iterations/neb0_image07_iter7_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:34:03
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 0.360 0.531 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.373 0.422 0.570- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.464 0.517 0.412- 39 1.10 37 1.10 38 1.10 8 1.85
4 0.582 0.352 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.518 0.392 0.463- 55 1.09 57 1.09 56 1.10 12 1.85
6 0.505 0.252 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.498 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.415 0.574 0.419- 20 1.66 19 1.68 3 1.85 1 1.86
9 0.236 0.481 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.180 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.333 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.577 0.385 0.426- 22 1.65 21 1.65 5 1.85 4 1.88
13 0.566 0.263 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.505 0.459- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.634 0.614 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.604 0.640 0.407- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.288 0.476 0.526- 9 1.64 7 1.65
19 0.417 0.617 0.514- 40 0.97 8 1.68
20 0.416 0.624 0.331- 41 0.97 8 1.66
21 0.606 0.336 0.494- 54 0.98 12 1.65
22 0.599 0.460 0.431- 14 1.65 12 1.65
23 0.581 0.224 0.385- 61 0.97 13 1.68
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.216 0.403 0.588- 9 1.75 10 1.75 11 1.76
26 0.233 0.345 0.411- 49 1.02 48 1.02 11 1.72
27 0.133 0.447 0.673- 50 1.02 51 1.02 10 1.73
28 0.628 0.586 0.486- 14 1.74 16 1.75 15 1.76
29 0.615 0.621 0.298- 69 1.02 70 1.02 16 1.72
30 0.687 0.634 0.633- 72 1.01 71 1.01 15 1.72
31 0.360 0.490 0.373- 1 1.10
32 0.335 0.568 0.401- 1 1.10
33 0.368 0.590 0.596- 17 0.98
34 0.370 0.381 0.521- 2 1.10
35 0.360 0.404 0.634- 2 1.10
36 0.409 0.433 0.578- 2 1.10
37 0.496 0.543 0.412- 3 1.10
38 0.463 0.486 0.352- 3 1.10
39 0.465 0.483 0.470- 3 1.10
40 0.442 0.647 0.524- 19 0.97
41 0.444 0.633 0.303- 20 0.97
42 0.230 0.527 0.635- 9 1.49
43 0.211 0.508 0.479- 9 1.49
44 0.168 0.327 0.688- 10 1.49
45 0.203 0.423 0.762- 10 1.49
46 0.278 0.311 0.549- 11 1.49
47 0.199 0.279 0.545- 11 1.49
48 0.260 0.369 0.383- 26 1.02
49 0.205 0.356 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.441 0.623- 27 1.02
52 0.562 0.384 0.263- 4 1.10
53 0.617 0.357 0.289- 4 1.10
54 0.604 0.289 0.476- 21 0.98
55 0.500 0.425 0.418- 5 1.09
56 0.516 0.415 0.529- 5 1.10
57 0.501 0.345 0.465- 5 1.09
58 0.495 0.199 0.262- 6 1.10
59 0.495 0.276 0.204- 6 1.10
60 0.484 0.275 0.320- 6 1.10
61 0.584 0.176 0.383- 23 0.97
62 0.582 0.222 0.152- 24 0.97
63 0.665 0.476 0.540- 14 1.49
64 0.675 0.505 0.383- 14 1.49
65 0.607 0.676 0.603- 15 1.49
66 0.618 0.561 0.659- 15 1.49
67 0.554 0.639 0.415- 16 1.50
68 0.621 0.709 0.425- 16 1.49
69 0.599 0.582 0.268- 29 1.02
70 0.647 0.624 0.273- 29 1.02
71 0.708 0.597 0.651- 30 1.01
72 0.704 0.673 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)
0.360396600 0.530849330 0.423258870
0.372972060 0.421868440 0.569706370
0.463890190 0.517079040 0.412394350
0.581597530 0.351834130 0.308656400
0.518417160 0.392487060 0.462877030
0.504745480 0.252125290 0.267082740
0.341314160 0.497856760 0.534327230
0.415271950 0.573695650 0.418875350
0.236078500 0.481422140 0.556973460
0.180405460 0.398434140 0.680223900
0.232034100 0.332736940 0.524401840
0.576954450 0.385063730 0.425809270
0.565643370 0.262747500 0.290691170
0.643223760 0.505203430 0.459279800
0.634202520 0.614034830 0.596803890
0.603782370 0.639984200 0.407452420
0.344582020 0.558118180 0.609549950
0.288377120 0.475874120 0.526370300
0.417214400 0.617383040 0.514241610
0.415835130 0.624037440 0.331000500
0.605652690 0.336251210 0.493670810
0.599373640 0.460364570 0.430545670
0.580875380 0.224085480 0.384975050
0.595333610 0.225726950 0.210822230
0.216439040 0.402730880 0.588395890
0.233251510 0.345126820 0.410830430
0.132884150 0.446745240 0.673077150
0.627607410 0.586272220 0.486178130
0.614812700 0.620887000 0.297510410
0.687027340 0.633746170 0.632932880
0.359920680 0.490411780 0.373200190
0.335446020 0.567985710 0.401247890
0.368369110 0.590267250 0.596493530
0.369642280 0.380871480 0.521201210
0.360298010 0.403807210 0.634200970
0.408689980 0.432845540 0.577990710
0.496300420 0.543029970 0.412154160
0.462916470 0.485511690 0.352185870
0.464781320 0.483146250 0.469822940
0.442451040 0.646704110 0.524398660
0.444257330 0.632710600 0.302574850
0.230303160 0.527117360 0.634961560
0.210568750 0.508023360 0.479254720
0.167516350 0.326707070 0.688391080
0.203439770 0.422749970 0.762145970
0.277956360 0.311048690 0.549352910
0.198907400 0.279327960 0.544745670
0.259692230 0.369112690 0.382903910
0.204780060 0.355780080 0.376850650
0.132703590 0.494345410 0.696847520
0.110222480 0.440790770 0.623308180
0.562179430 0.383579160 0.262642800
0.616924260 0.356960400 0.289030390
0.603901710 0.289167770 0.476168580
0.499708720 0.424655510 0.417734770
0.516449900 0.415277960 0.529260460
0.500852100 0.344564000 0.464788410
0.495416130 0.199019550 0.262442180
0.495499460 0.276279630 0.203705250
0.484324290 0.275012940 0.319839880
0.583600390 0.175760420 0.382738940
0.582150690 0.221713980 0.152093490
0.665205590 0.476465440 0.539942680
0.674913690 0.504852720 0.382625420
0.606636120 0.676098730 0.603378240
0.617787420 0.560967560 0.658513340
0.554024300 0.639099600 0.414957090
0.620733140 0.708808940 0.425435920
0.598506520 0.582143640 0.267602030
0.646551950 0.624256430 0.273363070
0.708263860 0.596640240 0.650815290
0.703843660 0.672734800 0.605859860
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)
0.36039660 0.53084933 0.42325887
0.37297206 0.42186844 0.56970637
0.46389019 0.51707904 0.41239435
0.58159753 0.35183413 0.30865640
0.51841716 0.39248706 0.46287703
0.50474548 0.25212529 0.26708274
0.34131416 0.49785676 0.53432723
0.41527195 0.57369565 0.41887535
0.23607850 0.48142214 0.55697346
0.18040546 0.39843414 0.68022390
0.23203410 0.33273694 0.52440184
0.57695445 0.38506373 0.42580927
0.56564337 0.26274750 0.29069117
0.64322376 0.50520343 0.45927980
0.63420252 0.61403483 0.59680389
0.60378237 0.63998420 0.40745242
0.34458202 0.55811818 0.60954995
0.28837712 0.47587412 0.52637030
0.41721440 0.61738304 0.51424161
0.41583513 0.62403744 0.33100050
0.60565269 0.33625121 0.49367081
0.59937364 0.46036457 0.43054567
0.58087538 0.22408548 0.38497505
0.59533361 0.22572695 0.21082223
0.21643904 0.40273088 0.58839589
0.23325151 0.34512682 0.41083043
0.13288415 0.44674524 0.67307715
0.62760741 0.58627222 0.48617813
0.61481270 0.62088700 0.29751041
0.68702734 0.63374617 0.63293288
0.35992068 0.49041178 0.37320019
0.33544602 0.56798571 0.40124789
0.36836911 0.59026725 0.59649353
0.36964228 0.38087148 0.52120121
0.36029801 0.40380721 0.63420097
0.40868998 0.43284554 0.57799071
0.49630042 0.54302997 0.41215416
0.46291647 0.48551169 0.35218587
0.46478132 0.48314625 0.46982294
0.44245104 0.64670411 0.52439866
0.44425733 0.63271060 0.30257485
0.23030316 0.52711736 0.63496156
0.21056875 0.50802336 0.47925472
0.16751635 0.32670707 0.68839108
0.20343977 0.42274997 0.76214597
0.27795636 0.31104869 0.54935291
0.19890740 0.27932796 0.54474567
0.25969223 0.36911269 0.38290391
0.20478006 0.35578008 0.37685065
0.13270359 0.49434541 0.69684752
0.11022248 0.44079077 0.62330818
0.56217943 0.38357916 0.26264280
0.61692426 0.35696040 0.28903039
0.60390171 0.28916777 0.47616858
0.49970872 0.42465551 0.41773477
0.51644990 0.41527796 0.52926046
0.50085210 0.34456400 0.46478841
0.49541613 0.19901955 0.26244218
0.49549946 0.27627963 0.20370525
0.48432429 0.27501294 0.31983988
0.58360039 0.17576042 0.38273894
0.58215069 0.22171398 0.15209349
0.66520559 0.47646544 0.53994268
0.67491369 0.50485272 0.38262542
0.60663612 0.67609873 0.60337824
0.61778742 0.56096756 0.65851334
0.55402430 0.63909960 0.41495709
0.62073314 0.70880894 0.42543592
0.59850652 0.58214364 0.26760203
0.64655195 0.62425643 0.27336307
0.70826386 0.59664024 0.65081529
0.70384366 0.67273480 0.60585986
position of ions in cartesian coordinates (Angst):
10.81189800 10.61698660 6.34888305
11.18916180 8.43736880 8.54559555
13.91670570 10.34158080 6.18591525
17.44792590 7.03668260 4.62984600
15.55251480 7.84974120 6.94315545
15.14236440 5.04250580 4.00624110
10.23942480 9.95713520 8.01490845
12.45815850 11.47391300 6.28313025
7.08235500 9.62844280 8.35460190
5.41216380 7.96868280 10.20335850
6.96102300 6.65473880 7.86602760
17.30863350 7.70127460 6.38713905
16.96930110 5.25495000 4.36036755
19.29671280 10.10406860 6.88919700
19.02607560 12.28069660 8.95205835
18.11347110 12.79968400 6.11178630
10.33746060 11.16236360 9.14324925
8.65131360 9.51748240 7.89555450
12.51643200 12.34766080 7.71362415
12.47505390 12.48074880 4.96500750
18.16958070 6.72502420 7.40506215
17.98120920 9.20729140 6.45818505
17.42626140 4.48170960 5.77462575
17.86000830 4.51453900 3.16233345
6.49317120 8.05461760 8.82593835
6.99754530 6.90253640 6.16245645
3.98652450 8.93490480 10.09615725
18.82822230 11.72544440 7.29267195
18.44438100 12.41774000 4.46265615
20.61082020 12.67492340 9.49399320
10.79762040 9.80823560 5.59800285
10.06338060 11.35971420 6.01871835
11.05107330 11.80534500 8.94740295
11.08926840 7.61742960 7.81801815
10.80894030 8.07614420 9.51301455
12.26069940 8.65691080 8.66986065
14.88901260 10.86059940 6.18231240
13.88749410 9.71023380 5.28278805
13.94343960 9.66292500 7.04734410
13.27353120 12.93408220 7.86597990
13.32771990 12.65421200 4.53862275
6.90909480 10.54234720 9.52442340
6.31706250 10.16046720 7.18882080
5.02549050 6.53414140 10.32586620
6.10319310 8.45499940 11.43218955
8.33869080 6.22097380 8.24029365
5.96722200 5.58655920 8.17118505
7.79076690 7.38225380 5.74355865
6.14340180 7.11560160 5.65275975
3.98110770 9.88690820 10.45271280
3.30667440 8.81581540 9.34962270
16.86538290 7.67158320 3.93964200
18.50772780 7.13920800 4.33545585
18.11705130 5.78335540 7.14252870
14.99126160 8.49311020 6.26602155
15.49349700 8.30555920 7.93890690
15.02556300 6.89128000 6.97182615
14.86248390 3.98039100 3.93663270
14.86498380 5.52559260 3.05557875
14.52972870 5.50025880 4.79759820
17.50801170 3.51520840 5.74108410
17.46452070 4.43427960 2.28140235
19.95616770 9.52930880 8.09914020
20.24741070 10.09705440 5.73938130
18.19908360 13.52197460 9.05067360
18.53362260 11.21935120 9.87770010
16.62072900 12.78199200 6.22435635
18.62199420 14.17617880 6.38153880
17.95519560 11.64287280 4.01403045
19.39655850 12.48512860 4.10044605
21.24791580 11.93280480 9.76222935
21.11530980 13.45469600 9.08789790
--------------------------------------------------------------------------------------------------------
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 1508495. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8017. 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 2416
Maximum index for augmentation-charges 4242 (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 : 322
total energy-change (2. order) : 0.1508232E+04 (-0.4356771E+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 = 15520.78660011
-Hartree energ DENC = -21035.38358060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21695111
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00559950
eigenvalues EBANDS = -1047.23201983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1508.23230348 eV
energy without entropy = 1508.23790298 energy(sigma->0) = 1508.23416998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1258627E+04 (-0.1183689E+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 = 15520.78660011
-Hartree energ DENC = -21035.38358060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21695111
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05004864
eigenvalues EBANDS = -2305.91506348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 249.60490797 eV
energy without entropy = 249.55485932 energy(sigma->0) = 249.58822509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6055507E+03 (-0.6016003E+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 = 15520.78660011
-Hartree energ DENC = -21035.38358060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21695111
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03442663
eigenvalues EBANDS = -2911.45016445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.94581501 eV
energy without entropy = -355.98024164 energy(sigma->0) = -355.95729055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7704194E+02 (-0.7671859E+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 = 15520.78660011
-Hartree energ DENC = -21035.38358060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21695111
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03041064
eigenvalues EBANDS = -2988.48808463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.98775118 eV
energy without entropy = -433.01816182 energy(sigma->0) = -432.99788806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1807296E+01 (-0.1804278E+01)
number of electron 183.9999975 magnetization
augmentation part 8.2903239 magnetization
Broyden mixing:
rms(total) = 0.42694E+01 rms(broyden)= 0.42669E+01
rms(prec ) = 0.44292E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21035.38358060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21695111
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03059822
eigenvalues EBANDS = -2990.29556806
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.79504703 eV
energy without entropy = -434.82564525 energy(sigma->0) = -434.80524644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4604500E+02 (-0.1490280E+02)
number of electron 183.9999975 magnetization
augmentation part 6.4050315 magnetization
Broyden mixing:
rms(total) = 0.20863E+01 rms(broyden)= 0.20855E+01
rms(prec ) = 0.21243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1538
1.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21461.62714785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.51373800
PAW double counting = 10146.79813098 -10001.31921340
entropy T*S EENTRO = 0.04470650
eigenvalues EBANDS = -2538.18856270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.75004275 eV
energy without entropy = -388.79474926 energy(sigma->0) = -388.76494492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3513151E+01 (-0.1288957E+01)
number of electron 183.9999976 magnetization
augmentation part 6.1056674 magnetization
Broyden mixing:
rms(total) = 0.10418E+01 rms(broyden)= 0.10415E+01
rms(prec ) = 0.10668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2917
1.2917 1.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21603.29840862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.77844920
PAW double counting = 15093.65320630 -14948.91379886
entropy T*S EENTRO = 0.04563285
eigenvalues EBANDS = -2400.53027882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.23689225 eV
energy without entropy = -385.28252510 energy(sigma->0) = -385.25210320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1419679E+01 (-0.2612380E+00)
number of electron 183.9999975 magnetization
augmentation part 6.2031425 magnetization
Broyden mixing:
rms(total) = 0.42840E+00 rms(broyden)= 0.42834E+00
rms(prec ) = 0.44668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
2.2689 1.0756 1.0756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21673.38459772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.72134401
PAW double counting = 17338.58309420 -17194.05474576
entropy T*S EENTRO = 0.01480528
eigenvalues EBANDS = -2332.72541909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.81721337 eV
energy without entropy = -383.83201864 energy(sigma->0) = -383.82214846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5624456E+00 (-0.6143332E-01)
number of electron 183.9999974 magnetization
augmentation part 6.1735845 magnetization
Broyden mixing:
rms(total) = 0.10025E+00 rms(broyden)= 0.10017E+00
rms(prec ) = 0.11942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4089
2.2686 1.0401 1.0401 1.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21753.73131770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.88876487
PAW double counting = 19021.76757210 -18877.54487734
entropy T*S EENTRO = 0.02915546
eigenvalues EBANDS = -2255.69237087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25476777 eV
energy without entropy = -383.28392322 energy(sigma->0) = -383.26448625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6208050E-01 (-0.1845775E-01)
number of electron 183.9999974 magnetization
augmentation part 6.1609059 magnetization
Broyden mixing:
rms(total) = 0.78397E-01 rms(broyden)= 0.78310E-01
rms(prec ) = 0.92930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
2.2685 1.3213 0.9906 0.9906 0.7566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21776.30442272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49383137
PAW double counting = 19087.42492426 -18943.15192854
entropy T*S EENTRO = 0.03989833
eigenvalues EBANDS = -2233.72329567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19268727 eV
energy without entropy = -383.23258559 energy(sigma->0) = -383.20598671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1116550E-01 (-0.5716813E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1595115 magnetization
Broyden mixing:
rms(total) = 0.64792E-01 rms(broyden)= 0.64659E-01
rms(prec ) = 0.79455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2331
2.1549 1.7009 1.1031 1.1031 0.8246 0.5118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21783.97002029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64286286
PAW double counting = 19089.92207383 -18945.61684599
entropy T*S EENTRO = 0.04291439
eigenvalues EBANDS = -2226.23081228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18152177 eV
energy without entropy = -383.22443616 energy(sigma->0) = -383.19582657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1818930E-01 (-0.4566354E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1607777 magnetization
Broyden mixing:
rms(total) = 0.44152E-01 rms(broyden)= 0.43987E-01
rms(prec ) = 0.57004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
2.0695 2.0695 1.2116 1.2116 0.9625 0.9011 0.3879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21797.69934257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87928754
PAW double counting = 19072.93166044 -18928.57282683
entropy T*S EENTRO = 0.03990579
eigenvalues EBANDS = -2212.77032255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16333246 eV
energy without entropy = -383.20323826 energy(sigma->0) = -383.17663440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.7652228E-02 (-0.3972478E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1588287 magnetization
Broyden mixing:
rms(total) = 0.30672E-01 rms(broyden)= 0.30584E-01
rms(prec ) = 0.41160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
2.5850 2.5850 1.0798 1.0798 0.9454 0.9454 0.6953 0.3807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21812.33074760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16163295
PAW double counting = 19079.19290347 -18934.80385529
entropy T*S EENTRO = 0.04106875
eigenvalues EBANDS = -2198.44498822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15568024 eV
energy without entropy = -383.19674898 energy(sigma->0) = -383.16936982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4485090E-03 (-0.4564671E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1573354 magnetization
Broyden mixing:
rms(total) = 0.36605E-01 rms(broyden)= 0.36461E-01
rms(prec ) = 0.43575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
3.0239 2.5955 1.0576 1.0576 1.0920 1.0920 0.9473 0.4256 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21824.35859100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33944318
PAW double counting = 19051.10043184 -18906.68092464
entropy T*S EENTRO = 0.04090928
eigenvalues EBANDS = -2186.62480609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15523173 eV
energy without entropy = -383.19614101 energy(sigma->0) = -383.16886815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3498527E-02 (-0.1599735E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1545855 magnetization
Broyden mixing:
rms(total) = 0.18664E-01 rms(broyden)= 0.18577E-01
rms(prec ) = 0.24594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
3.1824 2.5451 1.2576 1.2576 0.9837 0.9837 0.9393 0.9393 0.3788 0.3521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21832.99340639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45191597
PAW double counting = 19034.68350255 -18890.25402341
entropy T*S EENTRO = 0.03981980
eigenvalues EBANDS = -2178.11484447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15873025 eV
energy without entropy = -383.19855005 energy(sigma->0) = -383.17200352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1016018E-01 (-0.3395282E-03)
number of electron 183.9999974 magnetization
augmentation part 6.1544853 magnetization
Broyden mixing:
rms(total) = 0.14754E-01 rms(broyden)= 0.14652E-01
rms(prec ) = 0.19129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3446
3.5834 2.4510 1.4370 1.4370 1.1834 1.1038 1.1038 0.8871 0.8871 0.3584
0.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21838.90747099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50510823
PAW double counting = 19027.13339040 -18882.70243690
entropy T*S EENTRO = 0.04091584
eigenvalues EBANDS = -2172.26670271
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16889043 eV
energy without entropy = -383.20980627 energy(sigma->0) = -383.18252904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1313761E-01 (-0.3224773E-03)
number of electron 183.9999974 magnetization
augmentation part 6.1546033 magnetization
Broyden mixing:
rms(total) = 0.11360E-01 rms(broyden)= 0.11307E-01
rms(prec ) = 0.14037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4366
4.6144 2.4678 2.1551 1.0279 1.0279 1.1370 1.1370 1.2087 1.0063 0.7446
0.3561 0.3561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21846.25166085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55725696
PAW double counting = 19019.76136712 -18875.32622277
entropy T*S EENTRO = 0.03948051
eigenvalues EBANDS = -2164.99055471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18202804 eV
energy without entropy = -383.22150855 energy(sigma->0) = -383.19518821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7261183E-02 (-0.1701937E-03)
number of electron 183.9999974 magnetization
augmentation part 6.1545298 magnetization
Broyden mixing:
rms(total) = 0.75078E-02 rms(broyden)= 0.74572E-02
rms(prec ) = 0.91306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5028
5.3559 2.5191 2.5191 1.2525 1.2525 1.0348 1.0348 1.0468 1.0802 1.0802
0.6502 0.3554 0.3554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21851.04641672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58372848
PAW double counting = 19012.52556303 -18868.08742598
entropy T*S EENTRO = 0.04044801
eigenvalues EBANDS = -2160.23349175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18928922 eV
energy without entropy = -383.22973723 energy(sigma->0) = -383.20277189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8024661E-02 (-0.1056368E-03)
number of electron 183.9999974 magnetization
augmentation part 6.1539262 magnetization
Broyden mixing:
rms(total) = 0.51939E-02 rms(broyden)= 0.51915E-02
rms(prec ) = 0.61263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5576
6.0277 2.9572 2.4236 1.4390 1.4390 0.9963 0.9963 1.1603 1.0751 1.0751
0.8180 0.6876 0.3555 0.3555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21853.55045898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59155612
PAW double counting = 19016.41096159 -18871.97385645
entropy T*S EENTRO = 0.04022068
eigenvalues EBANDS = -2157.74404255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.19731388 eV
energy without entropy = -383.23753456 energy(sigma->0) = -383.21072078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6756966E-02 (-0.4404355E-04)
number of electron 183.9999974 magnetization
augmentation part 6.1539041 magnetization
Broyden mixing:
rms(total) = 0.40169E-02 rms(broyden)= 0.39886E-02
rms(prec ) = 0.46513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5819
6.6287 3.0896 2.4408 1.5557 1.5557 1.0070 1.0070 1.1590 1.0352 1.0352
0.8980 0.8980 0.7073 0.3556 0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21854.63350930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58058534
PAW double counting = 19020.27748316 -18875.83978101
entropy T*S EENTRO = 0.03979133
eigenvalues EBANDS = -2156.65694607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20407085 eV
energy without entropy = -383.24386218 energy(sigma->0) = -383.21733463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2783884E-02 (-0.1592555E-04)
number of electron 183.9999974 magnetization
augmentation part 6.1540542 magnetization
Broyden mixing:
rms(total) = 0.18126E-02 rms(broyden)= 0.18078E-02
rms(prec ) = 0.22102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6518
7.2017 3.3168 2.2346 2.0469 2.0469 0.9631 0.9631 1.0501 1.0501 1.0536
1.0536 1.0924 0.9440 0.7016 0.3556 0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21855.05279677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57745421
PAW double counting = 19021.72289137 -18877.28449165
entropy T*S EENTRO = 0.03994033
eigenvalues EBANDS = -2156.23815794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20685473 eV
energy without entropy = -383.24679507 energy(sigma->0) = -383.22016818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2950995E-02 (-0.1631329E-04)
number of electron 183.9999974 magnetization
augmentation part 6.1541284 magnetization
Broyden mixing:
rms(total) = 0.11626E-02 rms(broyden)= 0.11592E-02
rms(prec ) = 0.13754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6946
7.7494 3.8533 2.4698 2.4698 1.4329 1.4329 0.9854 0.9854 1.1138 1.1138
0.9342 0.9342 1.0428 0.8756 0.7029 0.3556 0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21855.20399097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57013901
PAW double counting = 19021.74683000 -18877.30761043
entropy T*S EENTRO = 0.03995222
eigenvalues EBANDS = -2156.08343127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20980573 eV
energy without entropy = -383.24975795 energy(sigma->0) = -383.22312314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1026347E-02 (-0.4258623E-05)
number of electron 183.9999974 magnetization
augmentation part 6.1540635 magnetization
Broyden mixing:
rms(total) = 0.87970E-03 rms(broyden)= 0.87894E-03
rms(prec ) = 0.10256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7237
7.9617 4.1343 2.4529 2.4529 1.7123 1.7123 0.9851 0.9851 1.1613 1.1613
1.0343 1.0343 0.9596 0.9596 0.9016 0.7061 0.3556 0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21855.31934989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56936524
PAW double counting = 19022.51017714 -18878.07108317
entropy T*S EENTRO = 0.03997361
eigenvalues EBANDS = -2155.96822071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21083208 eV
energy without entropy = -383.25080568 energy(sigma->0) = -383.22415661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.6248891E-03 (-0.3505524E-05)
number of electron 183.9999974 magnetization
augmentation part 6.1539240 magnetization
Broyden mixing:
rms(total) = 0.57390E-03 rms(broyden)= 0.57308E-03
rms(prec ) = 0.66904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7437
8.1935 4.7235 2.5892 2.5892 1.6907 1.6907 1.0078 1.0078 1.1597 1.1597
1.0108 1.0108 1.0863 0.9776 0.9776 0.8378 0.7069 0.3556 0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21855.33811350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56864067
PAW double counting = 19021.89735984 -18877.45869238
entropy T*S EENTRO = 0.03998779
eigenvalues EBANDS = -2155.94894509
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21145697 eV
energy without entropy = -383.25144475 energy(sigma->0) = -383.22478623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2985803E-03 (-0.9165239E-06)
number of electron 183.9999974 magnetization
augmentation part 6.1539168 magnetization
Broyden mixing:
rms(total) = 0.41369E-03 rms(broyden)= 0.41194E-03
rms(prec ) = 0.48400E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7652
8.4877 4.9695 2.6396 2.6396 1.7701 1.7701 1.3279 1.3279 1.0026 1.0026
1.0738 1.0738 0.9743 0.9743 1.0468 0.9052 0.9052 0.7024 0.3556 0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21855.33791744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56815995
PAW double counting = 19021.87736940 -18877.43866123
entropy T*S EENTRO = 0.03994204
eigenvalues EBANDS = -2155.94895396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21175555 eV
energy without entropy = -383.25169758 energy(sigma->0) = -383.22506956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1426181E-03 (-0.6764669E-06)
number of electron 183.9999974 magnetization
augmentation part 6.1539584 magnetization
Broyden mixing:
rms(total) = 0.17895E-03 rms(broyden)= 0.17848E-03
rms(prec ) = 0.23522E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7835
8.6182 5.3638 2.9510 2.5400 1.9650 1.9650 1.1926 1.1926 1.0083 1.0083
1.2208 1.1542 1.1542 0.9599 0.9599 0.9601 0.9601 0.8638 0.7037 0.3556
0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21855.33987014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56778524
PAW double counting = 19021.61320937 -18877.17445072
entropy T*S EENTRO = 0.03995080
eigenvalues EBANDS = -2155.94682841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21189816 eV
energy without entropy = -383.25184896 energy(sigma->0) = -383.22521510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1022833E-03 (-0.3258046E-06)
number of electron 183.9999974 magnetization
augmentation part 6.1539584 magnetization
Broyden mixing:
rms(total) = 0.11025E-03 rms(broyden)= 0.10995E-03
rms(prec ) = 0.14599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8147
8.8054 5.6479 3.3412 2.4008 2.4008 1.6301 1.6301 1.2786 1.2786 1.2553
0.9976 0.9976 1.0594 1.0594 0.9672 0.9672 0.9604 0.9604 0.8705 0.7036
0.3556 0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21855.34307080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56808007
PAW double counting = 19021.43226270 -18876.99356051
entropy T*S EENTRO = 0.03995301
eigenvalues EBANDS = -2155.94397062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21200045 eV
energy without entropy = -383.25195346 energy(sigma->0) = -383.22531812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5066392E-04 (-0.2123123E-06)
number of electron 183.9999974 magnetization
augmentation part 6.1539574 magnetization
Broyden mixing:
rms(total) = 0.91534E-04 rms(broyden)= 0.91324E-04
rms(prec ) = 0.11337E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8527
8.8717 6.0371 3.8342 2.5848 2.5848 1.7170 1.7170 1.2693 1.2693 0.9973
0.9973 1.2041 1.2041 0.9783 0.9783 1.0917 1.0292 1.0292 0.9017 0.9017
0.7033 0.3556 0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21855.34538609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56821084
PAW double counting = 19021.40108396 -18876.96240156
entropy T*S EENTRO = 0.03995336
eigenvalues EBANDS = -2155.94181734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21205111 eV
energy without entropy = -383.25200447 energy(sigma->0) = -383.22536890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2816920E-04 (-0.1380942E-06)
number of electron 183.9999974 magnetization
augmentation part 6.1539529 magnetization
Broyden mixing:
rms(total) = 0.61864E-04 rms(broyden)= 0.61748E-04
rms(prec ) = 0.71584E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8883
8.9306 6.4152 4.1320 2.5917 2.5917 1.9206 1.9206 1.3297 1.3297 1.4194
1.4194 0.9974 0.9974 1.0705 1.0705 0.9742 0.9742 1.0420 0.9546 0.9546
0.8693 0.7034 0.3556 0.3556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21855.34200545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56821394
PAW double counting = 19021.47600741 -18877.03731478
entropy T*S EENTRO = 0.03994607
eigenvalues EBANDS = -2155.94523217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21207928 eV
energy without entropy = -383.25202535 energy(sigma->0) = -383.22539464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1051416E-04 (-0.5531421E-07)
number of electron 183.9999974 magnetization
augmentation part 6.1539526 magnetization
Broyden mixing:
rms(total) = 0.29992E-04 rms(broyden)= 0.29970E-04
rms(prec ) = 0.36971E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9063
9.0019 6.7420 4.5795 2.8561 2.4999 2.1606 2.1606 1.3065 1.3065 0.3556
0.3556 1.3196 1.3196 0.9976 0.9976 0.9805 0.9805 1.0457 1.0457 1.1248
0.7034 1.0245 1.0245 0.8847 0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21855.33661785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56808952
PAW double counting = 19021.50443583 -18877.06572516
entropy T*S EENTRO = 0.03994373
eigenvalues EBANDS = -2155.95052157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21208979 eV
energy without entropy = -383.25203352 energy(sigma->0) = -383.22540437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4824347E-05 (-0.2848677E-07)
number of electron 183.9999974 magnetization
augmentation part 6.1539526 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15520.78660011
-Hartree energ DENC = -21855.33460417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56806305
PAW double counting = 19021.52601273 -18877.08729461
entropy T*S EENTRO = 0.03994093
eigenvalues EBANDS = -2155.95251827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21209462 eV
energy without entropy = -383.25203555 energy(sigma->0) = -383.22540826
--------------------------------------------------------------------------------------------------------
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 -57.6115 2 -57.5443 3 -57.8720 4 -57.7016 5 -57.4820
6 -58.0381 7 -93.1888 8 -93.4110 9 -93.2948 10 -93.0168
11 -92.9704 12 -93.1956 13 -93.5981 14 -93.3116 15 -93.0536
16 -93.1881 17 -79.4894 18 -79.9280 19 -80.4038 20 -80.1320
21 -79.5189 22 -79.9305 23 -80.5051 24 -80.2910 25 -72.1849
26 -72.3653 27 -72.5093 28 -72.1690 29 -72.6558 30 -72.4005
31 -41.7223 32 -41.6423 33 -43.5396 34 -41.3573 35 -41.3018
36 -41.3842 37 -41.7479 38 -41.8450 39 -41.7687 40 -44.7543
41 -44.5728 42 -40.0518 43 -39.9501 44 -40.0160 45 -40.0145
46 -39.9262 47 -40.0028 48 -43.0779 49 -43.0946 50 -43.2020
51 -43.2203 52 -41.8346 53 -41.7326 54 -43.6163 55 -41.5744
56 -41.4674 57 -41.5005 58 -41.8197 59 -41.8750 60 -41.8111
61 -44.8193 62 -44.7277 63 -40.0829 64 -40.0386 65 -40.1135
66 -40.0765 67 -40.1621 68 -40.1712 69 -43.3285 70 -43.2977
71 -43.1631 72 -43.1830
E-fermi : -5.3577 XC(G=0): -1.0312 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0690 2.00000
2 -24.9238 2.00000
3 -24.5075 2.00000
4 -24.4134 2.00000
5 -24.2513 2.00000
6 -24.2206 2.00000
7 -23.7215 2.00000
8 -23.6969 2.00000
9 -20.8241 2.00000
10 -20.6941 2.00000
11 -20.5833 2.00000
12 -20.5097 2.00000
13 -19.8169 2.00000
14 -19.7446 2.00000
15 -17.4638 2.00000
16 -17.2921 2.00000
17 -16.9476 2.00000
18 -16.7263 2.00000
19 -16.4523 2.00000
20 -16.3079 2.00000
21 -13.7556 2.00000
22 -13.7393 2.00000
23 -13.4671 2.00000
24 -13.3424 2.00000
25 -13.0305 2.00000
26 -12.9829 2.00000
27 -12.5422 2.00000
28 -12.4255 2.00000
29 -12.4158 2.00000
30 -12.3451 2.00000
31 -11.8255 2.00000
32 -11.7700 2.00000
33 -11.7062 2.00000
34 -11.6199 2.00000
35 -11.5747 2.00000
36 -11.4889 2.00000
37 -10.7351 2.00000
38 -10.6577 2.00000
39 -10.4247 2.00000
40 -10.3222 2.00000
41 -10.1171 2.00000
42 -10.0446 2.00000
43 -9.8947 2.00000
44 -9.8487 2.00000
45 -9.8168 2.00000
46 -9.8131 2.00000
47 -9.7500 2.00000
48 -9.6697 2.00000
49 -9.5221 2.00000
50 -9.4906 2.00000
51 -9.4155 2.00000
52 -9.3665 2.00000
53 -9.2394 2.00000
54 -9.1886 2.00000
55 -9.1299 2.00000
56 -9.0890 2.00000
57 -8.8561 2.00000
58 -8.8216 2.00000
59 -8.7628 2.00000
60 -8.6682 2.00000
61 -8.6358 2.00000
62 -8.4704 2.00000
63 -8.3276 2.00000
64 -8.2685 2.00000
65 -8.2396 2.00000
66 -8.1551 2.00000
67 -8.0473 2.00000
68 -7.9796 2.00000
69 -7.8523 2.00000
70 -7.7950 2.00000
71 -7.7478 2.00000
72 -7.5732 2.00000
73 -7.4897 2.00000
74 -7.4098 2.00000
75 -7.3188 2.00000
76 -7.2637 2.00000
77 -7.2218 2.00000
78 -7.1597 2.00000
79 -7.0652 2.00000
80 -7.0284 2.00000
81 -6.8819 2.00000
82 -6.8366 2.00000
83 -6.7434 2.00000
84 -6.5696 2.00000
85 -6.2829 2.00000
86 -6.2695 2.00000
87 -6.0481 2.00001
88 -5.9968 2.00006
89 -5.8319 2.00404
90 -5.5836 2.06774
91 -5.5438 2.03269
92 -5.4910 1.89546
93 -0.9550 -0.00000
94 -0.6950 -0.00000
95 -0.5826 -0.00000
96 -0.4747 -0.00000
97 -0.3021 -0.00000
98 -0.2747 -0.00000
99 -0.1096 -0.00000
100 -0.0265 0.00000
101 0.0414 0.00000
102 0.1785 0.00000
103 0.2088 0.00000
104 0.2365 0.00000
105 0.2894 0.00000
106 0.3462 0.00000
107 0.4060 0.00000
108 0.4230 0.00000
109 0.4849 0.00000
110 0.5135 0.00000
111 0.5326 0.00000
112 0.5729 0.00000
113 0.6228 0.00000
114 0.6681 0.00000
115 0.7063 0.00000
116 0.7218 0.00000
117 0.7459 0.00000
118 0.7755 0.00000
119 0.8214 0.00000
120 0.8495 0.00000
121 0.8670 0.00000
122 0.8850 0.00000
123 0.9088 0.00000
124 0.9299 0.00000
125 0.9818 0.00000
126 1.0255 0.00000
127 1.0577 0.00000
128 1.0714 0.00000
129 1.0923 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
10.182 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.003 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 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.008 0.010
0.010 0.014 0.004 8.441 0.002 -0.008 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.278 -3.087 0.021 -0.193 -0.114 0.003 -0.030 -0.018
-3.087 1.335 -0.015 0.155 0.084 -0.002 0.017 0.010
0.021 -0.015 1.592 -0.005 0.005 0.137 0.005 -0.006
-0.193 0.155 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.114 0.084 0.005 -0.007 1.596 -0.006 0.002 0.129
0.003 -0.002 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 0.129 -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 3103.15611 5749.83441 6667.78383 1164.39002 1096.23197 -995.12308
Hartree 5160.69643 7777.98074 8916.65330 947.23628 932.80624 -948.31562
E(xc) -724.44811 -723.90301 -724.53208 0.60657 0.40235 0.02207
Local -10244.27862-15490.26946-17589.50018 -2069.56715 -2015.64035 1955.82068
n-local -63.20680 -63.92282 -66.35006 0.41355 0.51717 0.87199
augment 10.04842 9.32369 11.89505 -2.15540 -0.58605 -0.49297
Kinetic 2736.05402 2719.95721 2760.30317 -42.98214 -14.23791 -12.36026
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.2157938 -8.2364988 -10.9842341 -2.0582579 -0.5065782 0.4228082
in kB -1.6405929 -1.4662591 -1.9554101 -0.3664105 -0.0901809 0.0752682
external PRESSURE = -1.6874207 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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-.226E+02 0.128E+03 -.135E+02 0.234E+02 -.136E+03 0.134E+02 -.788E+00 0.826E+01 0.883E-01 -.238E-05 0.438E-04 0.179E-04
0.153E+02 0.307E+02 0.111E+03 -.185E+02 -.315E+02 -.119E+03 0.318E+01 0.811E+00 0.764E+01 0.203E-04 0.903E-05 0.523E-04
-.581E+02 0.211E+02 -.400E+02 0.595E+02 -.224E+02 0.425E+02 -.136E+01 0.126E+01 -.249E+01 -.205E-08 0.165E-04 -.958E-05
-.706E+02 0.161E+01 0.335E+02 0.726E+02 -.163E+01 -.359E+02 -.197E+01 0.180E-01 0.237E+01 -.532E-05 0.205E-04 0.930E-05
0.111E+02 -.523E+02 -.265E+02 -.128E+02 0.549E+02 0.268E+02 0.169E+01 -.254E+01 -.269E+00 0.141E-04 -.132E-04 -.197E-04
0.423E+00 0.132E+02 -.524E+02 -.144E+01 -.154E+02 0.543E+02 0.103E+01 0.218E+01 -.194E+01 0.133E-04 0.196E-04 -.232E-04
0.251E+02 -.371E+02 0.159E+01 -.281E+02 0.371E+02 -.135E+01 0.298E+01 0.102E-01 -.233E+00 0.182E-04 0.880E-05 -.124E-05
-.230E+02 -.653E+02 0.722E+00 0.240E+02 0.682E+02 -.186E+00 -.103E+01 -.286E+01 -.541E+00 -.838E-05 -.232E-04 0.194E-06
0.178E+02 0.318E+02 0.663E+02 -.213E+02 -.370E+02 -.694E+02 0.347E+01 0.534E+01 0.319E+01 0.816E-05 0.204E-04 0.121E-04
-.897E+02 -.252E+02 0.533E+02 0.962E+02 0.258E+02 -.558E+02 -.661E+01 -.556E+00 0.258E+01 -.206E-04 -.130E-05 0.187E-04
-.792E+02 0.416E+02 -.382E+02 0.838E+02 -.470E+02 0.403E+02 -.453E+01 0.529E+01 -.203E+01 -.830E-04 0.673E-04 -.525E-04
-.679E+02 -.735E+02 0.138E+02 0.715E+02 0.792E+02 -.166E+02 -.359E+01 -.565E+01 0.282E+01 -.737E-04 -.889E-04 0.162E-04
-----------------------------------------------------------------------------------------------
-.422E+02 0.218E+02 0.929E+02 -.568E-13 -.284E-13 -.249E-13 0.422E+02 -.217E+02 -.929E+02 0.148E-02 0.141E-02 0.560E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.81190 10.61699 6.34888 -0.058109 0.014763 -0.002596
11.18916 8.43737 8.54560 -0.000792 0.002411 -0.002250
13.91671 10.34158 6.18592 0.072928 0.047408 -0.016002
17.44793 7.03668 4.62985 0.010420 -0.001970 -0.017143
15.55251 7.84974 6.94316 -0.016933 -0.148385 -0.061760
15.14236 5.04251 4.00624 0.000051 0.006552 -0.001409
10.23942 9.95714 8.01491 -0.025899 -0.014437 -0.001832
12.45816 11.47391 6.28313 -0.099533 0.130038 -0.036876
7.08235 9.62844 8.35460 -0.036407 0.010964 0.004760
5.41216 7.96868 10.20336 0.005025 -0.009477 0.000439
6.96102 6.65474 7.86603 -0.003093 -0.004082 0.003609
17.30863 7.70127 6.38714 0.210539 -0.106602 -0.010230
16.96930 5.25495 4.36037 0.000533 -0.003765 0.002317
19.29671 10.10407 6.88920 -0.077100 -0.041963 -0.017498
19.02608 12.28070 8.95206 -0.003940 -0.015118 -0.003164
18.11347 12.79968 6.11179 -0.018681 0.005013 -0.036002
10.33746 11.16236 9.14325 0.006950 0.011827 0.003204
8.65131 9.51748 7.89555 0.067629 0.007534 -0.007482
12.51643 12.34766 7.71362 -0.063853 0.055561 0.060305
12.47505 12.48075 4.96501 -0.121949 0.145089 -0.095820
18.16958 6.72502 7.40506 0.157589 -0.046715 0.028425
17.98121 9.20729 6.45819 0.044473 0.047679 0.015423
17.42626 4.48171 5.77463 -0.014400 0.019086 -0.004457
17.86001 4.51454 3.16233 0.002888 -0.001224 0.003123
6.49317 8.05462 8.82594 -0.001051 -0.004334 -0.000619
6.99755 6.90254 6.16246 0.010077 0.003116 0.000326
3.98652 8.93490 10.09616 0.009338 0.011488 0.011920
18.82822 11.72544 7.29267 0.020504 -0.016387 0.065132
18.44438 12.41774 4.46266 0.071188 -0.099947 -0.083220
20.61082 12.67492 9.49399 -0.183666 -0.021768 0.037673
10.79762 9.80824 5.59800 0.014741 0.014830 0.005595
10.06338 11.35971 6.01872 -0.029637 -0.014903 0.001382
11.05107 11.80534 8.94740 -0.003369 -0.003243 0.002312
11.08927 7.61743 7.81802 -0.001077 -0.000485 0.003203
10.80894 8.07614 9.51301 0.000318 -0.003967 0.003495
12.26070 8.65691 8.66986 -0.003711 -0.002973 -0.000423
14.88901 10.86060 6.18231 -0.055164 0.107425 -0.001859
13.88749 9.71023 5.28279 -0.131026 0.116217 -0.021357
13.94344 9.66292 7.04734 -0.229416 0.228885 0.030367
13.27353 12.93408 7.86598 0.019399 0.023876 0.002710
13.32772 12.65421 4.53862 0.020710 0.013704 0.000585
6.90909 10.54235 9.52442 0.000137 -0.003775 -0.002597
6.31706 10.16047 7.18882 0.001435 -0.002233 0.001887
5.02549 6.53414 10.32587 0.003362 0.006623 0.002290
6.10319 8.45500 11.43219 0.002792 0.004249 -0.000914
8.33869 6.22097 8.24029 -0.000898 -0.000639 -0.003680
5.96722 5.58656 8.17119 -0.000694 -0.000878 -0.000601
7.79077 7.38225 5.74356 -0.001461 0.000176 -0.001961
6.14340 7.11560 5.65276 -0.011362 0.005338 -0.007672
3.98111 9.88691 10.45271 0.001257 -0.004274 -0.004935
3.30667 8.81582 9.34962 -0.005117 -0.000202 -0.004258
16.86538 7.67158 3.93964 0.007420 -0.001872 0.009956
18.50773 7.13921 4.33546 -0.003047 -0.000059 -0.003967
18.11705 5.78336 7.14253 0.018826 -0.035237 0.009273
14.99126 8.49311 6.26602 0.199659 -0.228197 -0.102930
15.49350 8.30556 7.93891 0.050692 -0.024725 0.141836
15.02556 6.89128 6.97183 0.046713 -0.279712 0.088804
14.86248 3.98039 3.93663 0.005693 -0.003850 0.002840
14.86498 5.52559 3.05558 -0.004445 -0.003033 0.001696
14.52973 5.50026 4.79760 0.001949 -0.005233 0.003824
17.50801 3.51521 5.74108 0.007172 -0.011888 -0.002819
17.46452 4.43428 2.28140 -0.004115 -0.000945 -0.011780
19.95617 9.52931 8.09914 0.000521 0.000139 -0.001402
20.24741 10.09705 5.73938 0.001112 -0.002969 -0.008959
18.19908 13.52197 9.05067 0.008010 -0.011907 -0.013289
18.53362 11.21935 9.87770 0.009484 0.014392 -0.031286
16.62073 12.78199 6.22436 -0.013459 0.005393 -0.001083
18.62199 14.17618 6.38154 -0.002263 0.005450 -0.004594
17.95520 11.64287 4.01403 0.042182 0.090661 0.048692
19.39656 12.48513 4.10045 -0.114659 -0.003762 0.051311
21.24792 11.93280 9.76223 0.093158 -0.091906 0.035490
21.11531 13.45470 9.08790 0.093451 0.123156 -0.053476
-----------------------------------------------------------------------------------
total drift: -0.000374 0.036914 -0.012081
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2120946192 eV
energy without entropy= -383.2520355526 energy(sigma->0) = -383.22540826
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.193
3 0.676 1.515 0.018 2.208
4 0.672 1.491 0.013 2.176
5 0.676 1.525 0.018 2.219
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.674 0.971 0.325 1.970
9 0.674 0.965 0.273 1.913
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.896
12 0.668 0.966 0.339 1.974
13 0.672 0.958 0.318 1.948
14 0.674 0.965 0.272 1.911
15 0.678 0.980 0.237 1.895
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.242 2.951 0.010 4.204
20 1.245 2.947 0.011 4.202
21 1.245 2.949 0.011 4.204
22 1.235 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.190 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 0.963 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 0.163 0.002 0.000 0.165
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 0.156
55 0.165 0.002 0.000 0.167
56 0.162 0.002 0.000 0.164
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.83 3.05 91.99
total amount of memory used by VASP MPI-rank0 1508495. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8017. 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): 308.654
User time (sec): 304.224
System time (sec): 4.430
Elapsed time (sec): 308.711
Maximum memory used (kb): 2891052.
Average memory used (kb): N/A
Minor page faults: 237868
Major page faults: 0
Voluntary context switches: 3450