iterations/neb0_image07_iter4_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 00:18:04
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.360 0.531 0.423- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.373 0.422 0.570- 35 1.10 36 1.10 34 1.10 7 1.87
3 0.464 0.516 0.413- 39 1.10 37 1.10 38 1.11 8 1.85
4 0.582 0.352 0.309- 52 1.10 53 1.10 13 1.86 12 1.89
5 0.518 0.393 0.462- 55 1.09 57 1.10 56 1.11 12 1.86
6 0.505 0.252 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.498 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.416 0.573 0.419- 20 1.66 19 1.68 3 1.85 1 1.86
9 0.236 0.482 0.557- 43 1.49 42 1.49 18 1.64 25 1.74
10 0.180 0.399 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.333 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.577 0.385 0.426- 21 1.65 22 1.66 5 1.86 4 1.89
13 0.566 0.263 0.291- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.643 0.505 0.459- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.634 0.614 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.604 0.640 0.407- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.288 0.476 0.526- 9 1.64 7 1.65
19 0.417 0.617 0.514- 40 0.97 8 1.68
20 0.416 0.624 0.331- 41 0.97 8 1.66
21 0.606 0.336 0.494- 54 0.98 12 1.65
22 0.600 0.460 0.431- 14 1.65 12 1.66
23 0.581 0.224 0.385- 61 0.97 13 1.67
24 0.595 0.226 0.211- 62 0.97 13 1.67
25 0.216 0.403 0.588- 9 1.74 10 1.75 11 1.76
26 0.233 0.345 0.411- 48 1.02 49 1.02 11 1.72
27 0.133 0.447 0.673- 50 1.02 51 1.02 10 1.73
28 0.628 0.586 0.486- 14 1.74 16 1.75 15 1.76
29 0.615 0.621 0.297- 69 1.02 70 1.02 16 1.73
30 0.687 0.634 0.633- 71 1.02 72 1.02 15 1.72
31 0.360 0.491 0.373- 1 1.10
32 0.335 0.568 0.401- 1 1.11
33 0.368 0.590 0.596- 17 0.98
34 0.370 0.381 0.521- 2 1.10
35 0.360 0.404 0.634- 2 1.10
36 0.409 0.433 0.578- 2 1.10
37 0.496 0.543 0.412- 3 1.10
38 0.463 0.485 0.352- 3 1.11
39 0.465 0.482 0.470- 3 1.10
40 0.442 0.647 0.524- 19 0.97
41 0.444 0.633 0.303- 20 0.97
42 0.230 0.527 0.635- 9 1.49
43 0.211 0.508 0.479- 9 1.49
44 0.167 0.327 0.688- 10 1.49
45 0.203 0.423 0.762- 10 1.49
46 0.278 0.311 0.549- 11 1.49
47 0.199 0.279 0.545- 11 1.49
48 0.260 0.369 0.383- 26 1.02
49 0.205 0.356 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.441 0.623- 27 1.02
52 0.562 0.383 0.263- 4 1.10
53 0.617 0.357 0.289- 4 1.10
54 0.604 0.289 0.476- 21 0.98
55 0.499 0.426 0.418- 5 1.09
56 0.516 0.415 0.530- 5 1.11
57 0.501 0.345 0.465- 5 1.10
58 0.495 0.199 0.262- 6 1.10
59 0.496 0.276 0.204- 6 1.10
60 0.484 0.275 0.320- 6 1.10
61 0.584 0.176 0.383- 23 0.97
62 0.582 0.222 0.152- 24 0.97
63 0.665 0.476 0.540- 14 1.49
64 0.675 0.505 0.383- 14 1.49
65 0.607 0.676 0.603- 15 1.49
66 0.618 0.561 0.659- 15 1.49
67 0.554 0.639 0.415- 16 1.50
68 0.621 0.709 0.426- 16 1.49
69 0.599 0.582 0.268- 29 1.02
70 0.647 0.624 0.273- 29 1.02
71 0.708 0.596 0.651- 30 1.02
72 0.704 0.673 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)
0.360350510 0.530944410 0.423233740
0.372937310 0.421970330 0.569690430
0.464196190 0.516327320 0.412824360
0.581636080 0.351734150 0.308634240
0.517887090 0.393386630 0.462010710
0.504778320 0.252032290 0.267081900
0.341254770 0.497936040 0.534315520
0.415535330 0.573247090 0.418960630
0.236024510 0.481527000 0.556981810
0.180363980 0.398521250 0.680208070
0.231995530 0.332848600 0.524423220
0.576782850 0.385085440 0.425779790
0.565677500 0.262619950 0.290722270
0.643253040 0.505110020 0.459338540
0.634209620 0.613923720 0.596918080
0.603844020 0.639905950 0.407406060
0.344542280 0.558214900 0.609542480
0.288405330 0.475972710 0.526347170
0.417175270 0.617457140 0.514153600
0.415864610 0.623979900 0.331211140
0.605540550 0.336206510 0.493628300
0.599512240 0.460406250 0.430604380
0.580941450 0.224000520 0.384981890
0.595385210 0.225633690 0.210840920
0.216399530 0.402850410 0.588395640
0.233221630 0.345208560 0.410841800
0.132853230 0.446836970 0.673072100
0.627649100 0.586240430 0.486016390
0.614870860 0.620785800 0.297211910
0.686917040 0.633579050 0.632825070
0.359882830 0.490510360 0.373196940
0.335405290 0.568110310 0.401236020
0.368325460 0.590356080 0.596497040
0.369608210 0.380977560 0.521188400
0.360257470 0.403918290 0.634186150
0.408646310 0.432950460 0.577979230
0.496409920 0.543098670 0.412050520
0.463114850 0.485033170 0.351781880
0.465314150 0.482002470 0.470034960
0.442430010 0.646800140 0.524418400
0.444237060 0.632778320 0.302512350
0.230261120 0.527217770 0.634969740
0.210524200 0.508119170 0.479254900
0.167471090 0.326792860 0.688378460
0.203398210 0.422837860 0.762145190
0.277926790 0.311145260 0.549361470
0.198867820 0.279419210 0.544737210
0.259650870 0.369205350 0.382904250
0.204743750 0.355872270 0.376840200
0.132659720 0.494419300 0.696837620
0.110181080 0.440890950 0.623293390
0.562213400 0.383479660 0.262672030
0.616955670 0.356857090 0.289039220
0.603927450 0.289080180 0.476160560
0.499037230 0.425910360 0.417962450
0.516403460 0.415433430 0.529753930
0.500851100 0.344962690 0.464677160
0.495442650 0.198915990 0.262434610
0.495542690 0.276193560 0.203713930
0.484356280 0.274937180 0.319823280
0.583623310 0.175648000 0.382747570
0.582185970 0.221617000 0.152106680
0.665232540 0.476359790 0.539916760
0.674954120 0.504749130 0.382635460
0.606685460 0.676043140 0.603438220
0.617834940 0.560863080 0.658648560
0.554100650 0.638986110 0.415017540
0.620772480 0.708670210 0.425517830
0.598565360 0.582089420 0.267720890
0.646542990 0.624171490 0.273450990
0.708349770 0.596488680 0.650852890
0.703933230 0.672721270 0.605789240
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)
0.36035051 0.53094441 0.42323374
0.37293731 0.42197033 0.56969043
0.46419619 0.51632732 0.41282436
0.58163608 0.35173415 0.30863424
0.51788709 0.39338663 0.46201071
0.50477832 0.25203229 0.26708190
0.34125477 0.49793604 0.53431552
0.41553533 0.57324709 0.41896063
0.23602451 0.48152700 0.55698181
0.18036398 0.39852125 0.68020807
0.23199553 0.33284860 0.52442322
0.57678285 0.38508544 0.42577979
0.56567750 0.26261995 0.29072227
0.64325304 0.50511002 0.45933854
0.63420962 0.61392372 0.59691808
0.60384402 0.63990595 0.40740606
0.34454228 0.55821490 0.60954248
0.28840533 0.47597271 0.52634717
0.41717527 0.61745714 0.51415360
0.41586461 0.62397990 0.33121114
0.60554055 0.33620651 0.49362830
0.59951224 0.46040625 0.43060438
0.58094145 0.22400052 0.38498189
0.59538521 0.22563369 0.21084092
0.21639953 0.40285041 0.58839564
0.23322163 0.34520856 0.41084180
0.13285323 0.44683697 0.67307210
0.62764910 0.58624043 0.48601639
0.61487086 0.62078580 0.29721191
0.68691704 0.63357905 0.63282507
0.35988283 0.49051036 0.37319694
0.33540529 0.56811031 0.40123602
0.36832546 0.59035608 0.59649704
0.36960821 0.38097756 0.52118840
0.36025747 0.40391829 0.63418615
0.40864631 0.43295046 0.57797923
0.49640992 0.54309867 0.41205052
0.46311485 0.48503317 0.35178188
0.46531415 0.48200247 0.47003496
0.44243001 0.64680014 0.52441840
0.44423706 0.63277832 0.30251235
0.23026112 0.52721777 0.63496974
0.21052420 0.50811917 0.47925490
0.16747109 0.32679286 0.68837846
0.20339821 0.42283786 0.76214519
0.27792679 0.31114526 0.54936147
0.19886782 0.27941921 0.54473721
0.25965087 0.36920535 0.38290425
0.20474375 0.35587227 0.37684020
0.13265972 0.49441930 0.69683762
0.11018108 0.44089095 0.62329339
0.56221340 0.38347966 0.26267203
0.61695567 0.35685709 0.28903922
0.60392745 0.28908018 0.47616056
0.49903723 0.42591036 0.41796245
0.51640346 0.41543343 0.52975393
0.50085110 0.34496269 0.46467716
0.49544265 0.19891599 0.26243461
0.49554269 0.27619356 0.20371393
0.48435628 0.27493718 0.31982328
0.58362331 0.17564800 0.38274757
0.58218597 0.22161700 0.15210668
0.66523254 0.47635979 0.53991676
0.67495412 0.50474913 0.38263546
0.60668546 0.67604314 0.60343822
0.61783494 0.56086308 0.65864856
0.55410065 0.63898611 0.41501754
0.62077248 0.70867021 0.42551783
0.59856536 0.58208942 0.26772089
0.64654299 0.62417149 0.27345099
0.70834977 0.59648868 0.65085289
0.70393323 0.67272127 0.60578924
position of ions in cartesian coordinates (Angst):
10.81051530 10.61888820 6.34850610
11.18811930 8.43940660 8.54535645
13.92588570 10.32654640 6.19236540
17.44908240 7.03468300 4.62951360
15.53661270 7.86773260 6.93016065
15.14334960 5.04064580 4.00622850
10.23764310 9.95872080 8.01473280
12.46605990 11.46494180 6.28440945
7.08073530 9.63054000 8.35472715
5.41091940 7.97042500 10.20312105
6.95986590 6.65697200 7.86634830
17.30348550 7.70170880 6.38669685
16.97032500 5.25239900 4.36083405
19.29759120 10.10220040 6.89007810
19.02628860 12.27847440 8.95377120
18.11532060 12.79811900 6.11109090
10.33626840 11.16429800 9.14313720
8.65215990 9.51945420 7.89520755
12.51525810 12.34914280 7.71230400
12.47593830 12.47959800 4.96816710
18.16621650 6.72413020 7.40442450
17.98536720 9.20812500 6.45906570
17.42824350 4.48001040 5.77472835
17.86155630 4.51267380 3.16261380
6.49198590 8.05700820 8.82593460
6.99664890 6.90417120 6.16262700
3.98559690 8.93673940 10.09608150
18.82947300 11.72480860 7.29024585
18.44612580 12.41571600 4.45817865
20.60751120 12.67158100 9.49237605
10.79648490 9.81020720 5.59795410
10.06215870 11.36220620 6.01854030
11.04976380 11.80712160 8.94745560
11.08824630 7.61955120 7.81782600
10.80772410 8.07836580 9.51279225
12.25938930 8.65900920 8.66968845
14.89229760 10.86197340 6.18075780
13.89344550 9.70066340 5.27672820
13.95942450 9.64004940 7.05052440
13.27290030 12.93600280 7.86627600
13.32711180 12.65556640 4.53768525
6.90783360 10.54435540 9.52454610
6.31572600 10.16238340 7.18882350
5.02413270 6.53585720 10.32567690
6.10194630 8.45675720 11.43217785
8.33780370 6.22290520 8.24042205
5.96603460 5.58838420 8.17105815
7.78952610 7.38410700 5.74356375
6.14231250 7.11744540 5.65260300
3.97979160 9.88838600 10.45256430
3.30543240 8.81781900 9.34940085
16.86640200 7.66959320 3.94008045
18.50867010 7.13714180 4.33558830
18.11782350 5.78160360 7.14240840
14.97111690 8.51820720 6.26943675
15.49210380 8.30866860 7.94630895
15.02553300 6.89925380 6.97015740
14.86327950 3.97831980 3.93651915
14.86628070 5.52387120 3.05570895
14.53068840 5.49874360 4.79734920
17.50869930 3.51296000 5.74121355
17.46557910 4.43234000 2.28160020
19.95697620 9.52719580 8.09875140
20.24862360 10.09498260 5.73953190
18.20056380 13.52086280 9.05157330
18.53504820 11.21726160 9.87972840
16.62301950 12.77972220 6.22526310
18.62317440 14.17340420 6.38276745
17.95696080 11.64178840 4.01581335
19.39628970 12.48342980 4.10176485
21.25049310 11.92977360 9.76279335
21.11799690 13.45442540 9.08683860
--------------------------------------------------------------------------------------------------------
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 1508493. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8015. 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 2415
Maximum index for augmentation-charges 4248 (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) : 0.1507445E+04 (-0.4356128E+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 = 15518.33983535
-Hartree energ DENC = -21034.34470451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16320091
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00498770
eigenvalues EBANDS = -1046.55837904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1507.44491720 eV
energy without entropy = 1507.44990490 energy(sigma->0) = 1507.44657976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1257949E+04 (-0.1182990E+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 = 15518.33983535
-Hartree energ DENC = -21034.34470451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16320091
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04976315
eigenvalues EBANDS = -2304.56257299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 249.49547409 eV
energy without entropy = 249.44571095 energy(sigma->0) = 249.47888638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6051973E+03 (-0.6012271E+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 = 15518.33983535
-Hartree energ DENC = -21034.34470451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16320091
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03457619
eigenvalues EBANDS = -2909.74466940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.70180928 eV
energy without entropy = -355.73638547 energy(sigma->0) = -355.71333468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7711339E+02 (-0.7678603E+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 = 15518.33983535
-Hartree energ DENC = -21034.34470451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16320091
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03047732
eigenvalues EBANDS = -2986.85395768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.81519643 eV
energy without entropy = -432.84567374 energy(sigma->0) = -432.82535553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1809881E+01 (-0.1806853E+01)
number of electron 183.9999961 magnetization
augmentation part 8.2864117 magnetization
Broyden mixing:
rms(total) = 0.42643E+01 rms(broyden)= 0.42617E+01
rms(prec ) = 0.44239E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21034.34470451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.16320091
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03063376
eigenvalues EBANDS = -2988.66399480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.62507710 eV
energy without entropy = -434.65571086 energy(sigma->0) = -434.63528836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4593329E+02 (-0.1488591E+02)
number of electron 183.9999962 magnetization
augmentation part 6.3994830 magnetization
Broyden mixing:
rms(total) = 0.20843E+01 rms(broyden)= 0.20835E+01
rms(prec ) = 0.21223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1527
1.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21460.20035494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.43364757
PAW double counting = 10136.31725344 -9990.82898411
entropy T*S EENTRO = 0.04474268
eigenvalues EBANDS = -2537.03963125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.69178567 eV
energy without entropy = -388.73652835 energy(sigma->0) = -388.70669989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3502777E+01 (-0.1275923E+01)
number of electron 183.9999963 magnetization
augmentation part 6.1041025 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2903
1.2903 1.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21601.36045757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.66552338
PAW double counting = 15066.32377316 -14921.56802600
entropy T*S EENTRO = 0.04644946
eigenvalues EBANDS = -2399.87781169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.18900832 eV
energy without entropy = -385.23545778 energy(sigma->0) = -385.20449147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1410870E+01 (-0.2711568E+00)
number of electron 183.9999962 magnetization
augmentation part 6.1980158 magnetization
Broyden mixing:
rms(total) = 0.43030E+00 rms(broyden)= 0.43023E+00
rms(prec ) = 0.44859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.2579 1.0737 1.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21671.67789517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.61768178
PAW double counting = 17300.50036441 -17155.95995569
entropy T*S EENTRO = 0.01695239
eigenvalues EBANDS = -2331.85682670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.77813804 eV
energy without entropy = -383.79509043 energy(sigma->0) = -383.78378884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5657314E+00 (-0.6082270E-01)
number of electron 183.9999961 magnetization
augmentation part 6.1699079 magnetization
Broyden mixing:
rms(total) = 0.10591E+00 rms(broyden)= 0.10581E+00
rms(prec ) = 0.12524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4077
2.2656 1.0404 1.0404 1.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21751.19331714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.73690603
PAW double counting = 18964.51687441 -18820.27462384
entropy T*S EENTRO = 0.03593823
eigenvalues EBANDS = -2255.61572527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21240664 eV
energy without entropy = -383.24834487 energy(sigma->0) = -383.22438605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4431966E-01 (-0.4390896E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1564803 magnetization
Broyden mixing:
rms(total) = 0.11844E+00 rms(broyden)= 0.11815E+00
rms(prec ) = 0.13570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2024
2.2733 1.3028 1.0146 1.0146 0.4065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21774.36313418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37156388
PAW double counting = 19043.29971336 -18899.00961751
entropy T*S EENTRO = 0.03871908
eigenvalues EBANDS = -2233.08687256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16808698 eV
energy without entropy = -383.20680606 energy(sigma->0) = -383.18099334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2698483E-01 (-0.1925898E-01)
number of electron 183.9999961 magnetization
augmentation part 6.1557609 magnetization
Broyden mixing:
rms(total) = 0.75123E-01 rms(broyden)= 0.74829E-01
rms(prec ) = 0.88490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0981
2.2748 1.3165 0.9644 0.9644 0.7233 0.3451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21778.69602042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46340121
PAW double counting = 19050.27289678 -18905.96571975
entropy T*S EENTRO = 0.04386772
eigenvalues EBANDS = -2228.84106865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14110215 eV
energy without entropy = -383.18496987 energy(sigma->0) = -383.15572472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.8678807E-02 (-0.5403382E-02)
number of electron 183.9999961 magnetization
augmentation part 6.1552265 magnetization
Broyden mixing:
rms(total) = 0.56270E-01 rms(broyden)= 0.56185E-01
rms(prec ) = 0.70509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
2.1139 2.1139 1.1002 1.1002 0.6838 0.6838 0.3727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21785.57122386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59583201
PAW double counting = 19051.67777773 -18907.34474644
entropy T*S EENTRO = 0.04333290
eigenvalues EBANDS = -2222.11493663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13242334 eV
energy without entropy = -383.17575624 energy(sigma->0) = -383.14686764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1285539E-01 (-0.1118246E-01)
number of electron 183.9999962 magnetization
augmentation part 6.1562248 magnetization
Broyden mixing:
rms(total) = 0.63048E-01 rms(broyden)= 0.62810E-01
rms(prec ) = 0.73317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
2.3315 2.3315 1.1344 1.1344 0.8427 0.8427 0.3637 0.3637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21804.01316373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89781826
PAW double counting = 19017.46290387 -18873.05962421
entropy T*S EENTRO = 0.04368568
eigenvalues EBANDS = -2204.03272877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11956796 eV
energy without entropy = -383.16325364 energy(sigma->0) = -383.13412985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.8741737E-02 (-0.5815063E-02)
number of electron 183.9999962 magnetization
augmentation part 6.1545963 magnetization
Broyden mixing:
rms(total) = 0.24028E-01 rms(broyden)= 0.23792E-01
rms(prec ) = 0.33991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1908
2.6807 2.6807 1.0448 1.0448 0.9553 0.9553 0.5110 0.5110 0.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21814.90881205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10337790
PAW double counting = 19019.67355093 -18875.25033358
entropy T*S EENTRO = 0.04330028
eigenvalues EBANDS = -2193.35345064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11082622 eV
energy without entropy = -383.15412650 energy(sigma->0) = -383.12525965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2244515E-02 (-0.8689071E-03)
number of electron 183.9999961 magnetization
augmentation part 6.1523797 magnetization
Broyden mixing:
rms(total) = 0.19902E-01 rms(broyden)= 0.19864E-01
rms(prec ) = 0.26516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2219
3.0209 2.5553 1.0503 1.0503 1.1405 1.1405 0.9956 0.4695 0.4695 0.3260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21826.48780281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28929115
PAW double counting = 19005.53340592 -18861.09019500
entropy T*S EENTRO = 0.04330363
eigenvalues EBANDS = -2181.98261457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11307074 eV
energy without entropy = -383.15637436 energy(sigma->0) = -383.12750528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.9085037E-02 (-0.3715082E-03)
number of electron 183.9999961 magnetization
augmentation part 6.1509213 magnetization
Broyden mixing:
rms(total) = 0.14183E-01 rms(broyden)= 0.14179E-01
rms(prec ) = 0.19538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2993
3.5160 2.5118 1.4340 1.4340 1.0538 1.0538 0.9981 0.9981 0.4825 0.4825
0.3278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21833.72152531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35828524
PAW double counting = 18992.53788306 -18848.08906197
entropy T*S EENTRO = 0.04271613
eigenvalues EBANDS = -2174.83199386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12215577 eV
energy without entropy = -383.16487191 energy(sigma->0) = -383.13639448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1469764E-01 (-0.4247823E-03)
number of electron 183.9999961 magnetization
augmentation part 6.1504413 magnetization
Broyden mixing:
rms(total) = 0.90661E-02 rms(broyden)= 0.90390E-02
rms(prec ) = 0.12071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3767
4.3530 2.5008 2.2090 0.9891 0.9891 1.1064 1.1064 0.9922 0.9922 0.4776
0.4776 0.3276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21843.51472130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43596095
PAW double counting = 18976.42941952 -18831.97575542
entropy T*S EENTRO = 0.04267331
eigenvalues EBANDS = -2165.13597142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13685342 eV
energy without entropy = -383.17952673 energy(sigma->0) = -383.15107785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7544353E-02 (-0.2514787E-03)
number of electron 183.9999961 magnetization
augmentation part 6.1497727 magnetization
Broyden mixing:
rms(total) = 0.76219E-02 rms(broyden)= 0.76098E-02
rms(prec ) = 0.91825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3459
4.5371 2.5021 2.2773 1.0638 1.0638 1.1184 1.1184 1.0554 0.7406 0.7406
0.4758 0.4758 0.3276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21848.32692865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46935757
PAW double counting = 18971.06572229 -18826.61164877
entropy T*S EENTRO = 0.04210949
eigenvalues EBANDS = -2160.36455064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14439777 eV
energy without entropy = -383.18650726 energy(sigma->0) = -383.15843426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5527176E-02 (-0.5604509E-04)
number of electron 183.9999961 magnetization
augmentation part 6.1498836 magnetization
Broyden mixing:
rms(total) = 0.65407E-02 rms(broyden)= 0.65375E-02
rms(prec ) = 0.77472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4220
4.9607 2.4855 2.4855 1.4133 1.4133 1.1283 1.1283 1.0899 0.8633 0.8633
0.7963 0.4766 0.4766 0.3276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21849.75466794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46896710
PAW double counting = 18972.63755740 -18828.18297524
entropy T*S EENTRO = 0.04212053
eigenvalues EBANDS = -2158.94246775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14992494 eV
energy without entropy = -383.19204547 energy(sigma->0) = -383.16396512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8607986E-02 (-0.6400740E-04)
number of electron 183.9999961 magnetization
augmentation part 6.1499288 magnetization
Broyden mixing:
rms(total) = 0.32756E-02 rms(broyden)= 0.32739E-02
rms(prec ) = 0.41498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
6.5616 2.8472 2.2583 2.0862 1.2520 1.2520 1.0662 1.0662 0.9131 0.9131
0.8097 0.8097 0.4764 0.4764 0.3276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21851.96835103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47113555
PAW double counting = 18979.46959819 -18835.01420773
entropy T*S EENTRO = 0.04187658
eigenvalues EBANDS = -2156.74012543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15853293 eV
energy without entropy = -383.20040951 energy(sigma->0) = -383.17249179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4409729E-02 (-0.2219371E-04)
number of electron 183.9999961 magnetization
augmentation part 6.1501042 magnetization
Broyden mixing:
rms(total) = 0.27693E-02 rms(broyden)= 0.27673E-02
rms(prec ) = 0.32310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5607
6.9586 3.0119 2.2488 2.2488 1.1839 1.1839 1.1983 1.1983 0.9721 0.9721
0.8954 0.8954 0.7232 0.4763 0.4763 0.3276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21853.17139108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46596775
PAW double counting = 18978.24416683 -18833.78672866
entropy T*S EENTRO = 0.04164104
eigenvalues EBANDS = -2155.53813949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16294266 eV
energy without entropy = -383.20458370 energy(sigma->0) = -383.17682301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2501132E-02 (-0.1730627E-04)
number of electron 183.9999961 magnetization
augmentation part 6.1500915 magnetization
Broyden mixing:
rms(total) = 0.17386E-02 rms(broyden)= 0.17342E-02
rms(prec ) = 0.20977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5837
7.1979 3.3968 2.2920 2.2920 1.3976 1.3976 1.1531 1.0964 1.0019 1.0019
0.8444 0.8444 0.8727 0.8534 0.4763 0.4763 0.3276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21853.39564611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46214161
PAW double counting = 18978.65907789 -18834.20156453
entropy T*S EENTRO = 0.04143068
eigenvalues EBANDS = -2155.31242428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16544379 eV
energy without entropy = -383.20687447 energy(sigma->0) = -383.17925402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2011878E-02 (-0.1031565E-04)
number of electron 183.9999961 magnetization
augmentation part 6.1497950 magnetization
Broyden mixing:
rms(total) = 0.12325E-02 rms(broyden)= 0.12312E-02
rms(prec ) = 0.14898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6270
7.7121 3.8511 2.3142 2.3142 1.5354 1.5354 1.1763 1.1763 1.0202 1.0202
0.8652 0.8652 0.9202 0.9202 0.7792 0.4763 0.4763 0.3276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21853.55196918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46008723
PAW double counting = 18979.92192718 -18835.46502573
entropy T*S EENTRO = 0.04125516
eigenvalues EBANDS = -2155.15527128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16745567 eV
energy without entropy = -383.20871083 energy(sigma->0) = -383.18120739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1106201E-02 (-0.5613555E-05)
number of electron 183.9999961 magnetization
augmentation part 6.1498426 magnetization
Broyden mixing:
rms(total) = 0.90508E-03 rms(broyden)= 0.90455E-03
rms(prec ) = 0.10933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6512
8.0052 4.2285 2.4148 2.4148 1.4793 1.4793 1.2336 1.2336 1.2432 0.9891
0.9891 0.8447 0.8447 0.9525 0.9525 0.7868 0.4763 0.4763 0.3276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21853.59993990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45698689
PAW double counting = 18980.10844140 -18835.65137514
entropy T*S EENTRO = 0.04109664
eigenvalues EBANDS = -2155.10531269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16856187 eV
energy without entropy = -383.20965851 energy(sigma->0) = -383.18226075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6161410E-03 (-0.2704811E-05)
number of electron 183.9999961 magnetization
augmentation part 6.1498512 magnetization
Broyden mixing:
rms(total) = 0.56518E-03 rms(broyden)= 0.56265E-03
rms(prec ) = 0.69613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7284
8.6272 4.8424 2.6553 2.6553 1.5330 1.5330 1.5957 1.2310 1.2310 0.8652
0.8652 0.9744 0.9744 1.0553 1.0553 0.3276 0.4763 0.4763 0.8491 0.7447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21853.59479410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45611071
PAW double counting = 18980.28952755 -18835.83237362
entropy T*S EENTRO = 0.04102259
eigenvalues EBANDS = -2155.11021209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16917801 eV
energy without entropy = -383.21020061 energy(sigma->0) = -383.18285221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.3970573E-03 (-0.2455137E-05)
number of electron 183.9999961 magnetization
augmentation part 6.1498763 magnetization
Broyden mixing:
rms(total) = 0.58215E-03 rms(broyden)= 0.58152E-03
rms(prec ) = 0.65280E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7420
8.7306 5.3195 2.8721 2.5296 1.9394 1.4877 1.4877 1.3740 1.1398 1.1398
1.0018 1.0018 0.8567 0.8567 0.3276 0.4763 0.4763 0.9997 0.9005 0.9005
0.7647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21853.57172064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45526791
PAW double counting = 18979.98857713 -18835.53126683
entropy T*S EENTRO = 0.04090634
eigenvalues EBANDS = -2155.13287992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16957507 eV
energy without entropy = -383.21048141 energy(sigma->0) = -383.18321052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.1046876E-03 (-0.9030391E-06)
number of electron 183.9999961 magnetization
augmentation part 6.1498565 magnetization
Broyden mixing:
rms(total) = 0.32658E-03 rms(broyden)= 0.32613E-03
rms(prec ) = 0.39271E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7248
8.8014 5.5221 2.9857 2.5338 1.7949 1.7949 1.4799 1.4799 1.1900 1.1900
0.8507 0.8507 0.9829 0.9829 0.9782 0.9782 0.3276 0.4763 0.4763 0.7664
0.7510 0.7510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21853.55655555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45532448
PAW double counting = 18979.87732911 -18835.42018334
entropy T*S EENTRO = 0.04083352
eigenvalues EBANDS = -2155.14796892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16967976 eV
energy without entropy = -383.21051328 energy(sigma->0) = -383.18329093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.4980492E-04 (-0.3494673E-06)
number of electron 183.9999961 magnetization
augmentation part 6.1498422 magnetization
Broyden mixing:
rms(total) = 0.21685E-03 rms(broyden)= 0.21664E-03
rms(prec ) = 0.27475E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7242
8.8444 5.6636 3.0666 2.5844 1.9253 1.9253 1.4530 1.4530 1.2749 1.1123
1.1123 0.9951 0.9951 0.8568 0.8568 0.3276 0.4763 0.4763 0.9952 0.8607
0.8607 0.7703 0.7703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21853.54599036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45529588
PAW double counting = 18979.74834256 -18835.29123498
entropy T*S EENTRO = 0.04079712
eigenvalues EBANDS = -2155.15848073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16972956 eV
energy without entropy = -383.21052668 energy(sigma->0) = -383.18332860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4174442E-04 (-0.2229702E-06)
number of electron 183.9999961 magnetization
augmentation part 6.1498357 magnetization
Broyden mixing:
rms(total) = 0.15863E-03 rms(broyden)= 0.15828E-03
rms(prec ) = 0.20376E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8078
9.2710 6.1532 3.7058 2.4450 2.4450 2.4149 1.5019 1.5019 1.2360 1.2360
1.1084 1.1084 0.8519 0.8519 0.9504 0.9504 1.0091 1.0091 0.3276 0.4763
0.4763 0.7687 0.7942 0.7942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21853.53694594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45533018
PAW double counting = 18979.57970661 -18835.12260450
entropy T*S EENTRO = 0.04075548
eigenvalues EBANDS = -2155.16755407
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16977131 eV
energy without entropy = -383.21052679 energy(sigma->0) = -383.18335647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3357235E-04 (-0.2941408E-06)
number of electron 183.9999961 magnetization
augmentation part 6.1498426 magnetization
Broyden mixing:
rms(total) = 0.13820E-03 rms(broyden)= 0.13798E-03
rms(prec ) = 0.16364E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8422
9.6093 6.6795 4.3361 2.5077 2.5077 1.9511 1.4775 1.4775 1.3715 1.3715
1.2518 1.2518 1.0438 1.0438 0.8543 0.8543 0.3276 0.4763 0.4763 0.9584
0.9584 0.8865 0.8865 0.7486 0.7486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21853.51835344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45527615
PAW double counting = 18979.45656595 -18834.99942372
entropy T*S EENTRO = 0.04069028
eigenvalues EBANDS = -2155.18610105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16980488 eV
energy without entropy = -383.21049516 energy(sigma->0) = -383.18336831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7439927E-05 (-0.2576920E-06)
number of electron 183.9999961 magnetization
augmentation part 6.1498426 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15518.33983535
-Hartree energ DENC = -21853.50541665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45528734
PAW double counting = 18979.41624414 -18834.95909226
entropy T*S EENTRO = 0.04065561
eigenvalues EBANDS = -2155.19903144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16981232 eV
energy without entropy = -383.21046793 energy(sigma->0) = -383.18336419
--------------------------------------------------------------------------------------------------------
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 -57.5368 3 -57.9227 4 -57.7014 5 -57.5079
6 -58.0409 7 -93.1727 8 -93.4244 9 -93.3036 10 -93.0209
11 -92.9747 12 -93.2241 13 -93.6001 14 -93.2873 15 -93.0537
16 -93.1721 17 -79.4762 18 -79.9259 19 -80.3822 20 -80.1250
21 -79.5412 22 -79.9177 23 -80.5134 24 -80.2919 25 -72.1911
26 -72.3689 27 -72.5132 28 -72.1516 29 -72.6252 30 -72.4224
31 -41.7077 32 -41.6207 33 -43.5281 34 -41.3524 35 -41.2959
36 -41.3813 37 -41.7574 38 -41.8306 39 -41.7962 40 -44.7217
41 -44.5503 42 -40.0586 43 -39.9583 44 -40.0204 45 -40.0163
46 -39.9271 47 -40.0053 48 -43.0813 49 -43.0940 50 -43.2093
51 -43.2209 52 -41.8348 53 -41.7310 54 -43.6258 55 -41.6425
56 -41.3912 57 -41.4963 58 -41.8200 59 -41.8786 60 -41.8131
61 -44.8213 62 -44.7249 63 -40.0757 64 -40.0091 65 -40.1098
66 -40.0846 67 -40.1507 68 -40.1627 69 -43.3381 70 -43.3111
71 -43.1386 72 -43.1477
E-fermi : -5.3625 XC(G=0): -1.0309 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0738 2.00000
2 -24.8945 2.00000
3 -24.5090 2.00000
4 -24.3887 2.00000
5 -24.2476 2.00000
6 -24.2133 2.00000
7 -23.7221 2.00000
8 -23.6868 2.00000
9 -20.8140 2.00000
10 -20.6989 2.00000
11 -20.5776 2.00000
12 -20.5129 2.00000
13 -19.7985 2.00000
14 -19.7515 2.00000
15 -17.4796 2.00000
16 -17.2902 2.00000
17 -16.9401 2.00000
18 -16.7179 2.00000
19 -16.4403 2.00000
20 -16.2840 2.00000
21 -13.7516 2.00000
22 -13.7333 2.00000
23 -13.4639 2.00000
24 -13.3262 2.00000
25 -13.0199 2.00000
26 -12.9868 2.00000
27 -12.5452 2.00000
28 -12.4220 2.00000
29 -12.3944 2.00000
30 -12.3406 2.00000
31 -11.8265 2.00000
32 -11.7666 2.00000
33 -11.7179 2.00000
34 -11.6220 2.00000
35 -11.5480 2.00000
36 -11.4894 2.00000
37 -10.7208 2.00000
38 -10.6639 2.00000
39 -10.4790 2.00000
40 -10.3201 2.00000
41 -10.1154 2.00000
42 -10.0442 2.00000
43 -9.8968 2.00000
44 -9.8460 2.00000
45 -9.8193 2.00000
46 -9.8143 2.00000
47 -9.7536 2.00000
48 -9.6624 2.00000
49 -9.5131 2.00000
50 -9.4840 2.00000
51 -9.4086 2.00000
52 -9.3594 2.00000
53 -9.2278 2.00000
54 -9.1737 2.00000
55 -9.1257 2.00000
56 -9.0898 2.00000
57 -8.8580 2.00000
58 -8.8194 2.00000
59 -8.7402 2.00000
60 -8.6680 2.00000
61 -8.6362 2.00000
62 -8.4645 2.00000
63 -8.3193 2.00000
64 -8.2636 2.00000
65 -8.2298 2.00000
66 -8.1479 2.00000
67 -8.0438 2.00000
68 -7.9728 2.00000
69 -7.8580 2.00000
70 -7.7797 2.00000
71 -7.7366 2.00000
72 -7.5732 2.00000
73 -7.4902 2.00000
74 -7.4114 2.00000
75 -7.3272 2.00000
76 -7.2653 2.00000
77 -7.2094 2.00000
78 -7.1426 2.00000
79 -7.0464 2.00000
80 -7.0286 2.00000
81 -6.8826 2.00000
82 -6.8311 2.00000
83 -6.7394 2.00000
84 -6.5742 2.00000
85 -6.2747 2.00000
86 -6.2703 2.00000
87 -6.0375 2.00002
88 -5.9972 2.00007
89 -5.8117 2.00667
90 -5.5874 2.06737
91 -5.5471 2.03034
92 -5.4959 1.89553
93 -0.9564 -0.00000
94 -0.6958 -0.00000
95 -0.5762 -0.00000
96 -0.4772 -0.00000
97 -0.3049 -0.00000
98 -0.2766 -0.00000
99 -0.1145 -0.00000
100 -0.0326 0.00000
101 0.0405 0.00000
102 0.1796 0.00000
103 0.2115 0.00000
104 0.2349 0.00000
105 0.2899 0.00000
106 0.3492 0.00000
107 0.4065 0.00000
108 0.4232 0.00000
109 0.4865 0.00000
110 0.5143 0.00000
111 0.5306 0.00000
112 0.5724 0.00000
113 0.6233 0.00000
114 0.6680 0.00000
115 0.7049 0.00000
116 0.7201 0.00000
117 0.7426 0.00000
118 0.7759 0.00000
119 0.8229 0.00000
120 0.8488 0.00000
121 0.8689 0.00000
122 0.8812 0.00000
123 0.9105 0.00000
124 0.9311 0.00000
125 0.9783 0.00000
126 1.0272 0.00000
127 1.0585 0.00000
128 1.0688 0.00000
129 1.0924 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
7.266 -3.080 0.017 -0.193 -0.115 0.002 -0.030 -0.018
-3.080 1.331 -0.012 0.155 0.085 -0.001 0.017 0.010
0.017 -0.012 1.592 -0.006 0.004 0.136 0.005 -0.006
-0.193 0.155 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.115 0.085 0.004 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3110.20619 5749.29554 6658.82581 1157.00739 1096.26052 -994.47811
Hartree 5165.62170 7776.11193 8911.74528 942.77012 934.02918 -949.28503
E(xc) -724.31775 -723.75400 -724.39948 0.59176 0.39748 0.01488
Local -10256.01425-15487.72553-17576.20516 -2057.88638 -2017.23213 1956.25873
n-local -62.97808 -63.76008 -66.40002 0.29371 0.48943 1.05471
augment 10.02915 9.30996 11.92077 -2.13396 -0.58320 -0.50147
Kinetic 2735.25793 2719.00792 2759.90518 -42.54875 -13.93110 -12.46313
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.4323584 -8.7515034 -11.8448676 -1.9061133 -0.5698098 0.6005857
in kB -1.6791456 -1.5579400 -2.1086198 -0.3393257 -0.1014374 0.1069161
external PRESSURE = -1.7819018 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.225E+02 0.128E+03 -.136E+02 0.232E+02 -.136E+03 0.135E+02 -.776E+00 0.825E+01 0.880E-01 0.111E-04 -.534E-04 0.106E-04
0.153E+02 0.307E+02 0.111E+03 -.185E+02 -.315E+02 -.119E+03 0.317E+01 0.810E+00 0.763E+01 -.570E-04 0.501E-05 -.958E-04
-.581E+02 0.212E+02 -.400E+02 0.595E+02 -.225E+02 0.426E+02 -.136E+01 0.126E+01 -.249E+01 -.588E-04 -.165E-04 -.166E-03
-.707E+02 0.164E+01 0.335E+02 0.726E+02 -.166E+01 -.359E+02 -.197E+01 0.184E-01 0.237E+01 -.743E-04 0.882E-04 -.132E-03
0.111E+02 -.523E+02 -.265E+02 -.127E+02 0.549E+02 0.268E+02 0.168E+01 -.254E+01 -.266E+00 -.114E-03 0.863E-05 -.205E-03
0.410E+00 0.133E+02 -.524E+02 -.143E+01 -.154E+02 0.543E+02 0.103E+01 0.218E+01 -.194E+01 -.860E-04 -.281E-04 -.134E-03
0.251E+02 -.371E+02 0.157E+01 -.281E+02 0.371E+02 -.134E+01 0.298E+01 0.118E-01 -.238E+00 0.700E-04 0.616E-04 -.160E-03
-.230E+02 -.653E+02 0.696E+00 0.240E+02 0.682E+02 -.158E+00 -.103E+01 -.286E+01 -.547E+00 -.859E-04 -.531E-04 -.218E-03
0.181E+02 0.321E+02 0.662E+02 -.216E+02 -.375E+02 -.694E+02 0.352E+01 0.541E+01 0.319E+01 -.250E-04 0.161E-04 -.110E-03
-.901E+02 -.253E+02 0.531E+02 0.969E+02 0.259E+02 -.557E+02 -.670E+01 -.570E+00 0.258E+01 0.179E-04 0.359E-04 -.107E-03
-.792E+02 0.412E+02 -.382E+02 0.836E+02 -.464E+02 0.402E+02 -.450E+01 0.520E+01 -.201E+01 -.178E-03 0.777E-04 -.171E-03
-.679E+02 -.731E+02 0.135E+02 0.714E+02 0.786E+02 -.162E+02 -.357E+01 -.555E+01 0.275E+01 -.173E-03 -.136E-03 -.103E-03
-----------------------------------------------------------------------------------------------
-.432E+02 0.221E+02 0.923E+02 0.298E-12 0.355E-12 0.320E-13 0.431E+02 -.220E+02 -.923E+02 0.304E-02 0.590E-02 -.576E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.81052 10.61889 6.34851 -0.001659 0.002236 0.006913
11.18812 8.43941 8.54536 -0.005784 0.000685 0.001743
13.92589 10.32655 6.19237 -0.007957 0.105677 -0.186660
17.44908 7.03468 4.62951 -0.006104 -0.007571 0.011379
15.53661 7.86773 6.93016 0.275318 -0.283395 0.414984
15.14335 5.04065 4.00623 0.001280 -0.006996 0.003323
10.23764 9.95872 8.01473 0.042597 0.013075 -0.005556
12.46606 11.46494 6.28441 -0.209914 0.210899 -0.009260
7.08074 9.63054 8.35473 0.026525 0.011676 -0.011461
5.41092 7.97043 10.20312 0.000478 -0.004939 0.012376
6.95987 6.65697 7.86635 0.004409 -0.011488 -0.000119
17.30349 7.70171 6.38670 0.198559 0.017932 -0.035086
16.97032 5.25240 4.36083 0.002085 0.017723 -0.010003
19.29759 10.10220 6.89008 -0.004817 0.020818 -0.033971
19.02629 12.27847 8.95377 -0.105612 -0.040543 -0.115066
18.11532 12.79812 6.11109 -0.016424 -0.012097 -0.127526
10.33627 11.16430 9.14314 -0.002096 0.000446 0.004038
8.65216 9.51945 7.89521 -0.071151 -0.007326 0.008918
12.51526 12.34914 7.71230 0.001975 0.021427 0.027332
12.47594 12.47960 4.96817 -0.030581 0.065614 -0.067819
18.16622 6.72413 7.40442 0.075808 -0.025542 0.021746
17.98537 9.20812 6.45907 -0.089269 -0.110060 -0.011221
17.42824 4.48001 5.77473 -0.012482 -0.009781 0.003776
17.86156 4.51267 3.16261 -0.006198 -0.003962 -0.007068
6.49199 8.05701 8.82593 -0.000140 -0.011987 -0.002754
6.99665 6.90417 6.16263 -0.007438 0.006524 -0.006874
3.98560 8.93674 10.09608 -0.005173 0.000019 -0.005561
18.82947 11.72481 7.29025 0.045642 -0.031405 0.166698
18.44613 12.41572 4.45818 -0.038776 0.035665 0.151190
20.60751 12.67158 9.49238 0.175107 0.048201 0.043017
10.79648 9.81021 5.59795 0.001415 0.000318 -0.000707
10.06216 11.36221 6.01854 0.001316 -0.010421 0.001581
11.04976 11.80712 8.94746 0.004100 0.001999 -0.003684
11.08825 7.61955 7.81783 -0.001252 -0.003421 0.001423
10.80772 8.07837 9.51279 0.001921 -0.005711 0.003530
12.25939 8.65901 8.66969 0.003454 -0.001693 0.001260
14.89230 10.86197 6.18076 -0.103667 0.017195 0.022803
13.89345 9.70066 5.27673 -0.119500 0.236163 0.163308
13.95942 9.64005 7.05052 -0.267275 0.370147 -0.038054
13.27290 12.93600 7.86628 -0.013066 -0.003879 -0.006748
13.32711 12.65557 4.53769 -0.013614 0.008725 0.015626
6.90783 10.54436 9.52455 0.001717 -0.003050 -0.003653
6.31573 10.16238 7.18882 0.003986 -0.001761 0.000436
5.02413 6.53586 10.32568 0.004537 0.007912 0.000562
6.10195 8.45676 11.43218 0.001794 0.002726 -0.003724
8.33780 6.22291 8.24042 -0.006121 0.001700 -0.003669
5.96603 5.58838 8.17106 0.001292 0.003284 -0.000229
7.78953 7.38411 5.74356 0.004158 0.002164 -0.002756
6.14231 7.11745 5.65260 0.000201 0.001146 0.000776
3.97979 9.88839 10.45256 0.002700 0.009741 0.001829
3.30543 8.81782 9.34940 0.003478 -0.000312 0.004552
16.86640 7.66959 3.94008 0.001718 0.001331 -0.004181
18.50867 7.13714 4.33559 0.004640 0.003258 0.000122
18.11782 5.78160 7.14241 0.008037 -0.008971 0.004171
14.97112 8.51821 6.26944 0.225065 -0.293731 -0.162511
15.49210 8.30867 7.94631 0.051034 -0.121575 -0.194067
15.02553 6.89925 6.97016 0.003813 -0.209246 0.029541
14.86328 3.97832 3.93652 0.005642 0.004438 0.003091
14.86628 5.52387 3.05571 -0.003480 -0.002043 -0.002682
14.53069 5.49874 4.79735 0.001918 -0.006322 0.004915
17.50870 3.51296 5.74121 0.006351 0.008173 -0.000628
17.46558 4.43234 2.28160 0.001775 0.000019 0.000236
19.95698 9.52720 8.09875 0.009611 0.000712 0.017946
20.24862 10.09498 5.73953 0.002055 -0.001767 0.001888
18.20056 13.52086 9.05157 0.004723 -0.017630 -0.010502
18.53505 11.21726 9.87973 0.003707 0.010017 -0.034537
16.62302 12.77972 6.22526 -0.023235 0.008248 -0.007838
18.62317 14.17340 6.38277 0.001666 0.024134 -0.009328
17.95696 11.64179 4.01581 -0.009551 -0.020408 -0.028140
19.39629 12.48343 4.10176 0.031069 -0.007890 -0.022710
21.25049 11.92977 9.76279 -0.030435 0.019681 -0.005995
21.11800 13.45443 9.08684 -0.035903 -0.034928 0.025322
-----------------------------------------------------------------------------------
total drift: -0.003950 0.032264 0.004917
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1698123180 eV
energy without entropy= -383.2104679282 energy(sigma->0) = -383.18336419
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.675 1.509 0.017 2.201
4 0.672 1.491 0.013 2.176
5 0.675 1.519 0.017 2.212
6 0.672 1.504 0.017 2.192
7 0.666 0.960 0.335 1.961
8 0.673 0.967 0.321 1.961
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 0.668 0.961 0.335 1.963
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.238 1.896
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 1.243 2.949 0.010 4.202
20 1.245 2.944 0.011 4.200
21 1.245 2.948 0.011 4.203
22 1.235 2.973 0.005 4.213
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 0.160 0.002 0.000 0.162
38 0.161 0.002 0.000 0.163
39 0.162 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 0.155
55 0.165 0.003 0.000 0.168
56 0.160 0.002 0.000 0.162
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
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 55.80 3.04 91.95
total amount of memory used by VASP MPI-rank0 1508493. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8015. 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): 299.720
User time (sec): 295.404
System time (sec): 4.316
Elapsed time (sec): 299.821
Maximum memory used (kb): 2870996.
Average memory used (kb): N/A
Minor page faults: 239846
Major page faults: 0
Voluntary context switches: 3377