iterations/neb0_image07_iter19_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 01:38:12
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- 32 1.10 31 1.10 8 1.86 7 1.88
2 0.373 0.422 0.570- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.464 0.519 0.412- 39 1.09 37 1.10 38 1.10 8 1.85
4 0.582 0.352 0.308- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.519 0.390 0.464- 55 1.09 57 1.10 56 1.11 12 1.86
6 0.505 0.253 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.341 0.497 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.415 0.575 0.418- 20 1.67 19 1.68 3 1.85 1 1.86
9 0.236 0.481 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.181 0.398 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.232 0.332 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.578 0.384 0.426- 21 1.65 22 1.66 5 1.86 4 1.88
13 0.565 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 1.72 28 1.75
17 0.345 0.558 0.610- 33 0.98 7 1.65
18 0.289 0.476 0.526- 9 1.64 7 1.65
19 0.417 0.618 0.515- 40 0.97 8 1.68
20 0.415 0.625 0.330- 41 0.97 8 1.67
21 0.607 0.336 0.494- 54 0.98 12 1.65
22 0.599 0.461 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 0.217 0.402 0.588- 9 1.75 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 0.446 0.673- 50 1.02 51 1.02 10 1.73
28 0.627 0.587 0.486- 14 1.74 16 1.75 15 1.76
29 0.615 0.621 0.298- 69 1.01 70 1.01 16 1.72
30 0.687 0.634 0.633- 72 1.02 71 1.02 15 1.72
31 0.360 0.490 0.373- 1 1.10
32 0.335 0.568 0.401- 1 1.10
33 0.369 0.590 0.597- 17 0.98
34 0.370 0.380 0.521- 2 1.10
35 0.360 0.403 0.634- 2 1.10
36 0.409 0.432 0.578- 2 1.10
37 0.496 0.544 0.412- 3 1.10
38 0.462 0.487 0.352- 3 1.10
39 0.463 0.486 0.470- 3 1.09
40 0.443 0.646 0.524- 19 0.97
41 0.444 0.633 0.303- 20 0.97
42 0.230 0.527 0.635- 9 1.49
43 0.211 0.508 0.479- 9 1.49
44 0.168 0.326 0.688- 10 1.49
45 0.204 0.422 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 0.355 0.377- 26 1.02
50 0.133 0.494 0.697- 27 1.02
51 0.110 0.440 0.623- 27 1.02
52 0.562 0.384 0.263- 4 1.10
53 0.617 0.357 0.289- 4 1.10
54 0.604 0.289 0.476- 21 0.98
55 0.502 0.421 0.416- 5 1.09
56 0.517 0.415 0.530- 5 1.11
57 0.501 0.342 0.466- 5 1.10
58 0.495 0.199 0.262- 6 1.10
59 0.495 0.277 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 0.477 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 0.658- 15 1.49
67 0.554 0.640 0.415- 16 1.50
68 0.621 0.709 0.425- 16 1.49
69 0.598 0.583 0.268- 29 1.01
70 0.646 0.625 0.273- 29 1.01
71 0.708 0.597 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)
0.360282130 0.530657100 0.423286250
0.373104530 0.421513530 0.569734420
0.463529430 0.518809710 0.411754150
0.581606480 0.352120420 0.308466120
0.519122590 0.389964950 0.463792450
0.504617610 0.252516400 0.267061620
0.341412020 0.497487710 0.534430200
0.414676810 0.575073330 0.418248010
0.236169210 0.481064580 0.556977300
0.180567020 0.398063120 0.680264070
0.232161210 0.332352670 0.524401350
0.577935690 0.384384280 0.426069200
0.565492710 0.263086370 0.290615130
0.642926020 0.505416860 0.459248190
0.634011130 0.614317300 0.596814430
0.603613200 0.640276190 0.407346880
0.344732220 0.557788040 0.609581040
0.288593830 0.475542580 0.526382360
0.416981720 0.617719210 0.514920260
0.415219190 0.625300080 0.329592810
0.606878660 0.336036170 0.494012080
0.599204980 0.460670950 0.430531050
0.580635730 0.224467330 0.384940450
0.595177430 0.226070090 0.210752620
0.216578960 0.402345850 0.588394730
0.233378300 0.344817730 0.410814970
0.133047060 0.446410470 0.673123630
0.627449530 0.586513460 0.486338370
0.614792220 0.620850300 0.297729730
0.686808130 0.634225790 0.633311860
0.360157030 0.490207910 0.373259050
0.335261210 0.567518780 0.401222360
0.368523230 0.589928230 0.596527840
0.369770280 0.380495470 0.521265930
0.360444420 0.403410670 0.634246090
0.408817320 0.432448610 0.578010190
0.496133580 0.543904390 0.412239250
0.461959320 0.486761760 0.352090150
0.462812180 0.486215520 0.470307590
0.442606870 0.646499700 0.524425440
0.444319280 0.632500330 0.302811600
0.230443010 0.526738650 0.634959180
0.210711310 0.507659700 0.479247610
0.167676480 0.326382700 0.688457690
0.203606740 0.422440400 0.762153990
0.278088230 0.310677120 0.549317680
0.199035890 0.278953310 0.544761200
0.259837640 0.368771070 0.382876800
0.204893070 0.355462790 0.376830740
0.132859240 0.494032190 0.696842670
0.110369440 0.440437120 0.623368050
0.562082460 0.383971620 0.262768600
0.616834500 0.357304820 0.288805910
0.603941860 0.289081990 0.476342090
0.501566920 0.421276470 0.415942170
0.516725590 0.414806750 0.529693930
0.501236530 0.341925530 0.466122730
0.495334390 0.199369110 0.262472100
0.495320190 0.276607750 0.203689660
0.484204080 0.275307210 0.319896330
0.583518270 0.176162130 0.382683900
0.582006400 0.222072500 0.151997540
0.665052500 0.476834660 0.539840030
0.674732850 0.505198880 0.382544030
0.606510640 0.676343820 0.603144340
0.617658630 0.561371690 0.658126040
0.553799350 0.639510170 0.414839790
0.620564410 0.709188440 0.425244760
0.598373680 0.582716150 0.267586020
0.646252190 0.624611490 0.273472900
0.708251190 0.596839510 0.650884510
0.703833810 0.673316610 0.605832120
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)
0.36028213 0.53065710 0.42328625
0.37310453 0.42151353 0.56973442
0.46352943 0.51880971 0.41175415
0.58160648 0.35212042 0.30846612
0.51912259 0.38996495 0.46379245
0.50461761 0.25251640 0.26706162
0.34141202 0.49748771 0.53443020
0.41467681 0.57507333 0.41824801
0.23616921 0.48106458 0.55697730
0.18056702 0.39806312 0.68026407
0.23216121 0.33235267 0.52440135
0.57793569 0.38438428 0.42606920
0.56549271 0.26308637 0.29061513
0.64292602 0.50541686 0.45924819
0.63401113 0.61431730 0.59681443
0.60361320 0.64027619 0.40734688
0.34473222 0.55778804 0.60958104
0.28859383 0.47554258 0.52638236
0.41698172 0.61771921 0.51492026
0.41521919 0.62530008 0.32959281
0.60687866 0.33603617 0.49401208
0.59920498 0.46067095 0.43053105
0.58063573 0.22446733 0.38494045
0.59517743 0.22607009 0.21075262
0.21657896 0.40234585 0.58839473
0.23337830 0.34481773 0.41081497
0.13304706 0.44641047 0.67312363
0.62744953 0.58651346 0.48633837
0.61479222 0.62085030 0.29772973
0.68680813 0.63422579 0.63331186
0.36015703 0.49020791 0.37325905
0.33526121 0.56751878 0.40122236
0.36852323 0.58992823 0.59652784
0.36977028 0.38049547 0.52126593
0.36044442 0.40341067 0.63424609
0.40881732 0.43244861 0.57801019
0.49613358 0.54390439 0.41223925
0.46195932 0.48676176 0.35209015
0.46281218 0.48621552 0.47030759
0.44260687 0.64649970 0.52442544
0.44431928 0.63250033 0.30281160
0.23044301 0.52673865 0.63495918
0.21071131 0.50765970 0.47924761
0.16767648 0.32638270 0.68845769
0.20360674 0.42244040 0.76215399
0.27808823 0.31067712 0.54931768
0.19903589 0.27895331 0.54476120
0.25983764 0.36877107 0.38287680
0.20489307 0.35546279 0.37683074
0.13285924 0.49403219 0.69684267
0.11036944 0.44043712 0.62336805
0.56208246 0.38397162 0.26276860
0.61683450 0.35730482 0.28880591
0.60394186 0.28908199 0.47634209
0.50156692 0.42127647 0.41594217
0.51672559 0.41480675 0.52969393
0.50123653 0.34192553 0.46612273
0.49533439 0.19936911 0.26247210
0.49532019 0.27660775 0.20368966
0.48420408 0.27530721 0.31989633
0.58351827 0.17616213 0.38268390
0.58200640 0.22207250 0.15199754
0.66505250 0.47683466 0.53984003
0.67473285 0.50519888 0.38254403
0.60651064 0.67634382 0.60314434
0.61765863 0.56137169 0.65812604
0.55379935 0.63951017 0.41483979
0.62056441 0.70918844 0.42524476
0.59837368 0.58271615 0.26758602
0.64625219 0.62461149 0.27347290
0.70825119 0.59683951 0.65088451
0.70383381 0.67331661 0.60583212
position of ions in cartesian coordinates (Angst):
10.80846390 10.61314200 6.34929375
11.19313590 8.43027060 8.54601630
13.90588290 10.37619420 6.17631225
17.44819440 7.04240840 4.62699180
15.57367770 7.79929900 6.95688675
15.13852830 5.05032800 4.00592430
10.24236060 9.94975420 8.01645300
12.44030430 11.50146660 6.27372015
7.08507630 9.62129160 8.35465950
5.41701060 7.96126240 10.20396105
6.96483630 6.64705340 7.86602025
17.33807070 7.68768560 6.39103800
16.96478130 5.26172740 4.35922695
19.28778060 10.10833720 6.88872285
19.02033390 12.28634600 8.95221645
18.10839600 12.80552380 6.11020320
10.34196660 11.15576080 9.14371560
8.65781490 9.51085160 7.89573540
12.50945160 12.35438420 7.72380390
12.45657570 12.50600160 4.94389215
18.20635980 6.72072340 7.41018120
17.97614940 9.21341900 6.45796575
17.41907190 4.48934660 5.77410675
17.85532290 4.52140180 3.16128930
6.49736880 8.04691700 8.82592095
7.00134900 6.89635460 6.16222455
3.99141180 8.92820940 10.09685445
18.82348590 11.73026920 7.29507555
18.44376660 12.41700600 4.46594595
20.60424390 12.68451580 9.49967790
10.80471090 9.80415820 5.59888575
10.05783630 11.35037560 6.01833540
11.05569690 11.79856460 8.94791760
11.09310840 7.60990940 7.81898895
10.81333260 8.06821340 9.51369135
12.26451960 8.64897220 8.67015285
14.88400740 10.87808780 6.18358875
13.85877960 9.73523520 5.28135225
13.88436540 9.72431040 7.05461385
13.27820610 12.92999400 7.86638160
13.32957840 12.65000660 4.54217400
6.91329030 10.53477300 9.52438770
6.32133930 10.15319400 7.18871415
5.03029440 6.52765400 10.32686535
6.10820220 8.44880800 11.43230985
8.34264690 6.21354240 8.23976520
5.97107670 5.57906620 8.17141800
7.79512920 7.37542140 5.74315200
6.14679210 7.10925580 5.65246110
3.98577720 9.88064380 10.45264005
3.31108320 8.80874240 9.35052075
16.86247380 7.67943240 3.94152900
18.50503500 7.14609640 4.33208865
18.11825580 5.78163980 7.14513135
15.04700760 8.42552940 6.23913255
15.50176770 8.29613500 7.94540895
15.03709590 6.83851060 6.99184095
14.86003170 3.98738220 3.93708150
14.85960570 5.53215500 3.05534490
14.52612240 5.50614420 4.79844495
17.50554810 3.52324260 5.74025850
17.46019200 4.44145000 2.27996310
19.95157500 9.53669320 8.09760045
20.24198550 10.10397760 5.73816045
18.19531920 13.52687640 9.04716510
18.52975890 11.22743380 9.87189060
16.61398050 12.79020340 6.22259685
18.61693230 14.18376880 6.37867140
17.95121040 11.65432300 4.01379030
19.38756570 12.49222980 4.10209350
21.24753570 11.93679020 9.76326765
21.11501430 13.46633220 9.08748180
--------------------------------------------------------------------------------------------------------
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 1508492. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8014. 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 2411
Maximum index for augmentation-charges 4254 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1507066E+04 (-0.4356069E+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 = 15495.35602191
-Hartree energ DENC = -21011.46785752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09981778
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00252342
eigenvalues EBANDS = -1046.76914275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1507.06626819 eV
energy without entropy = 1507.06879160 energy(sigma->0) = 1507.06710932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1258416E+04 (-0.1184060E+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 = 15495.35602191
-Hartree energ DENC = -21011.46785752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09981778
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04116066
eigenvalues EBANDS = -2305.22925430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 248.64984071 eV
energy without entropy = 248.60868005 energy(sigma->0) = 248.63612049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6079194E+03 (-0.6038730E+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 = 15495.35602191
-Hartree energ DENC = -21011.46785752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09981778
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03388634
eigenvalues EBANDS = -2913.14142552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.26960483 eV
energy without entropy = -359.30349117 energy(sigma->0) = -359.28090028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7381871E+02 (-0.7350526E+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 = 15495.35602191
-Hartree energ DENC = -21011.46785752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09981778
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03020758
eigenvalues EBANDS = -2986.95645830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.08831636 eV
energy without entropy = -433.11852394 energy(sigma->0) = -433.09838556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1695433E+01 (-0.1692567E+01)
number of electron 184.0000060 magnetization
augmentation part 8.2860466 magnetization
Broyden mixing:
rms(total) = 0.42667E+01 rms(broyden)= 0.42642E+01
rms(prec ) = 0.44266E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21011.46785752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.09981778
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03036464
eigenvalues EBANDS = -2988.65204850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78374951 eV
energy without entropy = -434.81411415 energy(sigma->0) = -434.79387105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4597279E+02 (-0.1499338E+02)
number of electron 184.0000043 magnetization
augmentation part 6.3929663 magnetization
Broyden mixing:
rms(total) = 0.20865E+01 rms(broyden)= 0.20858E+01
rms(prec ) = 0.21244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1506
1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21437.26702003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.39485716
PAW double counting = 10137.06136604 -9991.57073934
entropy T*S EENTRO = 0.04277015
eigenvalues EBANDS = -2537.06992132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.81095984 eV
energy without entropy = -388.85372999 energy(sigma->0) = -388.82521656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3509215E+01 (-0.1247777E+01)
number of electron 184.0000041 magnetization
augmentation part 6.1021098 magnetization
Broyden mixing:
rms(total) = 0.10412E+01 rms(broyden)= 0.10409E+01
rms(prec ) = 0.10662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
1.2889 1.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21577.47137948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.59769243
PAW double counting = 15062.12192587 -14917.35100684
entropy T*S EENTRO = 0.04474675
eigenvalues EBANDS = -2400.84145129
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.30174505 eV
energy without entropy = -385.34649180 energy(sigma->0) = -385.31666063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1412031E+01 (-0.2706869E+00)
number of electron 184.0000041 magnetization
augmentation part 6.1948229 magnetization
Broyden mixing:
rms(total) = 0.43176E+00 rms(broyden)= 0.43168E+00
rms(prec ) = 0.45006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4659
2.2526 1.0725 1.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21648.18525942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.58447287
PAW double counting = 17299.13243331 -17154.58122013
entropy T*S EENTRO = 0.02152705
eigenvalues EBANDS = -2332.45939557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.88971439 eV
energy without entropy = -383.91124144 energy(sigma->0) = -383.89689007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5663190E+00 (-0.6347789E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1670659 magnetization
Broyden mixing:
rms(total) = 0.10309E+00 rms(broyden)= 0.10297E+00
rms(prec ) = 0.12292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3713
2.2953 1.0027 1.0027 1.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21727.35317964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.68455469
PAW double counting = 18956.50649107 -18812.25083218
entropy T*S EENTRO = 0.03393606
eigenvalues EBANDS = -2256.54209294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32339544 eV
energy without entropy = -383.35733150 energy(sigma->0) = -383.33470746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4898147E-01 (-0.2484479E-01)
number of electron 184.0000040 magnetization
augmentation part 6.1555806 magnetization
Broyden mixing:
rms(total) = 0.79166E-01 rms(broyden)= 0.79049E-01
rms(prec ) = 0.94384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2665
2.2378 1.3866 1.0308 1.0308 0.6464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21748.05801914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29796713
PAW double counting = 19056.42908881 -18912.13861196
entropy T*S EENTRO = 0.03571230
eigenvalues EBANDS = -2236.43827861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27441397 eV
energy without entropy = -383.31012627 energy(sigma->0) = -383.28631807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2390245E-01 (-0.3802788E-02)
number of electron 184.0000040 magnetization
augmentation part 6.1535528 magnetization
Broyden mixing:
rms(total) = 0.63394E-01 rms(broyden)= 0.63335E-01
rms(prec ) = 0.77706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2485
2.2987 1.0757 1.0757 1.2598 0.8905 0.8905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21758.98648296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49326673
PAW double counting = 19037.63409939 -18893.29525824
entropy T*S EENTRO = 0.04245203
eigenvalues EBANDS = -2225.73631597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25051152 eV
energy without entropy = -383.29296355 energy(sigma->0) = -383.26466220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.4901383E-02 (-0.1684559E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1516583 magnetization
Broyden mixing:
rms(total) = 0.80784E-01 rms(broyden)= 0.80518E-01
rms(prec ) = 0.94928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2380
2.1199 2.1199 1.1876 1.1876 0.9704 0.5403 0.5403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21768.87055640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70776984
PAW double counting = 19057.62539223 -18913.26578083
entropy T*S EENTRO = 0.03771662
eigenvalues EBANDS = -2216.07787910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24561014 eV
energy without entropy = -383.28332676 energy(sigma->0) = -383.25818234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.1757633E-01 (-0.1167353E-01)
number of electron 184.0000040 magnetization
augmentation part 6.1527663 magnetization
Broyden mixing:
rms(total) = 0.52774E-01 rms(broyden)= 0.52440E-01
rms(prec ) = 0.62425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2449
2.4910 2.4910 1.1045 1.1045 0.9364 0.9364 0.4478 0.4478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21784.79463830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97004495
PAW double counting = 19030.50695140 -18886.08599083
entropy T*S EENTRO = 0.04240203
eigenvalues EBANDS = -2200.46453057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22803381 eV
energy without entropy = -383.27043584 energy(sigma->0) = -383.24216782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.2056241E-02 (-0.7353435E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1510005 magnetization
Broyden mixing:
rms(total) = 0.55750E-01 rms(broyden)= 0.55528E-01
rms(prec ) = 0.64852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2371
2.8716 2.5853 1.0869 1.0869 1.0280 0.7766 0.7766 0.4611 0.4611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21795.27134843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15067701
PAW double counting = 19021.87761115 -18877.43580538
entropy T*S EENTRO = 0.03944046
eigenvalues EBANDS = -2190.18427989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22597757 eV
energy without entropy = -383.26541804 energy(sigma->0) = -383.23912439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2625528E-02 (-0.7092354E-02)
number of electron 184.0000040 magnetization
augmentation part 6.1489163 magnetization
Broyden mixing:
rms(total) = 0.42536E-01 rms(broyden)= 0.42224E-01
rms(prec ) = 0.48622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1484
2.8301 2.6206 1.0980 1.0980 1.0273 0.8059 0.8059 0.4359 0.4359 0.3260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21804.61900903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28331629
PAW double counting = 19003.57446884 -18859.11793142
entropy T*S EENTRO = 0.04136902
eigenvalues EBANDS = -2180.98854429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22860310 eV
energy without entropy = -383.26997212 energy(sigma->0) = -383.24239277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.3949355E-02 (-0.2158260E-02)
number of electron 184.0000040 magnetization
augmentation part 6.1478333 magnetization
Broyden mixing:
rms(total) = 0.30897E-01 rms(broyden)= 0.30796E-01
rms(prec ) = 0.36549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1815
3.2520 2.5234 1.2499 1.2499 1.0444 1.0444 0.6303 0.6303 0.4807 0.4807
0.4110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21806.96760454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29899604
PAW double counting = 18998.72505019 -18854.26859473
entropy T*S EENTRO = 0.04197446
eigenvalues EBANDS = -2178.66010137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23255245 eV
energy without entropy = -383.27452692 energy(sigma->0) = -383.24654394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.8816294E-02 (-0.7425916E-03)
number of electron 184.0000040 magnetization
augmentation part 6.1476502 magnetization
Broyden mixing:
rms(total) = 0.29815E-01 rms(broyden)= 0.29775E-01
rms(prec ) = 0.34014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
3.7334 2.5631 1.9402 1.3080 1.0673 1.0673 0.8857 0.6875 0.6875 0.4663
0.4663 0.3730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21814.07794475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36583787
PAW double counting = 18987.66032536 -18843.19795918
entropy T*S EENTRO = 0.04155113
eigenvalues EBANDS = -2171.63090667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24136875 eV
energy without entropy = -383.28291987 energy(sigma->0) = -383.25521912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1192907E-01 (-0.4124509E-03)
number of electron 184.0000040 magnetization
augmentation part 6.1467120 magnetization
Broyden mixing:
rms(total) = 0.15539E-01 rms(broyden)= 0.15490E-01
rms(prec ) = 0.17621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
4.6749 2.5174 2.2527 1.1030 1.1030 1.1593 1.0740 0.7715 0.6926 0.6926
0.4733 0.4733 0.3695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21821.93257556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42120396
PAW double counting = 18978.48936210 -18834.02683113
entropy T*S EENTRO = 0.03997978
eigenvalues EBANDS = -2163.84216446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25329781 eV
energy without entropy = -383.29327760 energy(sigma->0) = -383.26662441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6562062E-02 (-0.1484815E-03)
number of electron 184.0000040 magnetization
augmentation part 6.1473548 magnetization
Broyden mixing:
rms(total) = 0.11293E-01 rms(broyden)= 0.11274E-01
rms(prec ) = 0.12735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3503
4.9566 2.4664 2.4664 1.1843 1.1843 1.0653 1.0653 0.8942 0.8942 0.7076
0.7076 0.4701 0.4701 0.3724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21825.45615672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43765799
PAW double counting = 18973.98457936 -18829.51850642
entropy T*S EENTRO = 0.03962417
eigenvalues EBANDS = -2160.34478576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25985988 eV
energy without entropy = -383.29948404 energy(sigma->0) = -383.27306793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6826799E-02 (-0.1172035E-03)
number of electron 184.0000040 magnetization
augmentation part 6.1471176 magnetization
Broyden mixing:
rms(total) = 0.68616E-02 rms(broyden)= 0.68309E-02
rms(prec ) = 0.80877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4281
5.8235 2.6676 2.4697 1.3893 1.3893 1.1501 1.0598 1.0598 0.6991 0.6991
0.9272 0.7743 0.4710 0.4710 0.3713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21827.08658304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44111679
PAW double counting = 18979.88843637 -18835.42275118
entropy T*S EENTRO = 0.03935114
eigenvalues EBANDS = -2158.72398425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26668667 eV
energy without entropy = -383.30603781 energy(sigma->0) = -383.27980372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5377493E-02 (-0.3143041E-04)
number of electron 184.0000040 magnetization
augmentation part 6.1472132 magnetization
Broyden mixing:
rms(total) = 0.27589E-02 rms(broyden)= 0.27349E-02
rms(prec ) = 0.35111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4458
6.2472 2.8169 2.4413 1.3964 1.3964 1.1348 1.1168 1.1168 0.9942 0.9942
0.6965 0.6965 0.7721 0.4707 0.4707 0.3715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21828.38737906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43592982
PAW double counting = 18980.87175003 -18836.40442957
entropy T*S EENTRO = 0.03957592
eigenvalues EBANDS = -2157.42523882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27206417 eV
energy without entropy = -383.31164009 energy(sigma->0) = -383.28525614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3797589E-02 (-0.2163634E-04)
number of electron 184.0000040 magnetization
augmentation part 6.1471367 magnetization
Broyden mixing:
rms(total) = 0.36372E-02 rms(broyden)= 0.36309E-02
rms(prec ) = 0.42161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5540
7.0552 3.4901 2.2832 2.2832 1.3079 1.3079 1.0788 1.0788 1.1772 1.0692
0.6976 0.6976 0.7894 0.7894 0.4707 0.4707 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21828.94570593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43174682
PAW double counting = 18982.36022981 -18837.89257925
entropy T*S EENTRO = 0.03944850
eigenvalues EBANDS = -2156.86672922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27586176 eV
energy without entropy = -383.31531025 energy(sigma->0) = -383.28901126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4271545E-02 (-0.2746997E-04)
number of electron 184.0000040 magnetization
augmentation part 6.1470787 magnetization
Broyden mixing:
rms(total) = 0.30409E-02 rms(broyden)= 0.30366E-02
rms(prec ) = 0.33539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5749
7.5218 3.6743 2.3168 2.3168 1.3431 1.3431 1.1652 1.1652 1.0751 1.0751
0.6987 0.6987 0.9288 0.9288 0.7839 0.4707 0.4707 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21829.39654814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42321914
PAW double counting = 18984.38335854 -18839.91536637
entropy T*S EENTRO = 0.03954354
eigenvalues EBANDS = -2156.41206751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28013330 eV
energy without entropy = -383.31967684 energy(sigma->0) = -383.29331448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1069660E-02 (-0.1090674E-04)
number of electron 184.0000040 magnetization
augmentation part 6.1470629 magnetization
Broyden mixing:
rms(total) = 0.86174E-03 rms(broyden)= 0.85066E-03
rms(prec ) = 0.10447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6364
7.9491 4.2950 2.4884 2.4884 1.5538 1.5538 1.2088 1.2088 1.0713 1.0713
0.6983 0.6983 1.0132 0.8525 0.8525 0.7752 0.4707 0.4707 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21829.47843595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.42109712
PAW double counting = 18983.70423157 -18839.23594347
entropy T*S EENTRO = 0.03958594
eigenvalues EBANDS = -2156.32946567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28120296 eV
energy without entropy = -383.32078890 energy(sigma->0) = -383.29439827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1000930E-02 (-0.6853425E-05)
number of electron 184.0000040 magnetization
augmentation part 6.1470629 magnetization
Broyden mixing:
rms(total) = 0.73765E-03 rms(broyden)= 0.73091E-03
rms(prec ) = 0.81750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6528
8.2836 4.6542 2.5914 2.5914 1.5107 1.5107 1.2477 1.2477 1.2531 1.0791
1.0791 0.6985 0.6985 0.4707 0.4707 0.3714 0.8542 0.8542 0.8743 0.7139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21829.49428488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41883494
PAW double counting = 18983.35853531 -18838.89020220
entropy T*S EENTRO = 0.03960362
eigenvalues EBANDS = -2156.31241817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28220389 eV
energy without entropy = -383.32180751 energy(sigma->0) = -383.29540510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2657169E-03 (-0.7346121E-06)
number of electron 184.0000040 magnetization
augmentation part 6.1470421 magnetization
Broyden mixing:
rms(total) = 0.70126E-03 rms(broyden)= 0.69992E-03
rms(prec ) = 0.77763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6686
8.4029 4.8470 2.6413 2.6413 1.7435 1.7435 1.4152 1.1339 1.1339 1.1418
1.0584 1.0584 0.6984 0.6984 0.9769 0.8331 0.8331 0.7273 0.4707 0.4707
0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21829.51612161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41908088
PAW double counting = 18983.29198908 -18838.82363838
entropy T*S EENTRO = 0.03963163
eigenvalues EBANDS = -2156.29113871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28246961 eV
energy without entropy = -383.32210124 energy(sigma->0) = -383.29568015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1572578E-03 (-0.6037100E-06)
number of electron 184.0000040 magnetization
augmentation part 6.1470282 magnetization
Broyden mixing:
rms(total) = 0.67310E-03 rms(broyden)= 0.67275E-03
rms(prec ) = 0.75777E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6964
8.5456 5.3338 2.9970 2.5481 1.8621 1.5212 1.5212 1.4574 1.1522 1.1522
1.0844 1.0844 0.6985 0.6985 1.0125 0.8720 0.8720 0.8605 0.7353 0.4707
0.4707 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21829.51411551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41896968
PAW double counting = 18983.08205340 -18838.61373929
entropy T*S EENTRO = 0.03964309
eigenvalues EBANDS = -2156.29316575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28262687 eV
energy without entropy = -383.32226996 energy(sigma->0) = -383.29584123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.9693864E-04 (-0.3758054E-06)
number of electron 184.0000040 magnetization
augmentation part 6.1470221 magnetization
Broyden mixing:
rms(total) = 0.23493E-03 rms(broyden)= 0.23285E-03
rms(prec ) = 0.26988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7008
8.6209 5.4042 2.9639 2.5405 2.0225 2.0225 1.4701 1.4701 1.1348 1.1348
0.6985 0.6985 0.4707 0.4707 0.3714 1.1605 1.0699 1.0699 0.9559 0.9559
0.8395 0.8395 0.7328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21829.51547930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41898477
PAW double counting = 18982.90629252 -18838.43803661
entropy T*S EENTRO = 0.03961248
eigenvalues EBANDS = -2156.29182517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28272380 eV
energy without entropy = -383.32233628 energy(sigma->0) = -383.29592796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4171192E-04 (-0.1948337E-06)
number of electron 184.0000040 magnetization
augmentation part 6.1470155 magnetization
Broyden mixing:
rms(total) = 0.11833E-03 rms(broyden)= 0.11588E-03
rms(prec ) = 0.14355E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7477
8.7801 5.7603 3.4184 2.4547 2.2973 2.2973 1.5382 1.5382 1.1423 1.1423
1.2516 1.2516 0.6985 0.6985 0.4707 0.4707 0.3714 1.0269 1.0269 0.9915
0.8371 0.8371 0.9115 0.7312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21829.51973864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41903688
PAW double counting = 18982.92173054 -18838.45350120
entropy T*S EENTRO = 0.03959543
eigenvalues EBANDS = -2156.28761603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28276552 eV
energy without entropy = -383.32236095 energy(sigma->0) = -383.29596399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.4437147E-04 (-0.1992684E-06)
number of electron 184.0000040 magnetization
augmentation part 6.1470174 magnetization
Broyden mixing:
rms(total) = 0.16791E-03 rms(broyden)= 0.16768E-03
rms(prec ) = 0.18315E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7569
8.8710 5.9394 3.7496 2.5619 2.5619 1.8003 1.8003 1.5370 1.5370 1.1556
1.1556 0.6985 0.6985 0.4707 0.4707 0.3714 1.1028 1.1028 0.9515 0.9515
0.9883 0.9883 0.8616 0.8616 0.7353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21829.51734514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41900487
PAW double counting = 18982.87642706 -18838.40819705
entropy T*S EENTRO = 0.03959162
eigenvalues EBANDS = -2156.29001876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28280989 eV
energy without entropy = -383.32240151 energy(sigma->0) = -383.29600709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1141026E-04 (-0.5518638E-07)
number of electron 184.0000040 magnetization
augmentation part 6.1470182 magnetization
Broyden mixing:
rms(total) = 0.14369E-03 rms(broyden)= 0.14369E-03
rms(prec ) = 0.15642E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7955
8.9353 6.2933 4.3122 2.6694 2.6694 2.0109 2.0109 1.5406 1.5406 1.1337
1.1337 0.6984 0.6984 0.4707 0.4707 0.3714 1.1679 1.1679 1.0395 1.0395
1.1116 0.8581 0.8581 0.8751 0.8751 0.7305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21829.51577518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41901007
PAW double counting = 18982.89343510 -18838.42520357
entropy T*S EENTRO = 0.03959090
eigenvalues EBANDS = -2156.29160611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28282130 eV
energy without entropy = -383.32241219 energy(sigma->0) = -383.29601826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8601546E-05 (-0.5134144E-07)
number of electron 184.0000040 magnetization
augmentation part 6.1470182 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15495.35602191
-Hartree energ DENC = -21829.51253374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41899477
PAW double counting = 18982.91389820 -18838.44565541
entropy T*S EENTRO = 0.03959264
eigenvalues EBANDS = -2156.29485386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28282990 eV
energy without entropy = -383.32242254 energy(sigma->0) = -383.29602745
--------------------------------------------------------------------------------------------------------
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 -57.6216 2 -57.5415 3 -57.8427 4 -57.7237 5 -57.5027
6 -58.0495 7 -93.1811 8 -93.4267 9 -93.3050 10 -93.0173
11 -92.9714 12 -93.2238 13 -93.6155 14 -93.3095 15 -93.0426
16 -93.2014 17 -79.4772 18 -79.9256 19 -80.4086 20 -80.1335
21 -79.5602 22 -79.9738 23 -80.5302 24 -80.3035 25 -72.1852
26 -72.3644 27 -72.5073 28 -72.1690 29 -72.6650 30 -72.4031
31 -41.7318 32 -41.6702 33 -43.5264 34 -41.3532 35 -41.2977
36 -41.3805 37 -41.7409 38 -41.8016 39 -41.7402 40 -44.7396
41 -44.5371 42 -40.0611 43 -39.9640 44 -40.0227 45 -40.0136
46 -39.9261 47 -40.0058 48 -43.0752 49 -43.0901 50 -43.1989
51 -43.2160 52 -41.8640 53 -41.7758 54 -43.6513 55 -41.5239
56 -41.3435 57 -41.4396 58 -41.8291 59 -41.8881 60 -41.8209
61 -44.8419 62 -44.7376 63 -40.0786 64 -40.0169 65 -40.1174
66 -40.1027 67 -40.1675 68 -40.1742 69 -43.4038 70 -43.3792
71 -43.0893 72 -43.1062
E-fermi : -5.3566 XC(G=0): -1.0320 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0910 2.00000
2 -24.9038 2.00000
3 -24.5253 2.00000
4 -24.4089 2.00000
5 -24.2943 2.00000
6 -24.2157 2.00000
7 -23.7781 2.00000
8 -23.6875 2.00000
9 -20.8660 2.00000
10 -20.6912 2.00000
11 -20.5456 2.00000
12 -20.5054 2.00000
13 -19.8117 2.00000
14 -19.7448 2.00000
15 -17.4079 2.00000
16 -17.2968 2.00000
17 -16.9119 2.00000
18 -16.7377 2.00000
19 -16.4412 2.00000
20 -16.3085 2.00000
21 -13.7501 2.00000
22 -13.7288 2.00000
23 -13.4773 2.00000
24 -13.2830 2.00000
25 -13.0399 2.00000
26 -12.9834 2.00000
27 -12.5593 2.00000
28 -12.4153 2.00000
29 -12.3693 2.00000
30 -12.3264 2.00000
31 -11.8233 2.00000
32 -11.7775 2.00000
33 -11.7664 2.00000
34 -11.6159 2.00000
35 -11.5104 2.00000
36 -11.4872 2.00000
37 -10.7467 2.00000
38 -10.6561 2.00000
39 -10.3642 2.00000
40 -10.3191 2.00000
41 -10.1048 2.00000
42 -10.0320 2.00000
43 -9.9082 2.00000
44 -9.8578 2.00000
45 -9.8261 2.00000
46 -9.8170 2.00000
47 -9.7423 2.00000
48 -9.6642 2.00000
49 -9.5389 2.00000
50 -9.5234 2.00000
51 -9.4269 2.00000
52 -9.3718 2.00000
53 -9.2451 2.00000
54 -9.1972 2.00000
55 -9.1347 2.00000
56 -9.1224 2.00000
57 -8.8644 2.00000
58 -8.8219 2.00000
59 -8.7689 2.00000
60 -8.6749 2.00000
61 -8.6485 2.00000
62 -8.4734 2.00000
63 -8.3487 2.00000
64 -8.2656 2.00000
65 -8.2366 2.00000
66 -8.1616 2.00000
67 -8.0665 2.00000
68 -8.0053 2.00000
69 -7.8719 2.00000
70 -7.7803 2.00000
71 -7.7391 2.00000
72 -7.5752 2.00000
73 -7.5074 2.00000
74 -7.4310 2.00000
75 -7.3651 2.00000
76 -7.2660 2.00000
77 -7.2158 2.00000
78 -7.1918 2.00000
79 -7.0767 2.00000
80 -7.0312 2.00000
81 -6.8806 2.00000
82 -6.8326 2.00000
83 -6.7381 2.00000
84 -6.5729 2.00000
85 -6.2840 2.00000
86 -6.2704 2.00000
87 -6.0496 2.00001
88 -5.9876 2.00008
89 -5.8400 2.00333
90 -5.5812 2.06728
91 -5.5418 2.03136
92 -5.4906 1.89794
93 -0.9617 -0.00000
94 -0.7061 -0.00000
95 -0.5823 -0.00000
96 -0.4766 -0.00000
97 -0.3049 -0.00000
98 -0.2797 -0.00000
99 -0.1186 -0.00000
100 -0.0250 0.00000
101 0.0421 0.00000
102 0.1747 0.00000
103 0.2076 0.00000
104 0.2380 0.00000
105 0.2882 0.00000
106 0.3430 0.00000
107 0.4048 0.00000
108 0.4226 0.00000
109 0.4835 0.00000
110 0.5127 0.00000
111 0.5312 0.00000
112 0.5695 0.00000
113 0.6203 0.00000
114 0.6677 0.00000
115 0.7047 0.00000
116 0.7221 0.00000
117 0.7455 0.00000
118 0.7750 0.00000
119 0.8185 0.00000
120 0.8487 0.00000
121 0.8622 0.00000
122 0.8828 0.00000
123 0.9083 0.00000
124 0.9324 0.00000
125 0.9830 0.00000
126 1.0230 0.00000
127 1.0552 0.00000
128 1.0695 0.00000
129 1.0891 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.182 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.540 18.004 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.449 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.442 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
-0.001 -0.001 8.449 0.004 -0.005 -18.669 -0.008 0.009
0.011 0.014 0.004 8.442 0.002 -0.008 -18.654 -0.004
0.004 0.006 -0.005 0.002 8.442 0.009 -0.004 -18.655
total augmentation occupancy for first ion, spin component: 1
7.278 -3.087 0.025 -0.196 -0.117 0.004 -0.031 -0.018
-3.087 1.335 -0.019 0.158 0.085 -0.002 0.017 0.010
0.025 -0.019 1.592 -0.005 0.001 0.137 0.005 -0.006
-0.196 0.158 -0.005 1.601 -0.006 0.005 0.129 0.002
-0.117 0.085 0.001 -0.006 1.595 -0.006 0.002 0.128
0.004 -0.002 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.031 0.017 0.005 0.129 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 3067.10189 5746.57649 6681.66531 1186.07589 1089.39387 -982.92589
Hartree 5125.82861 7779.45977 8924.21504 960.99449 926.04086 -939.03611
E(xc) -724.28327 -723.79924 -724.37154 0.64387 0.41104 0.02189
Local -10172.13793-15490.09762-17610.83688 -2104.26136 -2001.68518 1934.68676
n-local -63.36627 -63.69112 -65.89982 0.75770 0.36049 1.01083
augment 9.95281 9.35496 11.81002 -2.19094 -0.58313 -0.52617
Kinetic 2734.83485 2720.37759 2758.86379 -44.20794 -14.28585 -12.70228
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3065512 -9.0564220 -11.7913348 -2.1883072 -0.3478908 0.5290306
in kB -1.6567495 -1.6122216 -2.0990899 -0.3895618 -0.0619314 0.0941779
external PRESSURE = -1.7893537 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.636E+02 0.624E+02 -.759E+02 -.606E+02 -.627E+02 0.754E+02 -.301E+01 0.349E+00 0.631E+00 0.966E-04 0.451E-04 0.633E-04
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-.301E+02 0.102E+03 -.194E+02 0.296E+02 -.110E+03 0.174E+02 0.595E+00 0.778E+01 0.202E+01 -.793E-06 0.312E-04 0.232E-04
0.326E+02 -.108E+02 0.332E+02 -.354E+02 0.140E+02 -.370E+02 0.272E+01 -.323E+01 0.364E+01 0.298E-04 0.125E-04 0.166E-04
0.951E+01 -.897E+01 -.752E+02 -.982E+01 0.111E+02 0.797E+02 0.332E+00 -.235E+01 -.469E+01 0.244E-04 0.675E-05 0.123E-04
0.427E+02 0.645E+02 -.207E+02 -.452E+02 -.692E+02 0.210E+02 0.266E+01 0.463E+01 -.201E+00 0.278E-04 0.117E-04 0.216E-04
0.366E+02 0.773E+02 0.166E+02 -.380E+02 -.825E+02 -.169E+02 0.142E+01 0.518E+01 0.334E+00 0.182E-04 0.328E-05 0.166E-04
0.355E+02 -.642E+01 0.690E+02 -.369E+02 0.875E+01 -.736E+02 0.143E+01 -.233E+01 0.460E+01 0.112E-04 0.293E-04 -.655E-05
0.569E+02 0.538E+01 -.224E+02 -.600E+02 -.317E+01 0.263E+02 0.304E+01 -.221E+01 -.387E+01 0.126E-04 0.220E-04 0.312E-04
-.230E+02 0.128E+03 -.134E+02 0.238E+02 -.136E+03 0.134E+02 -.828E+00 0.826E+01 0.919E-01 0.995E-06 0.489E-04 0.297E-04
0.153E+02 0.307E+02 0.111E+03 -.185E+02 -.315E+02 -.119E+03 0.317E+01 0.807E+00 0.764E+01 -.752E-05 0.114E-04 -.116E-04
-.582E+02 0.209E+02 -.400E+02 0.595E+02 -.222E+02 0.425E+02 -.137E+01 0.125E+01 -.249E+01 -.104E-04 0.622E-04 -.504E-05
-.706E+02 0.147E+01 0.335E+02 0.725E+02 -.148E+01 -.358E+02 -.197E+01 0.996E-02 0.235E+01 -.260E-04 0.441E-04 0.406E-04
0.111E+02 -.524E+02 -.264E+02 -.128E+02 0.549E+02 0.267E+02 0.169E+01 -.255E+01 -.261E+00 0.760E-04 -.492E-04 -.193E-04
0.531E+00 0.133E+02 -.524E+02 -.160E+01 -.156E+02 0.544E+02 0.104E+01 0.221E+01 -.195E+01 0.641E-04 0.561E-04 -.472E-04
0.251E+02 -.370E+02 0.161E+01 -.281E+02 0.370E+02 -.138E+01 0.297E+01 0.379E-02 -.233E+00 0.526E-04 -.317E-05 0.787E-05
-.230E+02 -.652E+02 0.768E+00 0.240E+02 0.681E+02 -.238E+00 -.102E+01 -.286E+01 -.536E+00 0.238E-05 -.599E-04 0.180E-04
0.186E+02 0.317E+02 0.668E+02 -.222E+02 -.372E+02 -.702E+02 0.358E+01 0.540E+01 0.329E+01 0.167E-04 0.338E-04 0.401E-04
-.901E+02 -.258E+02 0.537E+02 0.969E+02 0.264E+02 -.564E+02 -.674E+01 -.624E+00 0.266E+01 -.400E-04 -.312E-05 0.500E-04
-.789E+02 0.413E+02 -.376E+02 0.833E+02 -.463E+02 0.395E+02 -.445E+01 0.518E+01 -.195E+01 -.235E-03 0.224E-03 -.107E-03
-.677E+02 -.728E+02 0.138E+02 0.711E+02 0.782E+02 -.165E+02 -.354E+01 -.550E+01 0.277E+01 -.199E-03 -.260E-03 0.105E-03
-----------------------------------------------------------------------------------------------
-.426E+02 0.204E+02 0.927E+02 0.426E-13 -.213E-12 -.426E-13 0.426E+02 -.204E+02 -.927E+02 0.410E-02 0.302E-02 0.254E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.80846 10.61314 6.34929 0.042338 0.077807 -0.010688
11.19314 8.43027 8.54602 -0.005889 -0.000804 0.001930
13.90588 10.37619 6.17631 -0.049816 0.013348 -0.038361
17.44819 7.04241 4.62699 0.034511 -0.040599 0.025123
15.57368 7.79930 6.95689 0.018393 -0.004653 0.164905
15.13853 5.05033 4.00592 -0.010007 -0.011048 0.002236
10.24236 9.94975 8.01645 0.041859 0.033302 0.002971
12.44030 11.50147 6.27372 -0.003724 0.117753 -0.037139
7.08508 9.62129 8.35466 0.063494 -0.010063 -0.017213
5.41701 7.96126 10.20396 0.006651 0.013523 -0.000684
6.96484 6.64705 7.86602 -0.002272 0.007867 -0.007471
17.33807 7.68769 6.39104 -0.112736 -0.000171 0.116048
16.96478 5.26173 4.35923 0.013017 -0.003368 -0.021324
19.28778 10.10834 6.88872 0.091095 0.057919 -0.010306
19.02033 12.28635 8.95222 0.078016 0.043908 -0.035426
18.10840 12.80552 6.11020 -0.013861 0.004004 0.048017
10.34197 11.15576 9.14372 -0.000528 0.002171 0.009886
8.65781 9.51085 7.89574 -0.107557 -0.013821 0.015176
12.50945 12.35438 7.72380 -0.057477 0.078734 -0.131678
12.45658 12.50600 4.94389 -0.052419 0.066002 0.082187
18.20636 6.72072 7.41018 0.213131 -0.062876 -0.072520
17.97615 9.21342 6.45797 -0.071602 -0.164145 0.002261
17.41907 4.48935 5.77411 -0.004131 0.012190 0.010679
17.85532 4.52140 3.16129 -0.001288 -0.008406 -0.004171
6.49737 8.04692 8.82592 -0.000537 0.004092 -0.000721
7.00135 6.89635 6.16222 0.002395 0.006956 0.001535
3.99141 8.92821 10.09685 0.005967 0.010855 0.005594
18.82349 11.73027 7.29508 -0.025324 0.017315 -0.026910
18.44377 12.41701 4.46595 -0.065134 0.061567 0.090573
20.60424 12.68452 9.49968 0.122747 -0.009286 -0.008713
10.80471 9.80416 5.59889 0.013660 0.025740 -0.006220
10.05784 11.35038 6.01834 -0.121709 -0.004362 -0.017047
11.05570 11.79856 8.94792 0.001022 0.003034 0.005417
11.09311 7.60991 7.81899 -0.001588 0.000353 -0.000518
10.81333 8.06821 9.51369 0.000483 0.005299 -0.004940
12.26452 8.64897 8.67015 0.006887 -0.000579 0.000079
14.88401 10.87809 6.18359 -0.006789 0.120090 -0.021515
13.85878 9.73524 5.28135 -0.046363 0.068042 0.012945
13.88437 9.72431 7.05461 -0.030782 -0.040330 0.066671
13.27821 12.92999 7.86638 -0.022840 0.014275 0.023549
13.32958 12.65001 4.54217 -0.083480 0.034680 0.001945
6.91329 10.53477 9.52439 -0.001848 0.000586 0.000568
6.32134 10.15319 7.18871 -0.001188 0.000739 -0.005907
5.03029 6.52765 10.32687 -0.000014 -0.006710 0.003701
6.10820 8.44881 11.43231 0.002959 0.001881 -0.001726
8.34265 6.21354 8.23977 -0.000247 -0.002168 -0.003633
5.97108 5.57907 8.17142 -0.001897 -0.002273 -0.001441
7.79513 7.37542 5.74315 -0.010749 -0.003681 0.001776
6.14679 7.10926 5.65246 0.003520 0.003483 -0.001157
3.98578 9.88064 10.45264 0.003822 -0.010330 -0.005097
3.31108 8.80874 9.35052 0.000878 -0.000384 0.002438
16.86247 7.67943 3.94153 0.009478 0.014503 0.052273
18.50504 7.14610 4.33209 0.074858 -0.015265 -0.076743
18.11826 5.78164 7.14513 0.075962 -0.073939 0.051348
15.04701 8.42553 6.23913 -0.096117 -0.005429 -0.086437
15.50177 8.29613 7.94541 0.025276 -0.214212 -0.211051
15.03710 6.83851 6.99184 0.199664 -0.056458 0.106942
14.86003 3.98738 3.93708 0.009709 0.006007 0.001212
14.85961 5.53215 3.05534 -0.007261 0.002244 -0.000927
14.52612 5.50614 4.79844 0.000846 0.001164 0.001363
17.50555 3.52324 5.74026 0.005579 -0.010488 0.000686
17.46019 4.44145 2.27996 -0.000333 -0.002264 -0.002331
19.95158 9.53669 8.09760 -0.004889 -0.012612 0.003448
20.24199 10.10398 5.73816 -0.029855 -0.007258 0.021064
18.19532 13.52688 9.04717 -0.013039 0.014905 -0.003640
18.52976 11.22743 9.87189 -0.023166 -0.052531 0.041743
16.61398 12.79020 6.22260 0.016571 -0.000220 -0.003911
18.61693 14.18377 6.37867 -0.005829 -0.019833 -0.006067
17.95121 11.65432 4.01379 -0.073342 -0.091678 -0.064242
19.38757 12.49223 4.10209 0.137316 0.011792 -0.049782
21.24754 11.93679 9.76327 -0.087406 0.107064 -0.039897
21.11501 13.46633 9.08748 -0.067072 -0.102950 0.059266
-----------------------------------------------------------------------------------
total drift: 0.002697 0.029982 -0.012776
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2828298991 eV
energy without entropy= -383.3224225425 energy(sigma->0) = -383.29602745
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.495 0.013 2.179
2 0.672 1.504 0.017 2.193
3 0.675 1.517 0.018 2.209
4 0.672 1.493 0.013 2.178
5 0.674 1.514 0.017 2.205
6 0.672 1.504 0.017 2.193
7 0.666 0.960 0.335 1.962
8 0.674 0.966 0.319 1.959
9 0.674 0.964 0.271 1.910
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.668 0.964 0.337 1.969
13 0.672 0.959 0.318 1.949
14 0.674 0.967 0.273 1.914
15 0.678 0.982 0.238 1.898
16 0.679 0.978 0.238 1.895
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.947 0.010 4.200
20 1.246 2.939 0.011 4.197
21 1.246 2.947 0.011 4.204
22 1.236 2.971 0.005 4.212
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.177
29 0.963 2.240 0.014 3.217
30 0.963 2.232 0.014 3.209
31 0.159 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.163 0.002 0.000 0.166
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 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.165 0.002 0.000 0.168
56 0.160 0.002 0.000 0.162
57 0.161 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
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 0.152 0.001 0.000 0.153
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.11 55.80 3.04 91.96
total amount of memory used by VASP MPI-rank0 1508492. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8014. 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): 310.017
User time (sec): 305.111
System time (sec): 4.907
Elapsed time (sec): 310.059
Maximum memory used (kb): 2867312.
Average memory used (kb): N/A
Minor page faults: 250297
Major page faults: 0
Voluntary context switches: 3487