iterations/neb0_image08_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 00:12:37
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 0.362 0.526 0.424- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.375 0.417 0.570- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.466 0.512 0.413- 39 1.10 37 1.11 38 1.12 8 1.83
4 0.580 0.357 0.308- 52 1.10 53 1.10 13 1.87 12 1.89
5 0.516 0.398 0.462- 55 1.08 57 1.09 56 1.12 12 1.84
6 0.503 0.257 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.493 0.535- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.417 0.568 0.419- 20 1.66 19 1.68 3 1.83 1 1.86
9 0.238 0.477 0.557- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.182 0.394 0.680- 44 1.49 45 1.49 27 1.72 25 1.75
11 0.234 0.328 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.575 0.390 0.426- 21 1.65 22 1.66 5 1.84 4 1.89
13 0.564 0.267 0.290- 24 1.67 23 1.67 4 1.87 6 1.87
14 0.641 0.510 0.459- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.632 0.619 0.597- 66 1.49 65 1.50 30 1.71 28 1.77
16 0.602 0.645 0.407- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.346 0.553 0.610- 33 0.98 7 1.65
18 0.290 0.471 0.527- 9 1.64 7 1.65
19 0.419 0.613 0.514- 40 0.97 8 1.68
20 0.418 0.619 0.331- 41 0.97 8 1.66
21 0.604 0.341 0.493- 54 0.98 12 1.65
22 0.598 0.465 0.430- 14 1.65 12 1.66
23 0.579 0.229 0.385- 61 0.97 13 1.67
24 0.594 0.231 0.211- 62 0.97 13 1.67
25 0.218 0.398 0.589- 9 1.74 10 1.75 11 1.76
26 0.235 0.340 0.411- 48 1.02 49 1.02 11 1.72
27 0.135 0.442 0.673- 50 1.02 51 1.02 10 1.72
28 0.626 0.591 0.486- 14 1.74 16 1.75 15 1.77
29 0.613 0.626 0.297- 69 1.02 70 1.02 16 1.73
30 0.685 0.638 0.633- 71 1.02 72 1.02 15 1.71
31 0.362 0.486 0.373- 1 1.10
32 0.337 0.563 0.402- 1 1.11
33 0.370 0.585 0.597- 17 0.98
34 0.371 0.376 0.521- 2 1.10
35 0.362 0.399 0.634- 2 1.10
36 0.411 0.428 0.578- 2 1.10
37 0.498 0.538 0.412- 3 1.11
38 0.465 0.480 0.352- 3 1.12
39 0.467 0.478 0.470- 3 1.10
40 0.444 0.642 0.525- 19 0.97
41 0.446 0.628 0.303- 20 0.97
42 0.232 0.522 0.635- 9 1.49
43 0.212 0.503 0.480- 9 1.49
44 0.169 0.322 0.689- 10 1.49
45 0.205 0.418 0.762- 10 1.49
46 0.280 0.306 0.550- 11 1.49
47 0.201 0.275 0.545- 11 1.49
48 0.262 0.364 0.383- 26 1.02
49 0.207 0.351 0.377- 26 1.02
50 0.135 0.490 0.697- 27 1.02
51 0.112 0.436 0.624- 27 1.02
52 0.560 0.388 0.262- 4 1.10
53 0.615 0.362 0.289- 4 1.10
54 0.602 0.294 0.476- 21 0.98
55 0.498 0.430 0.418- 5 1.08
56 0.515 0.420 0.529- 5 1.12
57 0.499 0.350 0.464- 5 1.09
58 0.494 0.204 0.262- 6 1.10
59 0.494 0.281 0.203- 6 1.10
60 0.482 0.280 0.320- 6 1.10
61 0.582 0.181 0.382- 23 0.97
62 0.580 0.226 0.152- 24 0.97
63 0.663 0.481 0.540- 14 1.49
64 0.673 0.510 0.382- 14 1.49
65 0.605 0.681 0.603- 15 1.50
66 0.616 0.566 0.658- 15 1.49
67 0.552 0.644 0.415- 16 1.50
68 0.619 0.714 0.425- 16 1.49
69 0.597 0.587 0.267- 29 1.02
70 0.645 0.629 0.273- 29 1.02
71 0.706 0.601 0.651- 30 1.02
72 0.702 0.678 0.606- 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)
0.362212590 0.526055970 0.423525870
0.374802490 0.417104260 0.569958040
0.465527940 0.512488690 0.413057860
0.579767130 0.356619300 0.308332540
0.516431550 0.397529360 0.461645300
0.502911220 0.256915830 0.266801290
0.343112190 0.493057850 0.534568470
0.417386450 0.568464840 0.419122080
0.237887140 0.476654120 0.557245050
0.182218790 0.393648700 0.680498460
0.233858400 0.327971130 0.524694960
0.574861420 0.389821430 0.425660710
0.563820100 0.267480920 0.290487580
0.641398970 0.509964660 0.459112540
0.632377770 0.618820330 0.596658450
0.601987550 0.644803820 0.407199190
0.346408890 0.553315460 0.609808040
0.290270910 0.471063980 0.526617030
0.419040820 0.612553220 0.514445770
0.417698820 0.619166070 0.331442900
0.603723490 0.341071890 0.493348740
0.597646010 0.465334350 0.430318790
0.579097890 0.228874040 0.384701860
0.593524590 0.230534970 0.210569950
0.218268930 0.397977960 0.588667430
0.235086340 0.340305350 0.411110160
0.134715560 0.441940410 0.673343310
0.625774720 0.591122750 0.485697830
0.613007830 0.625645950 0.296921070
0.685037010 0.638458410 0.632551900
0.361745580 0.485634390 0.373466510
0.337271310 0.563234170 0.401507310
0.370190320 0.585483900 0.596767270
0.371471180 0.376099070 0.521459630
0.362123530 0.399041980 0.634456280
0.410509640 0.428072910 0.578254260
0.498263680 0.538199920 0.412362270
0.464874530 0.480313930 0.351972410
0.466835750 0.477818350 0.470288860
0.444295240 0.641928660 0.524683890
0.446101830 0.627905950 0.302797130
0.232126060 0.522341960 0.635241110
0.212389580 0.503243140 0.479524460
0.169336810 0.321916930 0.688649600
0.205263070 0.417961800 0.762415940
0.279792790 0.306269350 0.549633020
0.200731490 0.274543680 0.545007920
0.261514250 0.364330720 0.383175060
0.206609110 0.350995060 0.377112690
0.134522520 0.489538660 0.697107770
0.112045170 0.436015540 0.623565470
0.560347350 0.388359760 0.262386640
0.615091460 0.361739010 0.288763440
0.602061950 0.293966070 0.475892680
0.497747900 0.429709030 0.417833400
0.514562920 0.420292480 0.529497720
0.499013880 0.349768640 0.464439380
0.493575380 0.203795480 0.262163360
0.493675900 0.281070440 0.203440260
0.482493540 0.279814380 0.319556890
0.581759210 0.180523920 0.382475060
0.580320950 0.226496470 0.151834540
0.663365830 0.481240870 0.539642910
0.673088120 0.509632280 0.382362830
0.604816940 0.680922670 0.603163720
0.615968430 0.565741660 0.658373740
0.552229450 0.643858930 0.414740940
0.618905240 0.713546880 0.425240760
0.596701120 0.586968710 0.267441610
0.644677530 0.629053300 0.273177630
0.706483030 0.601370110 0.650578820
0.702068880 0.677599180 0.605517960
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)
0.36221259 0.52605597 0.42352587
0.37480249 0.41710426 0.56995804
0.46552794 0.51248869 0.41305786
0.57976713 0.35661930 0.30833254
0.51643155 0.39752936 0.46164530
0.50291122 0.25691583 0.26680129
0.34311219 0.49305785 0.53456847
0.41738645 0.56846484 0.41912208
0.23788714 0.47665412 0.55724505
0.18221879 0.39364870 0.68049846
0.23385840 0.32797113 0.52469496
0.57486142 0.38982143 0.42566071
0.56382010 0.26748092 0.29048758
0.64139897 0.50996466 0.45911254
0.63237777 0.61882033 0.59665845
0.60198755 0.64480382 0.40719919
0.34640889 0.55331546 0.60980804
0.29027091 0.47106398 0.52661703
0.41904082 0.61255322 0.51444577
0.41769882 0.61916607 0.33144290
0.60372349 0.34107189 0.49334874
0.59764601 0.46533435 0.43031879
0.57909789 0.22887404 0.38470186
0.59352459 0.23053497 0.21056995
0.21826893 0.39797796 0.58866743
0.23508634 0.34030535 0.41111016
0.13471556 0.44194041 0.67334331
0.62577472 0.59112275 0.48569783
0.61300783 0.62564595 0.29692107
0.68503701 0.63845841 0.63255190
0.36174558 0.48563439 0.37346651
0.33727131 0.56323417 0.40150731
0.37019032 0.58548390 0.59676727
0.37147118 0.37609907 0.52145963
0.36212353 0.39904198 0.63445628
0.41050964 0.42807291 0.57825426
0.49826368 0.53819992 0.41236227
0.46487453 0.48031393 0.35197241
0.46683575 0.47781835 0.47028886
0.44429524 0.64192866 0.52468389
0.44610183 0.62790595 0.30279713
0.23212606 0.52234196 0.63524111
0.21238958 0.50324314 0.47952446
0.16933681 0.32191693 0.68864960
0.20526307 0.41796180 0.76241594
0.27979279 0.30626935 0.54963302
0.20073149 0.27454368 0.54500792
0.26151425 0.36433072 0.38317506
0.20660911 0.35099506 0.37711269
0.13452252 0.48953866 0.69710777
0.11204517 0.43601554 0.62356547
0.56034735 0.38835976 0.26238664
0.61509146 0.36173901 0.28876344
0.60206195 0.29396607 0.47589268
0.49774790 0.42970903 0.41783340
0.51456292 0.42029248 0.52949772
0.49901388 0.34976864 0.46443938
0.49357538 0.20379548 0.26216336
0.49367590 0.28107044 0.20344026
0.48249354 0.27981438 0.31955689
0.58175921 0.18052392 0.38247506
0.58032095 0.22649647 0.15183454
0.66336583 0.48124087 0.53964291
0.67308812 0.50963228 0.38236283
0.60481694 0.68092267 0.60316372
0.61596843 0.56574166 0.65837374
0.55222945 0.64385893 0.41474094
0.61890524 0.71354688 0.42524076
0.59670112 0.58696871 0.26744161
0.64467753 0.62905330 0.27317763
0.70648303 0.60137011 0.65057882
0.70206888 0.67759918 0.60551796
position of ions in cartesian coordinates (Angst):
10.86637770 10.52111940 6.35288805
11.24407470 8.34208520 8.54937060
13.96583820 10.24977380 6.19586790
17.39301390 7.13238600 4.62498810
15.49294650 7.95058720 6.92467950
15.08733660 5.13831660 4.00201935
10.29336570 9.86115700 8.01852705
12.52159350 11.36929680 6.28683120
7.13661420 9.53308240 8.35867575
5.46656370 7.87297400 10.20747690
7.01575200 6.55942260 7.87042440
17.24584260 7.79642860 6.38491065
16.91460300 5.34961840 4.35731370
19.24196910 10.19929320 6.88668810
18.97133310 12.37640660 8.94987675
18.05962650 12.89607640 6.10798785
10.39226670 11.06630920 9.14712060
8.70812730 9.42127960 7.89925545
12.57122460 12.25106440 7.71668655
12.53096460 12.38332140 4.97164350
18.11170470 6.82143780 7.40023110
17.92938030 9.30668700 6.45478185
17.37293670 4.57748080 5.77052790
17.80573770 4.61069940 3.15854925
6.54806790 7.95955920 8.83001145
7.05259020 6.80610700 6.16665240
4.04146680 8.83880820 10.10014965
18.77324160 11.82245500 7.28546745
18.39023490 12.51291900 4.45381605
20.55111030 12.76916820 9.48827850
10.85236740 9.71268780 5.60199765
10.11813930 11.26468340 6.02260965
11.10570960 11.70967800 8.95150905
11.14413540 7.52198140 7.82189445
10.86370590 7.98083960 9.51684420
12.31528920 8.56145820 8.67381390
14.94791040 10.76399840 6.18543405
13.94623590 9.60627860 5.27958615
14.00507250 9.55636700 7.05433290
13.32885720 12.83857320 7.87025835
13.38305490 12.55811900 4.54195695
6.96378180 10.44683920 9.52861665
6.37168740 10.06486280 7.19286690
5.08010430 6.43833860 10.32974400
6.15789210 8.35923600 11.43623910
8.39378370 6.12538700 8.24449530
6.02194470 5.49087360 8.17511880
7.84542750 7.28661440 5.74762590
6.19827330 7.01990120 5.65669035
4.03567560 9.79077320 10.45661655
3.36135510 8.72031080 9.35348205
16.81042050 7.76719520 3.93579960
18.45274380 7.23478020 4.33145160
18.06185850 5.87932140 7.13839020
14.93243700 8.59418060 6.26750100
15.43688760 8.40584960 7.94246580
14.97041640 6.99537280 6.96659070
14.80726140 4.07590960 3.93245040
14.81027700 5.62140880 3.05160390
14.47480620 5.59628760 4.79335335
17.45277630 3.61047840 5.73712590
17.40962850 4.52992940 2.27751810
19.90097490 9.62481740 8.09464365
20.19264360 10.19264560 5.73544245
18.14450820 13.61845340 9.04745580
18.47905290 11.31483320 9.87560610
16.56688350 12.87717860 6.22111410
18.56715720 14.27093760 6.37861140
17.90103360 11.73937420 4.01162415
19.34032590 12.58106600 4.09766445
21.19449090 12.02740220 9.75868230
21.06206640 13.55198360 9.08276940
--------------------------------------------------------------------------------------------------------
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 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2385
Maximum index for augmentation-charges 4249 (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) : 0.1509546E+04 (-0.4356578E+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 = 15758.35736314
-Hartree energ DENC = -21272.63284640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40791618
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00703594
eigenvalues EBANDS = -1046.42936887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1509.54598028 eV
energy without entropy = 1509.55301622 energy(sigma->0) = 1509.54832559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1255381E+04 (-0.1178037E+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 = 15758.35736314
-Hartree energ DENC = -21272.63284640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40791618
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02768319
eigenvalues EBANDS = -2301.84540736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.16466093 eV
energy without entropy = 254.13697774 energy(sigma->0) = 254.15543320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6079383E+03 (-0.6036789E+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 = 15758.35736314
-Hartree energ DENC = -21272.63284640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40791618
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02213233
eigenvalues EBANDS = -2909.77814602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353.77362859 eV
energy without entropy = -353.79576092 energy(sigma->0) = -353.78100603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7867423E+02 (-0.7831793E+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 = 15758.35736314
-Hartree energ DENC = -21272.63284640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40791618
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03045936
eigenvalues EBANDS = -2988.46070562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.44786116 eV
energy without entropy = -432.47832052 energy(sigma->0) = -432.45801428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1844619E+01 (-0.1841572E+01)
number of electron 184.0000044 magnetization
augmentation part 8.2840398 magnetization
Broyden mixing:
rms(total) = 0.42661E+01 rms(broyden)= 0.42636E+01
rms(prec ) = 0.44257E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -21272.63284640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.40791618
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03065131
eigenvalues EBANDS = -2990.30551613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.29247972 eV
energy without entropy = -434.32313103 energy(sigma->0) = -434.30269682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4594901E+02 (-0.1486341E+02)
number of electron 184.0000040 magnetization
augmentation part 6.3990043 magnetization
Broyden mixing:
rms(total) = 0.20859E+01 rms(broyden)= 0.20851E+01
rms(prec ) = 0.21239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1529
1.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -21698.61554436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.65460832
PAW double counting = 10142.57452224 -9997.09165186
entropy T*S EENTRO = 0.04530675
eigenvalues EBANDS = -2538.50977620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.34346638 eV
energy without entropy = -388.38877313 energy(sigma->0) = -388.35856863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3511598E+01 (-0.1275894E+01)
number of electron 184.0000041 magnetization
augmentation part 6.1021017 magnetization
Broyden mixing:
rms(total) = 0.10424E+01 rms(broyden)= 0.10421E+01
rms(prec ) = 0.10674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2930
1.2930 1.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -21840.11871854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.88064524
PAW double counting = 15084.63622666 -14939.89197055
entropy T*S EENTRO = 0.04709867
eigenvalues EBANDS = -2400.98421877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.83186856 eV
energy without entropy = -384.87896723 energy(sigma->0) = -384.84756812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1417974E+01 (-0.2617484E+00)
number of electron 184.0000041 magnetization
augmentation part 6.1990810 magnetization
Broyden mixing:
rms(total) = 0.42739E+00 rms(broyden)= 0.42732E+00
rms(prec ) = 0.44561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
2.2691 1.0756 1.0756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -21910.61379748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.83378265
PAW double counting = 17343.54778914 -17199.01664927
entropy T*S EENTRO = 0.01478829
eigenvalues EBANDS = -2332.77887654
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41389448 eV
energy without entropy = -383.42868277 energy(sigma->0) = -383.41882391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5565089E+00 (-0.6113932E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1696165 magnetization
Broyden mixing:
rms(total) = 0.10044E+00 rms(broyden)= 0.10036E+00
rms(prec ) = 0.11947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4100
2.2696 1.0407 1.0407 1.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -21990.81669160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98505777
PAW double counting = 19024.22695483 -18880.00079540
entropy T*S EENTRO = 0.02908436
eigenvalues EBANDS = -2255.88006427
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85738559 eV
energy without entropy = -382.88646995 energy(sigma->0) = -382.86708038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.6209714E-01 (-0.1852414E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1568681 magnetization
Broyden mixing:
rms(total) = 0.76384E-01 rms(broyden)= 0.76308E-01
rms(prec ) = 0.90684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
2.2688 1.3268 0.9948 0.9948 0.7956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22013.44623418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59043630
PAW double counting = 19091.68765101 -18947.41111604
entropy T*S EENTRO = 0.04137797
eigenvalues EBANDS = -2233.85647224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79528845 eV
energy without entropy = -382.83666642 energy(sigma->0) = -382.80908110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1186142E-01 (-0.4813913E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1553564 magnetization
Broyden mixing:
rms(total) = 0.64487E-01 rms(broyden)= 0.64366E-01
rms(prec ) = 0.79164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2454
2.1188 1.7828 1.1053 1.1053 0.8082 0.5521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22021.67619540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74881601
PAW double counting = 19094.03285287 -18949.72160759
entropy T*S EENTRO = 0.04443267
eigenvalues EBANDS = -2225.81079432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78342703 eV
energy without entropy = -382.82785970 energy(sigma->0) = -382.79823792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1555192E-01 (-0.6454785E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1566041 magnetization
Broyden mixing:
rms(total) = 0.56373E-01 rms(broyden)= 0.56131E-01
rms(prec ) = 0.68635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
2.1357 2.1357 1.1660 1.1660 0.9535 0.9535 0.3386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22035.54874831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98284004
PAW double counting = 19075.09341055 -18930.72821905
entropy T*S EENTRO = 0.04223251
eigenvalues EBANDS = -2212.20845957
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76787510 eV
energy without entropy = -382.81010761 energy(sigma->0) = -382.78195261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1019970E-01 (-0.1953779E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1551251 magnetization
Broyden mixing:
rms(total) = 0.25093E-01 rms(broyden)= 0.24944E-01
rms(prec ) = 0.36422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2942
2.4970 2.4970 1.1210 1.1210 1.0805 0.8545 0.8545 0.3281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22049.43736768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24597107
PAW double counting = 19078.45344965 -18934.05857361
entropy T*S EENTRO = 0.04399108
eigenvalues EBANDS = -2198.60421464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75767541 eV
energy without entropy = -382.80166649 energy(sigma->0) = -382.77233910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2516152E-02 (-0.1705730E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1522505 magnetization
Broyden mixing:
rms(total) = 0.35088E-01 rms(broyden)= 0.34974E-01
rms(prec ) = 0.42500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
2.9434 2.6115 1.0240 1.0240 1.0797 1.0797 0.8962 0.4264 0.3003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22061.68362918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43797747
PAW double counting = 19061.65877207 -18917.24182084
entropy T*S EENTRO = 0.04349202
eigenvalues EBANDS = -2186.57405183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76019156 eV
energy without entropy = -382.80368358 energy(sigma->0) = -382.77468890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6656427E-03 (-0.1519483E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1510269 magnetization
Broyden mixing:
rms(total) = 0.21323E-01 rms(broyden)= 0.21234E-01
rms(prec ) = 0.27170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2373
3.0962 2.5652 1.0760 1.0760 1.1158 1.1158 0.9773 0.6730 0.3666 0.3111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22068.54653552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52521608
PAW double counting = 19043.39165799 -18898.95970721
entropy T*S EENTRO = 0.04363754
eigenvalues EBANDS = -2179.81419481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76085720 eV
energy without entropy = -382.80449474 energy(sigma->0) = -382.77540305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.7933254E-02 (-0.5202948E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1508745 magnetization
Broyden mixing:
rms(total) = 0.10308E-01 rms(broyden)= 0.10256E-01
rms(prec ) = 0.16061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3496
3.6593 2.4559 1.9124 1.0425 1.0425 1.1547 1.1547 1.0074 0.7353 0.3720
0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22073.72389886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56897650
PAW double counting = 19034.11968615 -18889.68517111
entropy T*S EENTRO = 0.04415245
eigenvalues EBANDS = -2174.69160433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76879046 eV
energy without entropy = -382.81294291 energy(sigma->0) = -382.78350794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1613161E-01 (-0.4060441E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1502773 magnetization
Broyden mixing:
rms(total) = 0.72848E-02 rms(broyden)= 0.72708E-02
rms(prec ) = 0.10010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4186
4.5047 2.4500 2.3650 1.0467 1.0467 0.9818 0.9818 1.0978 1.0978 0.7693
0.3732 0.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22084.04268315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65280166
PAW double counting = 19021.86767518 -18877.42986676
entropy T*S EENTRO = 0.04453004
eigenvalues EBANDS = -2164.47644777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78492207 eV
energy without entropy = -382.82945211 energy(sigma->0) = -382.79976542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7507478E-02 (-0.1713146E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1502395 magnetization
Broyden mixing:
rms(total) = 0.73817E-02 rms(broyden)= 0.73763E-02
rms(prec ) = 0.88792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4512
4.9738 2.3705 2.3705 1.3356 1.3356 0.9695 0.9695 1.1213 1.0083 1.0083
0.7224 0.3724 0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22088.29455391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67283162
PAW double counting = 19015.19711558 -18870.75756368
entropy T*S EENTRO = 0.04507661
eigenvalues EBANDS = -2160.25440450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79242955 eV
energy without entropy = -382.83750616 energy(sigma->0) = -382.80745509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8302146E-02 (-0.9263169E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1500345 magnetization
Broyden mixing:
rms(total) = 0.36283E-02 rms(broyden)= 0.36046E-02
rms(prec ) = 0.46754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5656
6.0020 2.9243 2.4761 1.5228 1.5228 0.9556 0.9556 1.0691 1.0691 1.1225
0.8729 0.7451 0.3725 0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22090.52645534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67302919
PAW double counting = 19019.72688777 -18875.28605175
entropy T*S EENTRO = 0.04562911
eigenvalues EBANDS = -2158.03283940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80073169 eV
energy without entropy = -382.84636081 energy(sigma->0) = -382.81594140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.5992703E-02 (-0.3969188E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1498717 magnetization
Broyden mixing:
rms(total) = 0.25257E-02 rms(broyden)= 0.25211E-02
rms(prec ) = 0.32438E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5463
6.3779 2.9019 2.4245 1.5731 1.5731 0.9911 0.9911 1.1667 1.0416 1.0416
0.8634 0.8634 0.7044 0.3724 0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22092.14100593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.67134158
PAW double counting = 19023.83420188 -18879.39371391
entropy T*S EENTRO = 0.04649755
eigenvalues EBANDS = -2156.42311430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80672440 eV
energy without entropy = -382.85322195 energy(sigma->0) = -382.82222358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1589329E-02 (-0.1056188E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1500631 magnetization
Broyden mixing:
rms(total) = 0.25909E-02 rms(broyden)= 0.25877E-02
rms(prec ) = 0.32541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4560
6.3738 2.9047 2.4276 1.5794 1.5794 0.9934 0.9934 1.1646 1.0392 1.0392
0.8598 0.8598 0.6991 0.3724 0.3087 0.1016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22092.35645819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66772746
PAW double counting = 19022.87209676 -18878.43057160
entropy T*S EENTRO = 0.04709135
eigenvalues EBANDS = -2156.20726823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80831373 eV
energy without entropy = -382.85540507 energy(sigma->0) = -382.82401084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.6708038E-03 (-0.2950284E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1499881 magnetization
Broyden mixing:
rms(total) = 0.27643E-02 rms(broyden)= 0.27630E-02
rms(prec ) = 0.34322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4420
6.4153 2.9167 2.4384 1.6025 1.6025 0.6685 1.1890 0.9895 0.9895 1.0404
1.0404 0.8824 0.8824 0.7054 0.3087 0.3725 0.4701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22092.38352395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66642341
PAW double counting = 19023.57027726 -18879.12877796
entropy T*S EENTRO = 0.04745018
eigenvalues EBANDS = -2156.17990219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80898453 eV
energy without entropy = -382.85643471 energy(sigma->0) = -382.82480126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) : 0.3741467E-04 (-0.9106834E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1500105 magnetization
Broyden mixing:
rms(total) = 0.27944E-02 rms(broyden)= 0.27942E-02
rms(prec ) = 0.33837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
6.4975 2.9174 1.8227 2.4226 1.6056 1.6056 1.2556 0.9825 0.9825 1.0604
1.0604 0.8833 0.8833 0.7049 0.3087 0.3724 0.5794 0.5794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22092.39193968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66665834
PAW double counting = 19023.84879435 -18879.40734950
entropy T*S EENTRO = 0.04714831
eigenvalues EBANDS = -2156.17132767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80894712 eV
energy without entropy = -382.85609543 energy(sigma->0) = -382.82466322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) : 0.1214931E-03 (-0.3494440E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1500868 magnetization
Broyden mixing:
rms(total) = 0.24866E-02 rms(broyden)= 0.24842E-02
rms(prec ) = 0.30215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5706
6.9012 2.8190 3.1768 2.4008 1.7084 1.7084 1.2088 1.2088 1.2336 0.9323
0.9323 0.8384 0.8384 0.8703 0.8703 0.7563 0.7563 0.3087 0.3724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22092.38928099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66657148
PAW double counting = 19023.53686439 -18879.09527606
entropy T*S EENTRO = 0.04651078
eigenvalues EBANDS = -2156.17328396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80882562 eV
energy without entropy = -382.85533640 energy(sigma->0) = -382.82432922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.2505977E-02 (-0.2761396E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1501021 magnetization
Broyden mixing:
rms(total) = 0.17406E-02 rms(broyden)= 0.17278E-02
rms(prec ) = 0.20430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6102
7.2184 3.2344 3.4691 2.2781 2.2781 1.4842 1.4842 1.1896 1.1896 0.9623
0.9623 0.9696 0.9696 0.3087 0.3724 0.8135 0.8135 0.7307 0.7377 0.7377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22092.62100304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66245046
PAW double counting = 19026.04959703 -18881.60793252
entropy T*S EENTRO = 0.04520881
eigenvalues EBANDS = -2155.93872107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81133160 eV
energy without entropy = -382.85654041 energy(sigma->0) = -382.82640120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.1323148E-02 (-0.1684418E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1499357 magnetization
Broyden mixing:
rms(total) = 0.18172E-02 rms(broyden)= 0.18125E-02
rms(prec ) = 0.19999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5877
7.2722 3.4503 3.5601 2.3093 2.3093 1.4984 1.4984 1.1608 1.1608 0.9749
0.9749 0.9733 0.9733 0.8509 0.8509 0.8330 0.7320 0.3087 0.3724 0.6385
0.6385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22092.69471222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66000708
PAW double counting = 19027.16775605 -18882.72618041
entropy T*S EENTRO = 0.04447892
eigenvalues EBANDS = -2155.86307290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81265475 eV
energy without entropy = -382.85713367 energy(sigma->0) = -382.82748105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.3207347E-03 (-0.2866649E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1499271 magnetization
Broyden mixing:
rms(total) = 0.15678E-02 rms(broyden)= 0.15655E-02
rms(prec ) = 0.17312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6282
7.5956 3.6968 3.8035 2.3966 2.3966 1.4947 1.4947 1.1992 1.1992 1.1703
1.1703 0.9794 0.9794 0.9937 0.9937 0.9426 0.3087 0.3724 0.7251 0.6663
0.6206 0.6206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22092.69797361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65978867
PAW double counting = 19027.12393142 -18882.68239874
entropy T*S EENTRO = 0.04408845
eigenvalues EBANDS = -2155.85948041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81297548 eV
energy without entropy = -382.85706394 energy(sigma->0) = -382.82767163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9025952E-03 (-0.6281505E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1499628 magnetization
Broyden mixing:
rms(total) = 0.10295E-02 rms(broyden)= 0.10227E-02
rms(prec ) = 0.11295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6847
8.1430 3.7856 4.6028 2.5795 2.5795 1.7342 1.3574 1.3574 1.2607 1.2607
0.9587 0.9587 1.0141 1.0141 0.9336 0.9336 0.3087 0.3724 0.7535 0.7535
0.7148 0.6860 0.6860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22092.69563295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65774352
PAW double counting = 19026.12084655 -18881.67913976
entropy T*S EENTRO = 0.04341853
eigenvalues EBANDS = -2155.86018270
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81387808 eV
energy without entropy = -382.85729661 energy(sigma->0) = -382.82835092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6748216E-03 (-0.8018768E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1499483 magnetization
Broyden mixing:
rms(total) = 0.82306E-03 rms(broyden)= 0.81923E-03
rms(prec ) = 0.88536E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6606
8.2094 4.7099 3.8147 2.6022 2.6022 1.8365 1.4709 1.4709 1.2096 1.2096
1.0254 1.0254 0.9461 0.9461 0.8423 0.8423 0.8816 0.8816 0.3087 0.3724
0.7005 0.7005 0.6224 0.6224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22092.70624960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65732826
PAW double counting = 19025.98778781 -18881.54613819
entropy T*S EENTRO = 0.04295622
eigenvalues EBANDS = -2155.84930614
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81455290 eV
energy without entropy = -382.85750912 energy(sigma->0) = -382.82887164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1520334E-03 (-0.1784896E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1499189 magnetization
Broyden mixing:
rms(total) = 0.78239E-03 rms(broyden)= 0.78093E-03
rms(prec ) = 0.83015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6466
8.2914 4.7285 3.8418 2.5383 2.5383 1.8664 1.6195 1.6195 1.1574 1.1574
1.0553 1.0553 0.9649 0.9649 0.8983 0.8983 0.9227 0.9227 0.3087 0.3724
0.6694 0.6694 0.7129 0.7129 0.6788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22092.69355129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65745889
PAW double counting = 19025.70654771 -18881.26489529
entropy T*S EENTRO = 0.04272798
eigenvalues EBANDS = -2155.86206167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81470493 eV
energy without entropy = -382.85743291 energy(sigma->0) = -382.82894759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.9279035E-04 (-0.6611733E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1499265 magnetization
Broyden mixing:
rms(total) = 0.71792E-03 rms(broyden)= 0.71707E-03
rms(prec ) = 0.75436E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7091
8.4854 5.2495 3.8775 3.1583 2.4566 2.2547 1.5979 1.5979 1.3283 1.3283
0.9163 0.9163 1.1308 1.0559 1.0559 0.9567 0.9567 1.0232 0.3087 0.3724
0.8327 0.8327 0.7268 0.6819 0.6682 0.6682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22092.67890525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65740551
PAW double counting = 19025.59567435 -18881.15401365
entropy T*S EENTRO = 0.04251297
eigenvalues EBANDS = -2155.87654039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81479772 eV
energy without entropy = -382.85731069 energy(sigma->0) = -382.82896871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.1875115E-03 (-0.3168488E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1499382 magnetization
Broyden mixing:
rms(total) = 0.53628E-03 rms(broyden)= 0.53220E-03
rms(prec ) = 0.55514E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6876
8.5718 5.4201 3.8813 3.2298 2.4564 2.1839 1.6060 1.6060 1.4099 1.4099
1.1734 1.0914 1.0914 0.9556 0.9556 0.8793 0.8793 0.9120 0.9120 0.9165
0.3087 0.3724 0.6551 0.6551 0.7325 0.6837 0.6153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22092.62848348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65732116
PAW double counting = 19025.08129484 -18880.63949510
entropy T*S EENTRO = 0.04204063
eigenvalues EBANDS = -2155.92673201
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81498523 eV
energy without entropy = -382.85702587 energy(sigma->0) = -382.82899878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.2536038E-04 (-0.2975682E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1499333 magnetization
Broyden mixing:
rms(total) = 0.47326E-03 rms(broyden)= 0.47193E-03
rms(prec ) = 0.50389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6587
8.6259 5.5590 3.8873 3.4500 2.3855 2.2329 1.6748 1.6748 1.3162 1.3162
1.1811 1.1811 1.1017 0.9619 0.9619 0.9630 0.9630 0.7886 0.7886 0.9059
0.6572 0.6572 0.3087 0.3724 0.7380 0.6724 0.6724 0.4454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22092.61839527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65726658
PAW double counting = 19025.12137444 -18880.67954656
entropy T*S EENTRO = 0.04195563
eigenvalues EBANDS = -2155.93673414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81501059 eV
energy without entropy = -382.85696623 energy(sigma->0) = -382.82899581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1561569E-04 (-0.1769535E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1499358 magnetization
Broyden mixing:
rms(total) = 0.39534E-03 rms(broyden)= 0.39486E-03
rms(prec ) = 0.42445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7264
8.7720 6.0254 3.9038 4.1696 2.5603 2.5603 1.7096 1.7096 1.4869 1.4869
1.1008 1.1008 1.1278 1.1278 1.1220 0.9657 0.9657 0.8287 0.8287 0.3087
0.3724 0.8720 0.8720 0.6594 0.6594 0.7466 0.7466 0.6980 0.5787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22092.60330508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65727280
PAW double counting = 19025.04254553 -18880.60069123
entropy T*S EENTRO = 0.04183896
eigenvalues EBANDS = -2155.95175593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81502621 eV
energy without entropy = -382.85686517 energy(sigma->0) = -382.82897253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.3114045E-04 (-0.2646156E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1499322 magnetization
Broyden mixing:
rms(total) = 0.43109E-03 rms(broyden)= 0.42879E-03
rms(prec ) = 0.46154E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6672
8.7565 5.9098 3.9003 4.0119 2.5589 2.5589 1.7515 1.7515 1.4476 1.4476
0.2385 1.1767 1.1767 1.0758 1.0758 1.0890 0.9601 0.9601 0.8120 0.8120
0.8918 0.8918 0.3087 0.3724 0.6581 0.6581 0.7396 0.7396 0.6998 0.5859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22092.55287234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65736157
PAW double counting = 19024.94899289 -18880.50714720
entropy T*S EENTRO = 0.04143900
eigenvalues EBANDS = -2156.00190000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81505735 eV
energy without entropy = -382.85649635 energy(sigma->0) = -382.82887035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) : 0.5196724E-05 (-0.8628174E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1499322 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15758.35736314
-Hartree energ DENC = -22092.57914629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65735906
PAW double counting = 19025.00281208 -18880.56096962
entropy T*S EENTRO = 0.04165018
eigenvalues EBANDS = -2155.97582629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81505215 eV
energy without entropy = -382.85670233 energy(sigma->0) = -382.82893555
--------------------------------------------------------------------------------------------------------
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 -57.5977 2 -57.5465 3 -57.9463 4 -57.6964 5 -57.4500
6 -58.0455 7 -93.1748 8 -93.3884 9 -93.3106 10 -93.0292
11 -92.9827 12 -93.2074 13 -93.5983 14 -93.2843 15 -93.0576
16 -93.1682 17 -79.4761 18 -79.9318 19 -80.3636 20 -80.1014
21 -79.5219 22 -79.9121 23 -80.5141 24 -80.2892 25 -72.1996
26 -72.3790 27 -72.5231 28 -72.1487 29 -72.6095 30 -72.4359
31 -41.7090 32 -41.6208 33 -43.5236 34 -41.3614 35 -41.3030
36 -41.3959 37 -41.7941 38 -41.8650 39 -41.8785 40 -44.7016
41 -44.5297 42 -40.0648 43 -39.9664 44 -40.0281 45 -40.0250
46 -39.9355 47 -40.0136 48 -43.0872 49 -43.1031 50 -43.2151
51 -43.2304 52 -41.8368 53 -41.7226 54 -43.6169 55 -41.8380
56 -41.3845 57 -41.5628 58 -41.8237 59 -41.8852 60 -41.8213
61 -44.8215 62 -44.7218 63 -40.0830 64 -40.0029 65 -40.1101
66 -40.0859 67 -40.1480 68 -40.1634 69 -43.3316 70 -43.2975
71 -43.1492 72 -43.1564
E-fermi : -5.3716 XC(G=0): -1.0343 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0745 2.00000
2 -24.8769 2.00000
3 -24.5068 2.00000
4 -24.3721 2.00000
5 -24.2355 2.00000
6 -24.2147 2.00000
7 -23.7112 2.00000
8 -23.6879 2.00000
9 -20.8033 2.00000
10 -20.7080 2.00000
11 -20.5866 2.00000
12 -20.5220 2.00000
13 -19.7965 2.00000
14 -19.7589 2.00000
15 -17.7152 2.00000
16 -17.2982 2.00000
17 -16.9776 2.00000
18 -16.7117 2.00000
19 -16.4482 2.00000
20 -16.2437 2.00000
21 -13.7555 2.00000
22 -13.7295 2.00000
23 -13.4624 2.00000
24 -13.3204 2.00000
25 -13.0179 2.00000
26 -12.9950 2.00000
27 -12.5440 2.00000
28 -12.4244 2.00000
29 -12.3825 2.00000
30 -12.3412 2.00000
31 -11.8225 2.00000
32 -11.7715 2.00000
33 -11.7082 2.00000
34 -11.6289 2.00000
35 -11.5566 2.00000
36 -11.4963 2.00000
37 -10.7435 2.00000
38 -10.7186 2.00000
39 -10.5932 2.00000
40 -10.3232 2.00000
41 -10.1672 2.00000
42 -10.0981 2.00000
43 -9.9010 2.00000
44 -9.8549 2.00000
45 -9.8288 2.00000
46 -9.8197 2.00000
47 -9.7677 2.00000
48 -9.6535 2.00000
49 -9.5214 2.00000
50 -9.4689 2.00000
51 -9.4212 2.00000
52 -9.3744 2.00000
53 -9.2367 2.00000
54 -9.1758 2.00000
55 -9.1264 2.00000
56 -9.0550 2.00000
57 -8.8609 2.00000
58 -8.8266 2.00000
59 -8.7310 2.00000
60 -8.6645 2.00000
61 -8.6192 2.00000
62 -8.4361 2.00000
63 -8.3162 2.00000
64 -8.2644 2.00000
65 -8.2275 2.00000
66 -8.1490 2.00000
67 -8.0492 2.00000
68 -7.9398 2.00000
69 -7.8569 2.00000
70 -7.7686 2.00000
71 -7.7306 2.00000
72 -7.5792 2.00000
73 -7.4906 2.00000
74 -7.4111 2.00000
75 -7.3267 2.00000
76 -7.2730 2.00000
77 -7.2106 2.00000
78 -7.1544 2.00000
79 -7.0369 2.00000
80 -7.0240 2.00000
81 -6.8845 2.00000
82 -6.8240 2.00000
83 -6.7442 2.00000
84 -6.5153 2.00000
85 -6.2818 2.00000
86 -6.2701 2.00000
87 -6.0407 2.00002
88 -5.9634 2.00023
89 -5.7999 2.00986
90 -5.5966 2.06744
91 -5.5553 2.02907
92 -5.5044 1.89338
93 -0.9692 -0.00000
94 -0.6852 -0.00000
95 -0.5840 -0.00000
96 -0.4795 -0.00000
97 -0.3098 -0.00000
98 -0.2709 -0.00000
99 -0.1155 -0.00000
100 -0.0349 0.00000
101 0.0437 0.00000
102 0.1736 0.00000
103 0.2074 0.00000
104 0.2315 0.00000
105 0.2914 0.00000
106 0.3472 0.00000
107 0.4023 0.00000
108 0.4177 0.00000
109 0.4885 0.00000
110 0.5251 0.00000
111 0.5293 0.00000
112 0.5639 0.00000
113 0.6256 0.00000
114 0.6704 0.00000
115 0.7065 0.00000
116 0.7184 0.00000
117 0.7371 0.00000
118 0.7718 0.00000
119 0.8111 0.00000
120 0.8465 0.00000
121 0.8647 0.00000
122 0.8838 0.00000
123 0.8999 0.00000
124 0.9266 0.00000
125 0.9652 0.00000
126 1.0267 0.00000
127 1.0488 0.00000
128 1.0635 0.00000
129 1.0840 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 8.439 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 8.439 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
7.254 -3.073 0.018 -0.193 -0.117 0.002 -0.030 -0.018
-3.073 1.328 -0.013 0.156 0.087 -0.001 0.017 0.010
0.018 -0.013 1.592 -0.006 0.004 0.137 0.005 -0.006
-0.193 0.156 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.117 0.087 0.004 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3119.93771 5829.93823 6808.46898 1216.46691 1106.29834 -1028.24159
Hartree 5165.19239 7858.16949 9069.17943 1008.95077 944.83290 -981.37710
E(xc) -724.49926 -723.91029 -724.60438 0.55007 0.39454 0.02165
Local -10264.73547-15650.54658-17884.26208 -2184.23695 -2037.97702 2022.01064
n-local -62.44390 -63.77130 -66.22341 0.23375 0.55392 0.92606
augment 9.98977 9.30364 11.90470 -2.12599 -0.58099 -0.49487
Kinetic 2735.96261 2720.86679 2760.69393 -43.31163 -14.60280 -11.95264
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8333922 -7.1872737 -12.0800854 -3.4730786 -1.0811113 0.8921574
in kB -1.3944982 -1.2794763 -2.1504932 -0.6182764 -0.1924591 0.1588216
external PRESSURE = -1.6081559 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.102E+03 -.180E+02 0.115E+03 -.100E+03 0.178E+02 -.112E+03 -.140E+01 0.160E+00 -.339E+01 -.154E-03 -.175E-04 0.141E-03
-.159E+02 0.130E+03 -.842E+02 0.141E+02 -.128E+03 0.834E+02 0.176E+01 -.249E+01 0.783E+00 -.333E-03 -.612E-04 0.239E-03
-.182E+02 -.126E+02 0.488E+02 0.158E+02 0.144E+02 -.480E+02 0.264E+01 -.191E+01 -.110E+01 -.282E-03 -.140E-03 -.859E-05
-.768E+02 -.326E+01 0.128E+03 0.757E+02 0.176E+01 -.125E+03 0.109E+01 0.149E+01 -.331E+01 -.110E-03 -.243E-03 -.139E-04
0.510E+02 0.685E+02 -.726E+02 -.483E+02 -.682E+02 0.715E+02 -.231E+01 -.631E+00 0.190E+01 -.370E-03 -.469E-03 0.308E-03
0.112E+03 0.985E+02 0.788E+02 -.109E+03 -.984E+02 -.779E+02 -.297E+01 -.196E+00 -.826E+00 -.491E-04 0.139E-03 0.249E-03
0.211E+02 0.215E+02 -.548E+01 -.175E+02 -.216E+02 0.540E+01 -.353E+01 0.137E+00 0.714E-01 -.692E-04 0.196E-05 0.273E-03
0.258E+02 -.341E+02 0.572E+02 -.244E+02 0.306E+02 -.583E+02 -.190E+01 0.400E+01 0.111E+01 0.541E-04 0.241E-04 0.126E-03
0.180E+03 -.127E+03 -.132E+02 -.182E+03 0.129E+03 0.138E+02 0.239E+01 -.202E+01 -.617E+00 -.843E-03 -.181E-02 0.608E-03
0.956E+02 0.768E+02 -.135E+03 -.960E+02 -.776E+02 0.137E+03 0.409E+00 0.862E+00 -.222E+01 0.886E-03 0.746E-03 -.164E-02
0.670E+02 0.185E+03 -.170E+02 -.664E+02 -.187E+03 0.163E+02 -.531E+00 0.235E+01 0.699E+00 -.455E-03 0.185E-02 0.165E-03
-.201E+02 0.411E+02 0.866E+01 0.173E+02 -.440E+02 -.856E+01 0.323E+01 0.287E+01 -.196E+00 -.791E-04 -.831E-03 0.413E-03
0.605E+01 0.584E+02 0.805E+02 -.847E+01 -.564E+02 -.815E+02 0.242E+01 -.197E+01 0.922E+00 0.285E-04 0.113E-03 0.340E-03
-.241E+03 0.914E+01 -.197E+02 0.244E+03 -.920E+01 0.205E+02 -.326E+01 0.951E-01 -.824E+00 0.583E-03 -.121E-02 0.982E-03
-.184E+02 -.793E+02 -.134E+03 0.177E+02 0.799E+02 0.136E+03 0.513E+00 -.670E+00 -.258E+01 0.239E-02 0.615E-03 0.507E-03
-.144E+02 -.186E+03 0.199E+02 0.138E+02 0.187E+03 -.206E+02 0.671E+00 -.151E+01 0.502E+00 -.208E-02 0.174E-02 0.555E-02
0.122E+03 -.188E+03 -.281E+03 -.147E+03 0.187E+03 0.310E+03 0.251E+02 0.147E+01 -.286E+02 -.368E-03 -.521E-03 0.156E-03
0.156E+03 -.226E+01 0.457E+02 -.155E+03 -.771E+01 -.567E+02 -.991E+00 0.994E+01 0.110E+02 -.163E-02 -.950E-03 0.791E-03
0.909E+01 -.260E+03 -.169E+03 -.382E+02 0.253E+03 0.186E+03 0.291E+02 0.786E+01 -.172E+02 -.182E-03 -.183E-03 -.145E-03
0.999E+02 -.243E+03 0.248E+03 -.135E+03 0.255E+03 -.255E+03 0.354E+02 -.117E+02 0.720E+01 0.157E-03 -.232E-03 0.111E-03
-.241E+03 0.149E+03 -.256E+03 0.259E+03 -.132E+03 0.285E+03 -.179E+02 -.173E+02 -.290E+02 -.185E-03 -.587E-03 0.584E-03
-.119E+03 -.585E+02 0.232E+02 0.107E+03 0.690E+02 -.298E+02 0.122E+02 -.107E+02 0.651E+01 -.597E-03 -.248E-02 0.592E-03
-.106E+03 0.264E+03 -.138E+03 0.111E+03 -.239E+03 0.163E+03 -.485E+01 -.246E+02 -.251E+02 -.290E-03 0.429E-03 0.548E-03
-.211E+03 0.189E+03 0.208E+03 0.244E+03 -.199E+03 -.194E+03 -.334E+02 0.104E+02 -.142E+02 -.363E-03 0.373E-03 0.489E-03
0.135E+03 0.646E+02 -.550E+02 -.135E+03 -.661E+02 0.557E+02 -.270E+00 0.155E+01 -.640E+00 -.651E-03 0.254E-03 -.462E-03
0.109E+03 0.134E+03 0.161E+03 -.107E+03 -.149E+03 -.158E+03 -.238E+01 0.153E+02 -.262E+01 -.181E-03 0.382E-03 0.134E-02
0.213E+03 -.300E+02 -.702E+02 -.213E+03 0.204E+02 0.795E+02 -.321E+00 0.961E+01 -.931E+01 0.163E-02 -.311E-03 -.702E-03
-.119E+03 -.105E+03 -.424E+02 0.120E+03 0.105E+03 0.427E+02 -.625E+00 -.799E+00 -.405E-01 0.320E-03 -.855E-03 0.407E-02
-.876E+02 -.138E+03 0.180E+03 0.796E+02 0.151E+03 -.180E+03 0.797E+01 -.137E+02 0.800E-01 0.130E-02 -.270E-02 -.109E-02
-.179E+03 -.960E+02 -.126E+03 0.169E+03 0.998E+02 0.136E+03 0.102E+02 -.375E+01 -.106E+02 -.142E-02 0.182E-03 0.662E-03
0.234E+02 0.430E+02 0.692E+02 -.235E+02 -.469E+02 -.728E+02 0.121E+00 0.383E+01 0.360E+01 -.844E-05 -.134E-04 0.514E-05
0.678E+02 -.543E+02 0.447E+02 -.714E+02 0.578E+02 -.463E+02 0.359E+01 -.352E+01 0.161E+01 0.854E-05 -.393E-04 0.364E-04
-.369E+02 -.855E+02 -.297E+02 0.427E+02 0.909E+02 0.283E+02 -.580E+01 -.539E+01 0.143E+01 -.769E-04 -.113E-03 0.975E-05
0.507E+01 0.734E+02 0.255E+02 -.555E+01 -.774E+02 -.290E+02 0.485E+00 0.403E+01 0.350E+01 -.399E-04 0.311E-04 0.662E-04
0.140E+02 0.448E+02 -.732E+02 -.158E+02 -.466E+02 0.780E+02 0.185E+01 0.179E+01 -.474E+01 -.570E-04 0.942E-05 0.293E-04
-.496E+02 0.167E+02 -.337E+02 0.548E+02 -.157E+02 0.343E+02 -.522E+01 -.102E+01 -.657E+00 0.155E-04 -.232E-04 0.457E-04
-.468E+02 -.384E+02 0.890E+01 0.512E+02 0.409E+02 -.890E+01 -.471E+01 -.239E+01 0.286E-01 -.788E-04 0.445E-04 -.166E-04
0.752E+01 0.289E+02 0.690E+02 -.783E+01 -.313E+02 -.728E+02 0.824E-01 0.290E+01 0.419E+01 -.366E-04 -.488E-04 -.968E-04
0.258E+01 0.271E+02 -.459E+02 -.281E+01 -.298E+02 0.500E+02 -.275E+00 0.344E+01 -.423E+01 -.360E-04 -.865E-04 0.466E-04
-.691E+02 -.932E+02 -.374E+02 0.755E+02 0.983E+02 0.389E+02 -.636E+01 -.508E+01 -.150E+01 -.551E-04 -.410E-04 -.656E-04
-.693E+02 -.499E+02 0.730E+02 0.764E+02 0.515E+02 -.768E+02 -.714E+01 -.164E+01 0.384E+01 0.193E-03 0.170E-04 -.943E-04
0.310E+02 -.470E+02 -.380E+02 -.313E+02 0.489E+02 0.404E+02 0.310E+00 -.192E+01 -.241E+01 -.542E-04 -.391E-03 -.105E-03
0.532E+02 -.356E+02 0.374E+02 -.548E+02 0.367E+02 -.398E+02 0.159E+01 -.110E+01 0.242E+01 0.354E-04 -.340E-03 0.246E-03
0.333E+02 0.508E+02 -.234E+02 -.341E+02 -.538E+02 0.236E+02 0.820E+00 0.299E+01 -.285E+00 0.248E-03 0.415E-03 -.234E-03
0.328E+01 -.314E+01 -.555E+02 -.184E+01 0.413E+01 0.581E+02 -.144E+01 -.989E+00 -.256E+01 0.593E-05 -.364E-05 -.411E-03
-.173E+02 0.500E+02 -.142E+02 0.201E+02 -.509E+02 0.150E+02 -.284E+01 0.908E+00 -.779E+00 -.267E-03 0.296E-03 -.199E-04
0.405E+02 0.567E+02 -.516E+01 -.425E+02 -.590E+02 0.579E+01 0.205E+01 0.225E+01 -.628E+00 0.174E-03 0.481E-03 -.315E-04
-.335E+02 -.105E+02 0.611E+02 0.392E+02 0.138E+02 -.641E+02 -.565E+01 -.330E+01 0.299E+01 -.438E-03 -.167E-03 0.379E-03
0.846E+02 0.145E+01 0.623E+02 -.906E+02 -.475E-01 -.660E+02 0.602E+01 -.141E+01 0.364E+01 0.452E-03 -.288E-04 0.446E-03
0.346E+02 -.776E+02 -.371E+02 -.346E+02 0.843E+02 0.397E+02 0.701E-01 -.673E+01 -.262E+01 0.199E-03 -.403E-03 -.238E-03
0.845E+02 0.419E+01 0.468E+02 -.894E+02 -.508E+01 -.520E+02 0.487E+01 0.884E+00 0.523E+01 0.456E-03 0.328E-04 0.162E-03
0.163E+02 -.337E+02 0.697E+02 -.190E+02 0.368E+02 -.730E+02 0.273E+01 -.305E+01 0.329E+01 -.581E-04 0.193E-04 -.819E-04
-.851E+02 -.424E+01 0.446E+02 0.902E+02 0.476E+01 -.460E+02 -.507E+01 -.512E+00 0.143E+01 -.291E-04 -.173E-04 -.144E-04
-.337E+02 0.103E+03 -.196E+02 0.334E+02 -.110E+03 0.176E+02 0.285E+00 0.782E+01 0.200E+01 -.472E-04 0.230E-03 0.144E-03
0.282E+02 -.582E+01 0.319E+02 -.308E+02 0.882E+01 -.357E+02 0.305E+01 -.350E+01 0.350E+01 -.653E-04 -.100E-03 0.399E-04
0.624E+01 -.609E+01 -.778E+02 -.636E+01 0.789E+01 0.821E+02 0.238E+00 -.205E+01 -.469E+01 -.710E-04 -.132E-03 0.230E-04
0.413E+02 0.670E+02 -.203E+02 -.440E+02 -.722E+02 0.206E+02 0.269E+01 0.478E+01 -.255E+00 0.772E-05 -.160E-04 0.683E-04
0.363E+02 0.778E+02 0.169E+02 -.378E+02 -.830E+02 -.172E+02 0.142E+01 0.518E+01 0.338E+00 -.701E-05 0.585E-07 0.540E-04
0.351E+02 -.594E+01 0.695E+02 -.365E+02 0.827E+01 -.741E+02 0.142E+01 -.233E+01 0.460E+01 -.259E-04 0.925E-04 -.359E-04
0.564E+02 0.631E+01 -.218E+02 -.594E+02 -.410E+01 0.257E+02 0.304E+01 -.222E+01 -.386E+01 -.164E-04 0.651E-04 0.110E-03
-.227E+02 0.128E+03 -.135E+02 0.235E+02 -.136E+03 0.134E+02 -.771E+00 0.825E+01 0.868E-01 -.536E-04 0.142E-03 0.942E-04
0.151E+02 0.310E+02 0.111E+03 -.182E+02 -.318E+02 -.119E+03 0.317E+01 0.813E+00 0.763E+01 -.409E-04 0.579E-04 0.535E-04
-.587E+02 0.210E+02 -.401E+02 0.600E+02 -.223E+02 0.427E+02 -.137E+01 0.126E+01 -.249E+01 0.186E-04 -.145E-03 0.559E-05
-.711E+02 0.145E+01 0.336E+02 0.731E+02 -.146E+01 -.360E+02 -.196E+01 0.170E-01 0.237E+01 0.325E-03 -.428E-03 0.508E-04
0.111E+02 -.527E+02 -.266E+02 -.127E+02 0.552E+02 0.268E+02 0.168E+01 -.254E+01 -.265E+00 0.233E-03 -.265E-05 -.403E-04
0.884E-01 0.129E+02 -.526E+02 -.111E+01 -.151E+02 0.545E+02 0.103E+01 0.218E+01 -.194E+01 0.256E-03 0.719E-04 -.520E-04
0.254E+02 -.382E+02 0.165E+01 -.284E+02 0.382E+02 -.142E+01 0.298E+01 0.105E-01 -.234E+00 -.861E-03 0.228E-03 0.564E-03
-.230E+02 -.656E+02 0.724E+00 0.240E+02 0.685E+02 -.185E+00 -.103E+01 -.287E+01 -.545E+00 -.593E-04 0.795E-03 0.531E-03
0.178E+02 0.315E+02 0.664E+02 -.213E+02 -.370E+02 -.696E+02 0.353E+01 0.542E+01 0.319E+01 -.170E-02 -.273E-02 -.178E-02
-.903E+02 -.256E+02 0.532E+02 0.971E+02 0.262E+02 -.558E+02 -.671E+01 -.574E+00 0.258E+01 0.332E-02 0.165E-03 -.149E-02
-.794E+02 0.410E+02 -.382E+02 0.839E+02 -.462E+02 0.402E+02 -.450E+01 0.519E+01 -.201E+01 -.122E-02 0.114E-02 -.493E-03
-.681E+02 -.732E+02 0.134E+02 0.716E+02 0.787E+02 -.162E+02 -.357E+01 -.554E+01 0.275E+01 -.102E-02 -.130E-02 0.592E-03
-----------------------------------------------------------------------------------------------
-.431E+02 0.216E+02 0.920E+02 0.995E-13 0.469E-12 -.153E-12 0.431E+02 -.217E+02 -.920E+02 -.382E-02 -.899E-02 0.137E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86638 10.52112 6.35289 0.000871 0.011793 0.002221
11.24407 8.34209 8.54937 -0.008507 -0.001835 -0.001071
13.96584 10.24977 6.19587 0.222482 -0.103797 -0.333221
17.39301 7.13239 4.62499 -0.008581 -0.010760 0.027877
15.49295 7.95059 6.92468 0.397334 -0.365967 0.817086
15.08734 5.13832 4.00202 0.003023 -0.011141 0.009241
10.29337 9.86116 8.01853 0.048281 0.017298 -0.009411
12.52159 11.36930 6.28683 -0.511982 0.483369 0.002534
7.13661 9.53308 8.35868 0.036378 0.015872 -0.012497
5.46656 7.87297 10.20748 0.004058 -0.008581 0.011495
7.01575 6.55942 7.87042 0.009964 -0.018329 0.002666
17.24584 7.79643 6.38491 0.468127 -0.002619 -0.093770
16.91460 5.34962 4.35731 -0.000074 0.028972 -0.018598
19.24197 10.19929 6.88669 -0.008703 0.032257 -0.048641
18.97133 12.37641 8.94988 -0.160271 -0.060151 -0.144600
18.05963 12.89608 6.10799 -0.017797 -0.028683 -0.189086
10.39227 11.06631 9.14712 0.005003 -0.000867 0.003611
8.70813 9.42128 7.89926 -0.083790 -0.025534 0.009324
12.57122 12.25106 7.71669 0.003459 0.030490 0.036661
12.53096 12.38332 4.97164 -0.057427 0.133481 -0.112869
18.11170 6.82144 7.40023 0.133245 -0.042067 0.040641
17.92938 9.30669 6.45478 -0.168040 -0.191624 -0.011772
17.37294 4.57748 5.77053 0.007424 -0.014235 0.011355
17.80574 4.61070 3.15855 -0.003013 0.005710 -0.011198
6.54807 7.95956 8.83001 -0.003263 -0.010531 0.002451
7.05259 6.80611 6.16665 -0.003044 -0.002205 -0.015218
4.04147 8.83881 10.10015 -0.012868 0.008454 0.001056
18.77324 11.82245 7.28547 0.066772 -0.037622 0.211349
18.39023 12.51292 4.45382 -0.044648 0.054885 0.188314
20.55111 12.76917 9.48828 0.222804 0.061400 0.051216
10.85237 9.71269 5.60200 -0.000700 0.002605 -0.001168
10.11814 11.26468 6.02261 0.002698 -0.013905 0.003112
11.10571 11.70968 8.95151 -0.003177 -0.003654 -0.004421
11.14414 7.52198 7.82189 -0.002015 -0.000203 0.003603
10.86371 7.98084 9.51684 0.003664 -0.002959 0.001054
12.31529 8.56146 8.67381 0.004269 0.001412 0.002558
14.94791 10.76400 6.18543 -0.237509 0.038907 0.034471
13.94624 9.60628 5.27959 -0.230944 0.489492 0.341069
14.00507 9.55637 7.05433 -0.504419 0.722669 -0.129632
13.32886 12.83857 7.87026 -0.025226 -0.009642 -0.011457
13.38305 12.55812 4.54196 -0.025774 0.011515 0.024169
6.96378 10.44684 9.52862 0.002007 -0.001763 -0.004382
6.37169 10.06486 7.19287 0.003449 0.000285 -0.001586
5.08010 6.43834 10.32974 0.005402 0.009441 0.000795
6.15789 8.35924 11.43624 0.002374 0.004885 -0.002776
8.39378 6.12539 8.24450 -0.006375 0.003637 -0.003336
6.02194 5.49087 8.17512 -0.000082 0.004701 -0.000305
7.84543 7.28661 5.74763 -0.001651 0.000623 0.000646
6.19827 7.01990 5.65669 0.001094 0.001118 0.002200
4.03568 9.79077 10.45662 0.001435 -0.002018 -0.001882
3.36136 8.72031 9.35348 0.000833 -0.000539 0.001546
16.81042 7.76720 3.93580 -0.003053 0.006173 -0.013026
18.45274 7.23478 4.33145 0.002410 0.007660 0.001267
18.06186 5.87932 7.13839 0.014627 -0.025056 0.006335
14.93244 8.59418 6.26750 0.397449 -0.500250 -0.312770
15.43689 8.40585 7.94247 0.113361 -0.250612 -0.374161
14.97042 6.99537 6.96659 -0.022573 -0.435498 0.060663
14.80726 4.07591 3.93245 0.002823 0.007624 0.003043
14.81028 5.62141 3.05160 -0.004422 0.000629 -0.006602
14.47481 5.59629 4.79335 0.001959 -0.006551 0.004878
17.45278 3.61048 5.73713 0.007843 0.002369 0.000058
17.40963 4.52993 2.27752 0.003540 0.002154 0.005850
19.90097 9.62482 8.09464 0.015191 -0.002966 0.031572
20.19264 10.19265 5.73544 0.001464 -0.001902 0.007680
18.14451 13.61845 9.04746 0.008425 -0.019134 -0.010146
18.47905 11.31483 9.87561 0.008563 0.016806 -0.038458
16.56688 12.87718 6.22111 -0.022661 0.008365 -0.006849
18.56716 14.27094 6.37861 0.004294 0.034574 -0.005593
17.90103 11.73937 4.01162 -0.011148 -0.028116 -0.032495
19.34033 12.58107 4.09766 0.031541 -0.008184 -0.024040
21.19449 12.02740 9.75868 -0.036571 0.025200 -0.006634
21.06207 13.55198 9.08277 -0.039632 -0.037328 0.028001
-----------------------------------------------------------------------------------
total drift: 0.014378 -0.064165 0.017798
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.8150521540 eV
energy without entropy= -382.8567023334 energy(sigma->0) = -382.82893555
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.194
3 0.677 1.511 0.018 2.205
4 0.672 1.491 0.013 2.176
5 0.678 1.530 0.018 2.226
6 0.672 1.504 0.017 2.192
7 0.667 0.960 0.335 1.961
8 0.675 0.975 0.326 1.975
9 0.674 0.964 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.669 0.964 0.336 1.968
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.274 1.915
15 0.678 0.981 0.238 1.897
16 0.679 0.979 0.239 1.896
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.242 2.949 0.010 4.202
20 1.245 2.945 0.011 4.201
21 1.245 2.949 0.011 4.204
22 1.235 2.971 0.005 4.211
23 1.242 2.951 0.010 4.203
24 1.245 2.944 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 2.234 0.014 3.211
30 0.963 2.238 0.014 3.215
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 0.159 0.002 0.000 0.161
38 0.159 0.002 0.000 0.161
39 0.161 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
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 0.160 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 0.167 0.003 0.000 0.170
56 0.159 0.002 0.000 0.161
57 0.164 0.002 0.000 0.166
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 0.164
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 0.152 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 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.82 3.05 91.99
total amount of memory used by VASP MPI-rank0 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 319.639
User time (sec): 314.648
System time (sec): 4.991
Elapsed time (sec): 319.762
Maximum memory used (kb): 2963908.
Average memory used (kb): N/A
Minor page faults: 272544
Major page faults: 0
Voluntary context switches: 3455