy without entropy = -383.54680924 energy(sigma->0) = -383.51265483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1265608E-01 (-0.4234614E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1482320 magnetization
Broyden mixing:
rms(total) = 0.13388E-01 rms(broyden)= 0.13355E-01
rms(prec ) = 0.15829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3375
4.3262 2.5002 2.1234 1.4400 1.0944 1.0944 1.0246 1.0246 0.8278 0.8278
0.5298 0.2875 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20980.59585973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12483506
PAW double counting = 18932.61389079 -18788.14245557
entropy T*S EENTRO = 0.05118966
eigenvalues EBANDS = -2158.64244733
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50823371 eV
energy without entropy = -383.55942336 energy(sigma->0) = -383.52529692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6713920E-02 (-0.1320433E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1486156 magnetization
Broyden mixing:
rms(total) = 0.82487E-02 rms(broyden)= 0.82186E-02
rms(prec ) = 0.95338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3365
4.6337 2.4277 2.4277 1.1534 1.1534 0.9134 0.9134 1.1298 1.1298 0.9728
0.7202 0.5606 0.2875 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20982.84437327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12852425
PAW double counting = 18931.93180859 -18787.45894025
entropy T*S EENTRO = 0.05198652
eigenvalues EBANDS = -2156.40656688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51494763 eV
energy without entropy = -383.56693414 energy(sigma->0) = -383.53227646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.3285106E-02 (-0.4145957E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1484228 magnetization
Broyden mixing:
rms(total) = 0.50905E-02 rms(broyden)= 0.50861E-02
rms(prec ) = 0.63679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4202
5.5869 2.4554 2.4554 1.4720 1.4720 1.2118 0.9851 0.9851 1.0213 1.0213
0.7463 0.7463 0.5688 0.2875 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20984.18332141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13674908
PAW double counting = 18933.98695670 -18789.51416424
entropy T*S EENTRO = 0.05151975
eigenvalues EBANDS = -2155.07858603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51823273 eV
energy without entropy = -383.56975248 energy(sigma->0) = -383.53540598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7088540E-02 (-0.7886303E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1486851 magnetization
Broyden mixing:
rms(total) = 0.29387E-02 rms(broyden)= 0.29254E-02
rms(prec ) = 0.36628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4504
6.3239 2.7553 2.3587 1.5349 1.5349 0.9913 0.9913 1.0390 1.0390 1.0406
1.0406 0.7055 0.7055 0.5706 0.2875 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20986.09295966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13363195
PAW double counting = 18935.91650318 -18791.44089419
entropy T*S EENTRO = 0.05153380
eigenvalues EBANDS = -2153.17574976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52532127 eV
energy without entropy = -383.57685507 energy(sigma->0) = -383.54249921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3159417E-02 (-0.1465740E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1485853 magnetization
Broyden mixing:
rms(total) = 0.28110E-02 rms(broyden)= 0.28061E-02
rms(prec ) = 0.33339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4548
6.6192 2.9438 2.3960 1.5100 1.5100 1.0360 1.0360 1.2191 1.0874 1.0874
0.9125 0.8495 0.6944 0.6944 0.5617 0.2875 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20986.74920745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13098109
PAW double counting = 18936.29917887 -18791.82349491
entropy T*S EENTRO = 0.05164119
eigenvalues EBANDS = -2152.52019290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52848069 eV
energy without entropy = -383.58012188 energy(sigma->0) = -383.54569442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2328567E-02 (-0.9709991E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1484906 magnetization
Broyden mixing:
rms(total) = 0.17962E-02 rms(broyden)= 0.17958E-02
rms(prec ) = 0.22104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5345
7.2652 3.5173 2.1293 2.1293 1.4185 1.4185 1.0540 1.0540 1.1178 1.1178
0.9921 0.8965 0.8965 0.7352 0.7352 0.5687 0.2875 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20987.03929829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12760441
PAW double counting = 18937.25874484 -18792.78331262
entropy T*S EENTRO = 0.05162757
eigenvalues EBANDS = -2152.22878859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53080926 eV
energy without entropy = -383.58243683 energy(sigma->0) = -383.54801845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2730317E-02 (-0.1527256E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1483899 magnetization
Broyden mixing:
rms(total) = 0.10649E-02 rms(broyden)= 0.10633E-02
rms(prec ) = 0.12794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5845
7.7001 3.9815 2.3738 2.3738 1.3832 1.3832 1.0703 1.0703 1.1249 1.1249
1.0377 1.0377 0.9316 0.9316 0.7200 0.7200 0.5665 0.2875 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20987.27836700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12157228
PAW double counting = 18938.12042460 -18793.64506763
entropy T*S EENTRO = 0.05163988
eigenvalues EBANDS = -2151.98635512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53353957 eV
energy without entropy = -383.58517945 energy(sigma->0) = -383.55075286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1051504E-02 (-0.4793973E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1483434 magnetization
Broyden mixing:
rms(total) = 0.72015E-03 rms(broyden)= 0.71683E-03
rms(prec ) = 0.84264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6380
8.1098 4.3594 2.4357 2.4357 2.0813 1.2656 1.2656 1.1132 1.1132 0.9377
0.9377 1.1405 1.0782 1.0782 0.8582 0.7045 0.7045 0.5659 0.2875 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20987.37761486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12015585
PAW double counting = 18938.45604490 -18793.98057059
entropy T*S EENTRO = 0.05156677
eigenvalues EBANDS = -2151.88678658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53459108 eV
energy without entropy = -383.58615785 energy(sigma->0) = -383.55178000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5227500E-03 (-0.2240794E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1483650 magnetization
Broyden mixing:
rms(total) = 0.80631E-03 rms(broyden)= 0.80497E-03
rms(prec ) = 0.92263E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6704
8.3503 4.9803 2.6399 2.6399 1.5878 1.5878 1.3488 1.3488 1.0895 1.0895
0.9758 0.9758 1.0581 1.0581 0.8875 0.8875 0.7162 0.7162 0.5664 0.2875
0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20987.39875473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11921597
PAW double counting = 18938.10178365 -18793.62631250
entropy T*S EENTRO = 0.05155142
eigenvalues EBANDS = -2151.86521106
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53511383 eV
energy without entropy = -383.58666524 energy(sigma->0) = -383.55229763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2224072E-03 (-0.9788721E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1483632 magnetization
Broyden mixing:
rms(total) = 0.25214E-03 rms(broyden)= 0.24959E-03
rms(prec ) = 0.30388E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6770
8.5274 5.0817 2.6730 2.6470 1.8159 1.8159 1.3163 1.3163 1.0985 1.0985
1.1528 1.1528 0.9373 0.9373 0.2875 0.2875 0.9726 0.8877 0.8877 0.7168
0.7168 0.5663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20987.39939035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11896686
PAW double counting = 18937.98605105 -18793.51056703
entropy T*S EENTRO = 0.05158123
eigenvalues EBANDS = -2151.86459141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53533623 eV
energy without entropy = -383.58691746 energy(sigma->0) = -383.55252998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.9459453E-04 (-0.3271274E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1483580 magnetization
Broyden mixing:
rms(total) = 0.14448E-03 rms(broyden)= 0.14326E-03
rms(prec ) = 0.18642E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7038
8.6278 5.4768 2.9858 2.5443 2.0729 2.0729 1.3459 1.3459 1.0820 1.0820
1.1191 1.0702 1.0702 1.0072 1.0072 0.9153 0.9153 0.8749 0.7156 0.7156
0.5663 0.2875 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20987.40578947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11897820
PAW double counting = 18937.85740895 -18793.38194169
entropy T*S EENTRO = 0.05159139
eigenvalues EBANDS = -2151.85829162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53543083 eV
energy without entropy = -383.58702222 energy(sigma->0) = -383.55262796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6807550E-04 (-0.2289761E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1483563 magnetization
Broyden mixing:
rms(total) = 0.13021E-03 rms(broyden)= 0.13006E-03
rms(prec ) = 0.15809E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7284
8.7780 5.6405 3.2442 2.4043 2.1892 2.1892 1.4369 1.4369 1.0887 1.0887
1.2624 1.2624 1.1440 1.1440 0.9324 0.9324 0.9351 0.8994 0.8994 0.7157
0.7157 0.5663 0.2875 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20987.40663171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11891916
PAW double counting = 18937.72073578 -18793.24527904
entropy T*S EENTRO = 0.05159576
eigenvalues EBANDS = -2151.85745226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53549890 eV
energy without entropy = -383.58709466 energy(sigma->0) = -383.55269749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3782614E-04 (-0.1462984E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1483556 magnetization
Broyden mixing:
rms(total) = 0.73063E-04 rms(broyden)= 0.72997E-04
rms(prec ) = 0.91692E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7801
8.8124 6.2154 3.8965 2.6550 2.5646 1.8403 1.8403 1.3732 1.3732 1.0866
1.0866 0.2875 0.2875 1.1815 1.1815 1.1164 1.1164 0.9323 0.9323 0.5663
0.7163 0.7163 0.8979 0.8979 0.9275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20987.41104268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11901240
PAW double counting = 18937.68607456 -18793.21063426
entropy T*S EENTRO = 0.05159493
eigenvalues EBANDS = -2151.85315510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53553673 eV
energy without entropy = -383.58713166 energy(sigma->0) = -383.55273504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2220891E-04 (-0.1021844E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1483536 magnetization
Broyden mixing:
rms(total) = 0.56226E-04 rms(broyden)= 0.56109E-04
rms(prec ) = 0.62864E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7936
8.9181 6.3769 4.2497 2.5790 2.5790 1.7803 1.7803 1.5824 1.5824 1.3283
1.3283 1.0887 1.0887 0.2875 0.2875 1.0885 1.0885 1.0945 0.9357 0.9357
0.5663 0.7161 0.7161 0.8950 0.8950 0.8642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20987.41028480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11900709
PAW double counting = 18937.67799392 -18793.20257679
entropy T*S EENTRO = 0.05159206
eigenvalues EBANDS = -2151.85390383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53555894 eV
energy without entropy = -383.58715100 energy(sigma->0) = -383.55275629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5151449E-05 (-0.3356977E-07)
number of electron 183.9999958 magnetization
augmentation part 6.1483536 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14648.84090782
-Hartree energ DENC = -20987.41042767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11900474
PAW double counting = 18937.69026721 -18793.21483839
entropy T*S EENTRO = 0.05158959
eigenvalues EBANDS = -2151.85377300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53556409 eV
energy without entropy = -383.58715368 energy(sigma->0) = -383.55276062
--------------------------------------------------------------------------------------------------------
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 -57.6007 2 -57.5313 3 -57.8892 4 -57.6725 5 -57.6001
6 -58.0176 7 -93.1794 8 -93.4574 9 -93.3334 10 -93.0568
11 -93.0083 12 -93.2121 13 -93.5790 14 -93.2280 15 -93.0447
16 -93.0298 17 -79.4812 18 -79.9461 19 -80.3947 20 -80.1415
21 -79.5383 22 -79.8628 23 -80.4962 24 -80.2772 25 -72.2368
26 -72.4096 27 -72.5555 28 -72.0714 29 -72.3633 30 -72.5422
31 -41.7064 32 -41.6252 33 -43.5370 34 -41.3437 35 -41.2922
36 -41.3727 37 -41.6769 38 -41.7150 39 -41.6604 40 -44.7450
41 -44.5650 42 -40.0897 43 -39.9865 44 -40.0530 45 -40.0472
46 -39.9548 47 -40.0381 48 -43.1148 49 -43.1302 50 -43.2468
51 -43.2587 52 -41.7967 53 -41.7017 54 -43.6139 55 -41.4355
56 -41.3751 57 -41.4477 58 -41.8007 59 -41.8540 60 -41.7864
61 -44.8055 62 -44.7109 63 -40.0317 64 -39.9400 65 -40.0896
66 -40.0512 67 -40.0351 68 -40.0267 69 -43.1108 70 -43.1024
71 -43.2255 72 -43.2295
E-fermi : -5.4039 XC(G=0): -1.0407 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0572 2.00000
2 -24.9058 2.00000
3 -24.4940 2.00000
4 -24.3985 2.00000
5 -24.2274 2.00000
6 -24.2191 2.00000
7 -23.6977 2.00000
8 -23.6918 2.00000
9 -20.7390 2.00000
10 -20.7206 2.00000
11 -20.5514 2.00000
12 -20.5293 2.00000
13 -19.7930 2.00000
14 -19.7216 2.00000
15 -17.3063 2.00000
16 -17.2077 2.00000
17 -16.8165 2.00000
18 -16.7240 2.00000
19 -16.4117 2.00000
20 -16.3450 2.00000
21 -13.7563 2.00000
22 -13.7061 2.00000
23 -13.4280 2.00000
24 -13.3346 2.00000
25 -13.0228 2.00000
26 -12.9397 2.00000
27 -12.5274 2.00000
28 -12.4064 2.00000
29 -12.3861 2.00000
30 -12.3626 2.00000
31 -11.7876 2.00000
32 -11.7797 2.00000
33 -11.6567 2.00000
34 -11.6259 2.00000
35 -11.5251 2.00000
36 -11.4982 2.00000
37 -10.6705 2.00000
38 -10.6580 2.00000
39 -10.2883 2.00000
40 -10.2200 2.00000
41 -10.0166 2.00000
42 -9.9717 2.00000
43 -9.8669 2.00000
44 -9.8527 2.00000
45 -9.7894 2.00000
46 -9.7762 2.00000
47 -9.6898 2.00000
48 -9.6174 2.00000
49 -9.4949 2.00000
50 -9.4683 2.00000
51 -9.3856 2.00000
52 -9.3387 2.00000
53 -9.2492 2.00000
54 -9.1980 2.00000
55 -9.1355 2.00000
56 -9.1098 2.00000
57 -8.8387 2.00000
58 -8.8272 2.00000
59 -8.7448 2.00000
60 -8.6629 2.00000
61 -8.6068 2.00000
62 -8.5144 2.00000
63 -8.2906 2.00000
64 -8.2504 2.00000
65 -8.1803 2.00000
66 -8.1635 2.00000
67 -8.0153 2.00000
68 -7.9903 2.00000
69 -7.8411 2.00000
70 -7.7767 2.00000
71 -7.6779 2.00000
72 -7.5992 2.00000
73 -7.4591 2.00000
74 -7.3832 2.00000
75 -7.2960 2.00000
76 -7.2947 2.00000
77 -7.2167 2.00000
78 -7.0845 2.00000
79 -7.0652 2.00000
80 -7.0500 2.00000
81 -6.8790 2.00000
82 -6.8151 2.00000
83 -6.7331 2.00000
84 -6.6361 2.00000
85 -6.3086 2.00000
86 -6.2208 2.00000
87 -6.0365 2.00007
88 -6.0145 2.00014
89 -5.6258 2.06617
90 -5.6247 2.06565
91 -5.5649 1.98255
92 -5.5347 1.88541
93 -0.9123 -0.00000
94 -0.7130 -0.00000
95 -0.5045 -0.00000
96 -0.4837 -0.00000
97 -0.3101 -0.00000
98 -0.2727 -0.00000
99 -0.0993 -0.00000
100 -0.0428 0.00000
101 0.0614 0.00000
102 0.2001 0.00000
103 0.2272 0.00000
104 0.2539 0.00000
105 0.2992 0.00000
106 0.3534 0.00000
107 0.4063 0.00000
108 0.4247 0.00000
109 0.4838 0.00000
110 0.4962 0.00000
111 0.5221 0.00000
112 0.5831 0.00000
113 0.6013 0.00000
114 0.6725 0.00000
115 0.7031 0.00000
116 0.7123 0.00000
117 0.7340 0.00000
118 0.7835 0.00000
119 0.8144 0.00000
120 0.8286 0.00000
121 0.8614 0.00000
122 0.8819 0.00000
123 0.9192 0.00000
124 0.9263 0.00000
125 1.0025 0.00000
126 1.0242 0.00000
127 1.0573 0.00000
128 1.0676 0.00000
129 1.0813 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 -0.000 0.010 0.004
13.538 18.001 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.651
total augmentation occupancy for first ion, spin component: 1
7.266 -3.080 0.017 -0.193 -0.115 0.002 -0.030 -0.018
-3.080 1.332 -0.012 0.155 0.084 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.005 0.003 0.136 0.005 -0.006
-0.193 0.155 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.115 0.084 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 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 3044.86811 5492.05938 6111.90101 997.49681 1050.70234 -875.50866
Hartree 5121.23893 7518.66777 8347.49629 768.10800 887.16568 -836.04704
E(xc) -724.03700 -723.56477 -724.05611 0.70999 0.39845 0.00888
Local -10146.31410-14973.26429-16464.30972 -1722.89238 -1924.63394 1724.32552
n-local -63.33034 -63.64368 -66.51622 0.26999 0.59764 1.19581
augment 10.06552 9.32284 11.92306 -2.13751 -0.61633 -0.50495
Kinetic 2733.83124 2716.57767 2758.87594 -41.49258 -13.73022 -13.12902
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9148939 -11.0823387 -11.9229933 0.0623145 -0.1163883 0.3405454
in kB -1.9430662 -1.9728747 -2.1225277 0.0110932 -0.0207194 0.0606238
external PRESSURE = -2.0128229 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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0.881E+02 0.401E+02 -.644E+02 -.851E+02 -.402E+02 0.635E+02 -.303E+01 0.928E-01 0.876E+00 0.320E-04 0.243E-04 0.358E-04
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0.764E+02 -.231E+03 0.240E+03 -.112E+03 0.243E+03 -.247E+03 0.355E+02 -.117E+02 0.709E+01 0.177E-03 -.156E-03 0.938E-04
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-.310E+02 0.101E+03 -.195E+02 0.308E+02 -.109E+03 0.175E+02 0.258E+00 0.781E+01 0.200E+01 -.571E-05 0.814E-05 0.165E-04
0.412E+02 -.194E+02 0.294E+02 -.440E+02 0.226E+02 -.326E+02 0.283E+01 -.325E+01 0.323E+01 0.133E-04 0.848E-05 0.647E-05
0.148E+02 -.942E+01 -.736E+02 -.150E+02 0.115E+02 0.785E+02 0.194E+00 -.209E+01 -.495E+01 0.542E-05 0.573E-05 0.139E-04
0.461E+02 0.605E+02 -.201E+02 -.486E+02 -.653E+02 0.203E+02 0.248E+01 0.474E+01 -.231E+00 0.114E-04 0.904E-05 0.167E-04
0.375E+02 0.752E+02 0.156E+02 -.389E+02 -.804E+02 -.160E+02 0.142E+01 0.518E+01 0.339E+00 0.743E-05 -.168E-04 0.105E-04
0.364E+02 -.808E+01 0.674E+02 -.378E+02 0.104E+02 -.720E+02 0.142E+01 -.234E+01 0.459E+01 -.107E-05 0.456E-04 -.330E-04
0.585E+02 0.239E+01 -.243E+02 -.616E+02 -.170E+00 0.282E+02 0.305E+01 -.223E+01 -.386E+01 -.952E-05 0.387E-04 0.463E-04
-.213E+02 0.126E+03 -.138E+02 0.221E+02 -.134E+03 0.137E+02 -.777E+00 0.825E+01 0.898E-01 -.316E-05 0.287E-04 0.277E-04
0.163E+02 0.298E+02 0.111E+03 -.195E+02 -.306E+02 -.118E+03 0.317E+01 0.809E+00 0.763E+01 -.467E-04 0.108E-04 -.726E-04
-.562E+02 0.216E+02 -.398E+02 0.576E+02 -.229E+02 0.423E+02 -.136E+01 0.126E+01 -.249E+01 -.117E-04 0.340E-04 -.136E-04
-.688E+02 0.218E+01 0.334E+02 0.708E+02 -.220E+01 -.357E+02 -.196E+01 0.128E-01 0.237E+01 -.330E-04 0.345E-04 0.212E-04
0.115E+02 -.508E+02 -.263E+02 -.132E+02 0.533E+02 0.266E+02 0.169E+01 -.254E+01 -.258E+00 0.163E-04 -.270E-04 -.217E-04
0.194E+01 0.145E+02 -.517E+02 -.296E+01 -.166E+02 0.536E+02 0.104E+01 0.219E+01 -.193E+01 0.855E-05 0.284E-04 -.320E-04
0.255E+02 -.326E+02 0.129E+01 -.285E+02 0.326E+02 -.105E+01 0.299E+01 0.233E-01 -.230E+00 0.491E-04 -.601E-05 -.507E-05
-.228E+02 -.640E+02 0.672E+00 0.239E+02 0.669E+02 -.125E+00 -.103E+01 -.285E+01 -.533E+00 -.143E-04 -.660E-04 0.255E-05
0.198E+02 0.339E+02 0.652E+02 -.233E+02 -.393E+02 -.684E+02 0.353E+01 0.539E+01 0.318E+01 0.182E-04 0.556E-04 0.456E-04
-.892E+02 -.242E+02 0.528E+02 0.959E+02 0.248E+02 -.554E+02 -.670E+01 -.571E+00 0.258E+01 -.834E-04 -.941E-05 0.540E-04
-.781E+02 0.417E+02 -.380E+02 0.826E+02 -.469E+02 0.400E+02 -.451E+01 0.521E+01 -.201E+01 -.890E-04 0.744E-04 -.584E-04
-.670E+02 -.725E+02 0.135E+02 0.706E+02 0.781E+02 -.163E+02 -.357E+01 -.555E+01 0.276E+01 -.801E-04 -.977E-04 0.195E-04
-----------------------------------------------------------------------------------------------
-.430E+02 0.226E+02 0.915E+02 -.199E-12 0.711E-13 -.334E-12 0.430E+02 -.226E+02 -.915E+02 0.170E-02 0.222E-02 0.147E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.58882 11.00542 6.33217 -0.016447 -0.008838 0.013416
10.96660 8.82589 8.52927 -0.011047 -0.002985 0.000940
13.71768 10.69612 6.17562 -0.016201 0.010038 -0.007210
17.67054 6.64810 4.64579 -0.009389 -0.017403 -0.005139
15.74964 7.49296 6.94954 -0.000228 -0.016067 0.018639
15.36494 4.65418 4.02244 -0.003101 -0.011622 0.000167
10.01625 10.34473 7.99845 0.075088 0.027135 -0.002236
12.24525 11.84822 6.26969 0.027562 0.006926 -0.014481
6.85941 10.01713 8.33872 0.054904 0.033187 -0.024350
5.18920 8.35686 10.18674 0.002496 -0.015672 0.024850
6.73808 7.04358 7.85035 0.015390 -0.031090 0.004422
17.52659 7.31792 6.40069 0.032752 0.069135 -0.008916
17.19183 4.86588 4.37644 0.000909 0.024423 0.007373
19.51899 9.71601 6.90665 -0.020120 0.048519 -0.074412
19.24764 11.89192 8.96934 -0.304250 -0.125195 -0.215554
18.33533 12.41171 6.12788 0.069851 -0.025063 -0.356966
10.11480 11.55081 9.12720 -0.014882 -0.016460 0.000618
8.43072 9.90598 7.87898 -0.100737 -0.012089 0.010364
12.29398 12.73578 7.69592 -0.006332 -0.003663 0.010766
12.25530 12.86585 4.95277 -0.011926 0.011053 0.004366
18.38616 6.33786 7.42070 0.012952 -0.018378 0.012008
18.20677 8.82091 6.47545 -0.035031 -0.069475 0.005702
17.64977 4.09361 5.79101 -0.014859 -0.008131 -0.001587
18.08303 4.12618 3.17882 -0.004469 -0.013313 -0.016016
6.27055 8.44332 8.80982 -0.001136 -0.005906 -0.001712
6.77507 7.29076 6.14655 -0.013297 0.016763 -0.001217
3.76402 9.32323 10.08002 -0.006921 -0.000123 -0.013638
19.05151 11.33840 7.30618 0.107553 -0.022776 0.303708
18.66816 12.02933 4.47382 -0.120906 0.071828 0.238392
20.82898 12.28512 9.50862 0.252202 0.063984 0.034688
10.57503 10.19661 5.58190 0.003833 -0.000441 -0.001175
9.84051 11.74853 6.00244 -0.001516 -0.003942 -0.000648
10.82811 12.19340 8.93138 0.010676 0.007909 -0.005033
10.86670 8.00593 7.80169 0.000886 -0.000446 0.003125
10.58616 8.46476 9.49669 0.002492 -0.003939 0.004154
12.03776 9.04541 8.65353 0.003505 0.000455 -0.000062
14.67120 11.24870 6.16396 0.000689 0.004263 0.002797
13.67490 10.08392 5.26087 -0.002863 0.009300 0.007992
13.74652 10.01278 7.03681 -0.006709 0.007806 0.001954
13.05119 13.32225 7.85035 0.002046 0.004769 -0.000308
13.10558 13.04168 4.52119 0.004495 0.001426 -0.000927
6.68633 10.93074 9.50844 0.000897 -0.003905 0.000108
6.09421 10.54878 7.17269 0.003274 -0.004294 0.004102
4.80260 6.92220 10.30957 0.003617 0.011517 -0.001019
5.88040 8.84311 11.41608 0.001427 0.001566 -0.010862
8.11626 6.60926 8.22429 -0.012519 0.006385 -0.002982
5.74447 5.97472 8.15495 -0.000105 0.005814 -0.001816
7.56799 7.77047 5.72745 0.009153 0.002983 -0.005873
5.92079 7.50381 5.63652 -0.003332 0.002273 -0.002692
3.75824 10.27476 10.43645 0.001337 0.017149 0.005022
3.08393 9.20416 9.33330 0.001784 0.000364 0.004396
17.08789 7.28322 3.95637 0.002934 0.000749 0.002528
18.73021 6.75074 4.35176 0.002294 0.002303 0.001508
18.33937 5.39509 7.15842 0.002085 0.001328 0.000360
15.17645 8.15219 6.28166 0.008180 -0.005570 -0.007680
15.71293 7.92278 7.96257 0.000808 -0.005713 -0.009757
15.24590 6.51497 6.98551 -0.001051 -0.006778 -0.001107
15.08482 3.59187 3.95263 0.005198 0.002168 0.002913
15.08781 5.13753 3.07189 -0.003252 -0.002125 0.000463
14.75220 5.11241 4.81337 0.002711 -0.003915 0.004572
17.73027 3.12661 5.75731 0.006809 0.006589 -0.001018
17.68713 4.04600 2.29772 0.003427 0.000962 0.002051
20.17855 9.14077 8.11485 0.013864 -0.004147 0.028757
20.47017 9.70855 5.75563 0.000409 -0.007645 0.012284
18.42215 13.13451 9.06772 0.022776 -0.015036 0.004289
18.75665 10.83087 9.89585 0.022132 0.024141 -0.018389
16.84524 12.39360 6.24140 -0.046020 0.012102 0.011680
18.84503 13.78711 6.39880 0.002052 0.018994 0.013691
18.17820 11.25544 4.03199 0.002753 -0.016564 -0.006627
19.61786 12.09705 4.11785 0.039597 -0.010891 -0.020162
21.47206 11.54343 9.77888 -0.019531 0.010880 0.005146
21.33956 13.06802 9.10294 -0.031621 -0.027587 0.027257
-----------------------------------------------------------------------------------
total drift: -0.000312 0.024895 -0.003959
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5355640899 eV
energy without entropy= -383.5871536808 energy(sigma->0) = -383.55276062
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.017 2.193
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.192
7 0.667 0.959 0.335 1.961
8 0.672 0.960 0.317 1.948
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.896
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.237 1.897
16 0.679 0.978 0.239 1.896
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.245 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.962 2.236 0.014 3.212
30 0.965 2.235 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 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 0.153
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.153 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
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 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508471. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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): 315.471
User time (sec): 311.256
System time (sec): 4.215
Elapsed time (sec): 315.609
Maximum memory used (kb): 2891412.
Average memory used (kb): N/A
Minor page faults: 250693
Major page faults: 0
Voluntary context switches: 3322