iterations/neb0_image06_iter17_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 01:27:39
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 0.358 0.536 0.423- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.371 0.427 0.569- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.462 0.522 0.412- 39 1.10 37 1.10 38 1.10 8 1.86
4 0.583 0.347 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.520 0.388 0.463- 55 1.09 57 1.10 56 1.10 12 1.86
6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.339 0.503 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.413 0.579 0.419- 20 1.66 19 1.68 1 1.86 3 1.86
9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.230 0.338 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.380 0.426- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.567 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.500 0.460- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.606 0.635 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.287 0.481 0.526- 9 1.64 7 1.65
19 0.415 0.622 0.514- 40 0.97 8 1.68
20 0.414 0.629 0.331- 41 0.97 8 1.66
21 0.608 0.331 0.494- 54 0.98 12 1.65
22 0.601 0.456 0.431- 14 1.65 12 1.65
23 0.583 0.219 0.385- 61 0.97 13 1.68
24 0.597 0.221 0.211- 62 0.97 13 1.67
25 0.215 0.408 0.588- 9 1.75 10 1.75 11 1.76
26 0.231 0.350 0.411- 48 1.02 49 1.02 11 1.72
27 0.131 0.452 0.673- 50 1.02 51 1.02 10 1.73
28 0.629 0.581 0.487- 14 1.74 16 1.75 15 1.76
29 0.617 0.616 0.298- 69 1.02 70 1.02 16 1.72
30 0.689 0.629 0.633- 72 1.02 71 1.02 15 1.72
31 0.358 0.495 0.373- 1 1.10
32 0.334 0.573 0.401- 1 1.10
33 0.367 0.595 0.596- 17 0.98
34 0.368 0.386 0.521- 2 1.10
35 0.358 0.409 0.634- 2 1.10
36 0.407 0.438 0.578- 2 1.10
37 0.494 0.548 0.412- 3 1.10
38 0.461 0.490 0.352- 3 1.10
39 0.463 0.488 0.470- 3 1.10
40 0.441 0.652 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.228 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.332 0.688- 10 1.49
45 0.202 0.428 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.544- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.361 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.446 0.623- 27 1.02
52 0.564 0.379 0.263- 4 1.10
53 0.619 0.352 0.289- 4 1.10
54 0.606 0.284 0.476- 21 0.98
55 0.501 0.420 0.418- 5 1.09
56 0.518 0.410 0.530- 5 1.10
57 0.503 0.339 0.465- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.271 0.204- 6 1.10
60 0.486 0.270 0.320- 6 1.10
61 0.585 0.171 0.383- 23 0.97
62 0.584 0.217 0.152- 24 0.97
63 0.667 0.472 0.540- 14 1.49
64 0.677 0.500 0.383- 14 1.49
65 0.608 0.671 0.604- 15 1.49
66 0.620 0.556 0.659- 15 1.49
67 0.556 0.634 0.415- 16 1.50
68 0.623 0.704 0.426- 16 1.49
69 0.600 0.577 0.268- 29 1.02
70 0.648 0.619 0.274- 29 1.02
71 0.710 0.592 0.651- 30 1.02
72 0.706 0.668 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)
0.358480080 0.535696800 0.423002280
0.371136160 0.426665200 0.569423890
0.462320960 0.521658260 0.412115450
0.583456660 0.347032760 0.308872980
0.520072570 0.387675830 0.463061260
0.506580380 0.247331450 0.267324700
0.339463540 0.502609270 0.534055130
0.413367100 0.578645130 0.418513930
0.234235700 0.486215240 0.556684730
0.178582010 0.403208940 0.680011370
0.230193380 0.337528350 0.524162100
0.579041180 0.380128960 0.426043750
0.567470630 0.257956340 0.290933500
0.644992840 0.500353630 0.459601400
0.635976260 0.609191990 0.597012250
0.605580010 0.635183680 0.407586160
0.342774380 0.562857230 0.609301100
0.286589660 0.480539240 0.526081290
0.415299350 0.622327200 0.514138660
0.413833120 0.629291220 0.330528300
0.607716970 0.331311130 0.494045180
0.601243110 0.455577050 0.430856670
0.582653990 0.219280210 0.385224040
0.597201040 0.221039130 0.211026340
0.214605080 0.407533020 0.588142490
0.231418780 0.349807060 0.410528610
0.131054060 0.451501460 0.672849620
0.629455530 0.581455300 0.486555400
0.616684520 0.615871880 0.297899550
0.688812940 0.629036590 0.633382350
0.358112510 0.495259150 0.372966700
0.333524000 0.572755620 0.400961910
0.366536940 0.595051140 0.596217450
0.367805240 0.385658230 0.520945110
0.358469060 0.408594800 0.633931570
0.406845150 0.437639930 0.577707640
0.494458220 0.548182620 0.411858660
0.460935310 0.490433670 0.351756190
0.462821280 0.487969520 0.469778920
0.440629220 0.651554550 0.524136160
0.442423670 0.637555000 0.302350470
0.228485860 0.531904460 0.634656860
0.208750810 0.512820880 0.478960550
0.165708660 0.331508690 0.688153670
0.201630920 0.427577010 0.761894290
0.276121770 0.315849830 0.549068960
0.197064850 0.284123480 0.544487890
0.257841160 0.373894500 0.382647530
0.202944180 0.360580660 0.376589450
0.130876770 0.499115880 0.696559850
0.108399010 0.445574170 0.623048930
0.564016470 0.378803560 0.262954600
0.618759720 0.352169680 0.289258670
0.605782800 0.284259470 0.476453380
0.501471080 0.420016370 0.417531780
0.518334070 0.410405020 0.529881390
0.502807010 0.339213380 0.465320420
0.497266040 0.194210410 0.262722640
0.497303460 0.271472310 0.203963770
0.486175160 0.270191610 0.320128000
0.585467330 0.170962390 0.382973110
0.583981380 0.216929350 0.152345130
0.667041830 0.471671860 0.540238490
0.676722100 0.500058240 0.382909260
0.608482880 0.671247410 0.603548190
0.619637960 0.556208300 0.658602680
0.555818770 0.634372430 0.415194590
0.622567460 0.704056290 0.425618420
0.600329340 0.577448580 0.267888200
0.648293500 0.619464630 0.273688870
0.710148660 0.591780470 0.651121090
0.705748390 0.668071200 0.606100350
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)
0.35848008 0.53569680 0.42300228
0.37113616 0.42666520 0.56942389
0.46232096 0.52165826 0.41211545
0.58345666 0.34703276 0.30887298
0.52007257 0.38767583 0.46306126
0.50658038 0.24733145 0.26732470
0.33946354 0.50260927 0.53405513
0.41336710 0.57864513 0.41851393
0.23423570 0.48621524 0.55668473
0.17858201 0.40320894 0.68001137
0.23019338 0.33752835 0.52416210
0.57904118 0.38012896 0.42604375
0.56747063 0.25795634 0.29093350
0.64499284 0.50035363 0.45960140
0.63597626 0.60919199 0.59701225
0.60558001 0.63518368 0.40758616
0.34277438 0.56285723 0.60930110
0.28658966 0.48053924 0.52608129
0.41529935 0.62232720 0.51413866
0.41383312 0.62929122 0.33052830
0.60771697 0.33131113 0.49404518
0.60124311 0.45557705 0.43085667
0.58265399 0.21928021 0.38522404
0.59720104 0.22103913 0.21102634
0.21460508 0.40753302 0.58814249
0.23141878 0.34980706 0.41052861
0.13105406 0.45150146 0.67284962
0.62945553 0.58145530 0.48655540
0.61668452 0.61587188 0.29789955
0.68881294 0.62903659 0.63338235
0.35811251 0.49525915 0.37296670
0.33352400 0.57275562 0.40096191
0.36653694 0.59505114 0.59621745
0.36780524 0.38565823 0.52094511
0.35846906 0.40859480 0.63393157
0.40684515 0.43763993 0.57770764
0.49445822 0.54818262 0.41185866
0.46093531 0.49043367 0.35175619
0.46282128 0.48796952 0.46977892
0.44062922 0.65155455 0.52413616
0.44242367 0.63755500 0.30235047
0.22848586 0.53190446 0.63465686
0.20875081 0.51282088 0.47896055
0.16570866 0.33150869 0.68815367
0.20163092 0.42757701 0.76189429
0.27612177 0.31584983 0.54906896
0.19706485 0.28412348 0.54448789
0.25784116 0.37389450 0.38264753
0.20294418 0.36058066 0.37658945
0.13087677 0.49911588 0.69655985
0.10839901 0.44557417 0.62304893
0.56401647 0.37880356 0.26295460
0.61875972 0.35216968 0.28925867
0.60578280 0.28425947 0.47645338
0.50147108 0.42001637 0.41753178
0.51833407 0.41040502 0.52988139
0.50280701 0.33921338 0.46532042
0.49726604 0.19421041 0.26272264
0.49730346 0.27147231 0.20396377
0.48617516 0.27019161 0.32012800
0.58546733 0.17096239 0.38297311
0.58398138 0.21692935 0.15234513
0.66704183 0.47167186 0.54023849
0.67672210 0.50005824 0.38290926
0.60848288 0.67124741 0.60354819
0.61963796 0.55620830 0.65860268
0.55581877 0.63437243 0.41519459
0.62256746 0.70405629 0.42561842
0.60032934 0.57744858 0.26788820
0.64829350 0.61946463 0.27368887
0.71014866 0.59178047 0.65112109
0.70574839 0.66807120 0.60610035
position of ions in cartesian coordinates (Angst):
10.75440240 10.71393600 6.34503420
11.13408480 8.53330400 8.54135835
13.86962880 10.43316520 6.18173175
17.50369980 6.94065520 4.63309470
15.60217710 7.75351660 6.94591890
15.19741140 4.94662900 4.00987050
10.18390620 10.05218540 8.01082695
12.40101300 11.57290260 6.27770895
7.02707100 9.72430480 8.35027095
5.35746030 8.06417880 10.20017055
6.90580140 6.75056700 7.86243150
17.37123540 7.60257920 6.39065625
17.02411890 5.15912680 4.36400250
19.34978520 10.00707260 6.89402100
19.07928780 12.18383980 8.95518375
18.16740030 12.70367360 6.11379240
10.28323140 11.25714460 9.13951650
8.59768980 9.61078480 7.89121935
12.45898050 12.44654400 7.71207990
12.41499360 12.58582440 4.95792450
18.23150910 6.62622260 7.41067770
18.03729330 9.11154100 6.46285005
17.47961970 4.38560420 5.77836060
17.91603120 4.42078260 3.16539510
6.43815240 8.15066040 8.82213735
6.94256340 6.99614120 6.15792915
3.93162180 9.03002920 10.09274430
18.88366590 11.62910600 7.29833100
18.50053560 12.31743760 4.46849325
20.66438820 12.58073180 9.50073525
10.74337530 9.90518300 5.59450050
10.00572000 11.45511240 6.01442865
10.99610820 11.90102280 8.94326175
11.03415720 7.71316460 7.81417665
10.75407180 8.17189600 9.50897355
12.20535450 8.75279860 8.66561460
14.83374660 10.96365240 6.17787990
13.82805930 9.80867340 5.27634285
13.88463840 9.75939040 7.04668380
13.21887660 13.03109100 7.86204240
13.27271010 12.75110000 4.53525705
6.85457580 10.63808920 9.51985290
6.26252430 10.25641760 7.18440825
4.97125980 6.63017380 10.32230505
6.04892760 8.55154020 11.42841435
8.28365310 6.31699660 8.23603440
5.91194550 5.68246960 8.16731835
7.73523480 7.47789000 5.73971295
6.08832540 7.21161320 5.64884175
3.92630310 9.98231760 10.44839775
3.25197030 8.91148340 9.34573395
16.92049410 7.57607120 3.94431900
18.56279160 7.04339360 4.33888005
18.17348400 5.68518940 7.14680070
15.04413240 8.40032740 6.26297670
15.55002210 8.20810040 7.94822085
15.08421030 6.78426760 6.97980630
14.91798120 3.88420820 3.94083960
14.91910380 5.42944620 3.05945655
14.58525480 5.40383220 4.80192000
17.56401990 3.41924780 5.74459665
17.51944140 4.33858700 2.28517695
20.01125490 9.43343720 8.10357735
20.30166300 10.00116480 5.74363890
18.25448640 13.42494820 9.05322285
18.58913880 11.12416600 9.87904020
16.67456310 12.68744860 6.22791885
18.67702380 14.08112580 6.38427630
18.00988020 11.54897160 4.01832300
19.44880500 12.38929260 4.10533305
21.30445980 11.83560940 9.76681635
21.17245170 13.36142400 9.09150525
--------------------------------------------------------------------------------------------------------
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 1508465. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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 2397
Maximum index for augmentation-charges 4249 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1620965E+04 (-0.4228408E+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 = 15283.82435480
-Hartree energ DENC = -20800.42078738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.99008793
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02059211
eigenvalues EBANDS = -932.29967696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1620.96452268 eV
energy without entropy = 1620.94393057 energy(sigma->0) = 1620.95765864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319631E+04 (-0.1241244E+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 = 15283.82435480
-Hartree energ DENC = -20800.42078738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.99008793
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00177121
eigenvalues EBANDS = -2251.90814788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.33368843 eV
energy without entropy = 301.33545965 energy(sigma->0) = 301.33427884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6592377E+03 (-0.6548618E+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 = 15283.82435480
-Hartree energ DENC = -20800.42078738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.99008793
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01317619
eigenvalues EBANDS = -2911.16079777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.90401405 eV
energy without entropy = -357.91719024 energy(sigma->0) = -357.90840611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7534680E+02 (-0.7507223E+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 = 15283.82435480
-Hartree energ DENC = -20800.42078738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.99008793
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03022156
eigenvalues EBANDS = -2986.52464007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.25081097 eV
energy without entropy = -433.28103254 energy(sigma->0) = -433.26088483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1691211E+01 (-0.1688788E+01)
number of electron 184.0000006 magnetization
augmentation part 8.2948242 magnetization
Broyden mixing:
rms(total) = 0.42690E+01 rms(broyden)= 0.42664E+01
rms(prec ) = 0.44291E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -20800.42078738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.99008793
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03042163
eigenvalues EBANDS = -2988.21605087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.94202171 eV
energy without entropy = -434.97244334 energy(sigma->0) = -434.95216225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4602417E+02 (-0.1506162E+02)
number of electron 184.0000003 magnetization
augmentation part 6.3959539 magnetization
Broyden mixing:
rms(total) = 0.20863E+01 rms(broyden)= 0.20855E+01
rms(prec ) = 0.21241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1492
1.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21226.97805797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.32459736
PAW double counting = 10134.32064788 -9988.84024997
entropy T*S EENTRO = 0.04300528
eigenvalues EBANDS = -2535.85385813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.91785516 eV
energy without entropy = -388.96086044 energy(sigma->0) = -388.93219025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3488343E+01 (-0.1258161E+01)
number of electron 184.0000004 magnetization
augmentation part 6.1025789 magnetization
Broyden mixing:
rms(total) = 0.10430E+01 rms(broyden)= 0.10428E+01
rms(prec ) = 0.10681E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
1.2890 1.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21366.82969190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.51118500
PAW double counting = 15050.48848830 -14905.72573465
entropy T*S EENTRO = 0.04436936
eigenvalues EBANDS = -2399.98418876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.42951227 eV
energy without entropy = -385.47388163 energy(sigma->0) = -385.44430206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1426825E+01 (-0.2654494E+00)
number of electron 184.0000004 magnetization
augmentation part 6.1991147 magnetization
Broyden mixing:
rms(total) = 0.43263E+00 rms(broyden)= 0.43255E+00
rms(prec ) = 0.45124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
2.2477 1.0715 1.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21437.42120793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.49031508
PAW double counting = 17292.79861613 -17148.24975356
entropy T*S EENTRO = 0.02778031
eigenvalues EBANDS = -2331.71449769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.00268727 eV
energy without entropy = -384.03046758 energy(sigma->0) = -384.01194737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5413342E+00 (-0.9979899E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1705206 magnetization
Broyden mixing:
rms(total) = 0.11129E+00 rms(broyden)= 0.11113E+00
rms(prec ) = 0.13073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3441
2.3028 1.1203 0.9766 0.9766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21516.78594150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.59194018
PAW double counting = 18944.65933318 -18800.40955599
entropy T*S EENTRO = 0.01883051
eigenvalues EBANDS = -2255.60201981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46135305 eV
energy without entropy = -383.48018356 energy(sigma->0) = -383.46762988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.7639849E-01 (-0.1610544E-01)
number of electron 184.0000005 magnetization
augmentation part 6.1595662 magnetization
Broyden mixing:
rms(total) = 0.78241E-01 rms(broyden)= 0.78113E-01
rms(prec ) = 0.93897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2663
2.2423 1.3716 1.0266 1.0266 0.6645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21536.14508290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18684457
PAW double counting = 19053.85134527 -18909.57399537
entropy T*S EENTRO = 0.04065006
eigenvalues EBANDS = -2236.81077658
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38495456 eV
energy without entropy = -383.42560462 energy(sigma->0) = -383.39850458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2208141E-01 (-0.3435638E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1562360 magnetization
Broyden mixing:
rms(total) = 0.56894E-01 rms(broyden)= 0.56818E-01
rms(prec ) = 0.72649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3441
2.0984 2.0984 1.1679 1.1679 0.9554 0.5768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21548.70792816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42144934
PAW double counting = 19036.60379443 -18892.27229975
entropy T*S EENTRO = 0.04159613
eigenvalues EBANDS = -2224.51554553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36287315 eV
energy without entropy = -383.40446927 energy(sigma->0) = -383.37673852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1374625E-01 (-0.1774549E-01)
number of electron 184.0000004 magnetization
augmentation part 6.1567024 magnetization
Broyden mixing:
rms(total) = 0.42635E-01 rms(broyden)= 0.42531E-01
rms(prec ) = 0.53590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3050
2.2645 2.2645 1.1757 1.1757 0.9932 0.7984 0.4628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21568.65592671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79122946
PAW double counting = 19021.34072076 -18876.93837705
entropy T*S EENTRO = 0.03589750
eigenvalues EBANDS = -2204.98873126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34912690 eV
energy without entropy = -383.38502440 energy(sigma->0) = -383.36109273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.6491657E-02 (-0.1062575E-02)
number of electron 184.0000004 magnetization
augmentation part 6.1542781 magnetization
Broyden mixing:
rms(total) = 0.37123E-01 rms(broyden)= 0.37106E-01
rms(prec ) = 0.46225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3529
2.5777 2.5777 1.1293 1.1293 0.9482 0.9482 0.9591 0.5540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21578.85273653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98563856
PAW double counting = 19023.57718072 -18879.15911857
entropy T*S EENTRO = 0.03872014
eigenvalues EBANDS = -2194.99837995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34263524 eV
energy without entropy = -383.38135538 energy(sigma->0) = -383.35554195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1684236E-02 (-0.1853529E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1515120 magnetization
Broyden mixing:
rms(total) = 0.20883E-01 rms(broyden)= 0.20872E-01
rms(prec ) = 0.28401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3531
2.6935 2.6935 1.0896 1.0896 1.1562 1.1562 1.0410 0.7332 0.5255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21591.78374920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16581439
PAW double counting = 18997.01126257 -18852.56638437
entropy T*S EENTRO = 0.04054793
eigenvalues EBANDS = -2182.27450272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34095101 eV
energy without entropy = -383.38149894 energy(sigma->0) = -383.35446698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5770207E-02 (-0.6997270E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1507510 magnetization
Broyden mixing:
rms(total) = 0.22639E-01 rms(broyden)= 0.22543E-01
rms(prec ) = 0.27522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
3.0637 2.5637 0.8961 0.8961 0.9926 0.9926 1.0555 1.0555 0.8061 0.5221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21597.24598913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22627030
PAW double counting = 18987.15701153 -18842.70521541
entropy T*S EENTRO = 0.03899814
eigenvalues EBANDS = -2176.88385703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34672121 eV
energy without entropy = -383.38571935 energy(sigma->0) = -383.35972059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.2576598E-02 (-0.4157008E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1508463 magnetization
Broyden mixing:
rms(total) = 0.18425E-01 rms(broyden)= 0.18342E-01
rms(prec ) = 0.23593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
3.1791 2.4972 1.0582 1.0582 1.1486 1.1486 0.9765 0.9299 0.9299 0.5380
0.3452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21600.21062037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25952395
PAW double counting = 18983.60841540 -18839.15162975
entropy T*S EENTRO = 0.04037914
eigenvalues EBANDS = -2173.96142657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34929781 eV
energy without entropy = -383.38967695 energy(sigma->0) = -383.36275752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.7589691E-02 (-0.5300968E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1506829 magnetization
Broyden mixing:
rms(total) = 0.12769E-01 rms(broyden)= 0.12730E-01
rms(prec ) = 0.16999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3315
3.7406 2.4065 1.7254 1.0695 1.0695 1.2273 1.0660 1.0660 0.8634 0.8634
0.5168 0.3637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21604.50786101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29769318
PAW double counting = 18985.69035746 -18841.23313597
entropy T*S EENTRO = 0.04032791
eigenvalues EBANDS = -2169.71032946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35688750 eV
energy without entropy = -383.39721541 energy(sigma->0) = -383.37033014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1262624E-01 (-0.3271345E-03)
number of electron 184.0000004 magnetization
augmentation part 6.1501005 magnetization
Broyden mixing:
rms(total) = 0.13994E-01 rms(broyden)= 0.13903E-01
rms(prec ) = 0.16357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3600
4.4781 2.5048 1.8980 1.0572 1.0572 1.0857 1.0857 1.1742 1.0434 0.7074
0.7074 0.5049 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21611.85028568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34975191
PAW double counting = 18979.20366483 -18834.74383489
entropy T*S EENTRO = 0.03888085
eigenvalues EBANDS = -2162.43375115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36951374 eV
energy without entropy = -383.40839458 energy(sigma->0) = -383.38247402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.3926549E-02 (-0.1941499E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1501380 magnetization
Broyden mixing:
rms(total) = 0.86606E-02 rms(broyden)= 0.86380E-02
rms(prec ) = 0.10086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
4.9057 2.5046 2.0988 1.1693 1.1693 1.3012 1.0978 1.0978 0.8619 0.8619
0.7332 0.7332 0.5031 0.3626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21614.51115360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36230449
PAW double counting = 18970.46200104 -18825.99945648
entropy T*S EENTRO = 0.03942792
eigenvalues EBANDS = -2159.79262405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37344029 eV
energy without entropy = -383.41286820 energy(sigma->0) = -383.38658293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6864319E-02 (-0.9182573E-04)
number of electron 184.0000004 magnetization
augmentation part 6.1496500 magnetization
Broyden mixing:
rms(total) = 0.71804E-02 rms(broyden)= 0.71755E-02
rms(prec ) = 0.83916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4509
5.4010 2.6597 2.3639 1.4619 1.4619 1.0786 1.0786 1.0808 1.0808 1.0083
0.7882 0.7164 0.7164 0.5005 0.3667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21616.45085217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36535952
PAW double counting = 18970.77277590 -18826.31091474
entropy T*S EENTRO = 0.03914484
eigenvalues EBANDS = -2157.86187835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38030461 eV
energy without entropy = -383.41944944 energy(sigma->0) = -383.39335289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6322311E-02 (-0.3823231E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1498060 magnetization
Broyden mixing:
rms(total) = 0.55003E-02 rms(broyden)= 0.54480E-02
rms(prec ) = 0.63203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5227
6.4955 2.9583 2.4342 1.5501 1.5501 1.1031 1.1031 1.1321 1.0524 1.0524
0.7937 0.7937 0.7822 0.6981 0.4964 0.3671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21617.77609729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36093912
PAW double counting = 18972.68777080 -18828.22630753
entropy T*S EENTRO = 0.03981812
eigenvalues EBANDS = -2156.53881053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38662692 eV
energy without entropy = -383.42644504 energy(sigma->0) = -383.39989962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3561683E-02 (-0.2788822E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1499663 magnetization
Broyden mixing:
rms(total) = 0.29672E-02 rms(broyden)= 0.29623E-02
rms(prec ) = 0.34485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5143
6.7573 3.0959 2.4350 1.5480 1.5480 1.0934 1.0934 1.1549 1.0559 1.0559
0.9043 0.9043 0.7731 0.7731 0.6860 0.4971 0.3669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21618.56569751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35772434
PAW double counting = 18973.63678813 -18829.17465073
entropy T*S EENTRO = 0.03955620
eigenvalues EBANDS = -2155.74996942
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39018860 eV
energy without entropy = -383.42974480 energy(sigma->0) = -383.40337400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1727581E-02 (-0.7070951E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1498653 magnetization
Broyden mixing:
rms(total) = 0.20982E-02 rms(broyden)= 0.20868E-02
rms(prec ) = 0.23816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5554
7.2045 3.3679 2.3460 1.6106 1.6106 1.2711 1.2711 1.1138 1.1138 1.1562
1.0089 1.0089 0.8187 0.8187 0.7063 0.7063 0.4975 0.3670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21618.72886735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35522559
PAW double counting = 18975.22452316 -18830.76231535
entropy T*S EENTRO = 0.03939497
eigenvalues EBANDS = -2155.58593758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39191618 eV
energy without entropy = -383.43131115 energy(sigma->0) = -383.40504784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1779943E-02 (-0.7645734E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1497835 magnetization
Broyden mixing:
rms(total) = 0.10544E-02 rms(broyden)= 0.10537E-02
rms(prec ) = 0.12763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6031
7.7055 3.8387 2.2275 2.2275 1.5652 1.5652 1.0934 1.0934 1.1252 1.1252
0.9397 0.9397 0.9222 0.9222 0.7942 0.7942 0.7155 0.4974 0.3669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21618.87663680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35176173
PAW double counting = 18976.33440408 -18831.87192528
entropy T*S EENTRO = 0.03947179
eigenvalues EBANDS = -2155.43683203
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39369612 eV
energy without entropy = -383.43316791 energy(sigma->0) = -383.40685339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1152501E-02 (-0.5097928E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1497431 magnetization
Broyden mixing:
rms(total) = 0.89976E-03 rms(broyden)= 0.89696E-03
rms(prec ) = 0.10410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6637
8.1093 4.2907 2.4527 2.4527 1.5064 1.5064 1.3789 1.3789 1.0875 1.0875
1.0690 1.0690 0.8522 0.8522 1.0018 0.7843 0.7843 0.7467 0.4975 0.3669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21618.93567681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34907239
PAW double counting = 18976.99745496 -18832.53488621
entropy T*S EENTRO = 0.03942334
eigenvalues EBANDS = -2155.37629669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39484862 eV
energy without entropy = -383.43427197 energy(sigma->0) = -383.40798974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.5614602E-03 (-0.3121761E-05)
number of electron 184.0000004 magnetization
augmentation part 6.1498154 magnetization
Broyden mixing:
rms(total) = 0.47643E-03 rms(broyden)= 0.47388E-03
rms(prec ) = 0.54200E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6551
8.2148 4.5313 2.5376 2.5376 1.5258 1.5258 1.3796 1.3796 1.0901 1.0901
1.2034 1.0336 1.0336 0.8858 0.8858 0.7876 0.7876 0.7318 0.7318 0.4975
0.3669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21618.95498904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34784285
PAW double counting = 18976.55394240 -18832.09124429
entropy T*S EENTRO = 0.03946410
eigenvalues EBANDS = -2155.35648650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39541009 eV
energy without entropy = -383.43487418 energy(sigma->0) = -383.40856478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1723029E-03 (-0.6758999E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1498201 magnetization
Broyden mixing:
rms(total) = 0.54102E-03 rms(broyden)= 0.54092E-03
rms(prec ) = 0.58337E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6975
8.4758 4.8475 2.6425 2.6425 1.9128 1.9128 1.3182 1.3182 1.0784 1.0784
1.1334 1.1334 1.0797 0.9325 0.9325 0.8628 0.8628 0.7817 0.7817 0.7536
0.4975 0.3669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21618.95198714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34763096
PAW double counting = 18976.32361302 -18831.86096498
entropy T*S EENTRO = 0.03945899
eigenvalues EBANDS = -2155.35939363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39558239 eV
energy without entropy = -383.43504138 energy(sigma->0) = -383.40873538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1278711E-03 (-0.5594779E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1498049 magnetization
Broyden mixing:
rms(total) = 0.36459E-03 rms(broyden)= 0.36426E-03
rms(prec ) = 0.39797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7065
8.6628 5.3357 2.8870 2.4956 2.0237 2.0237 1.2730 1.2730 1.1062 1.1062
1.0103 1.0103 1.1214 1.1002 1.1002 0.8598 0.8598 0.8085 0.8085 0.7590
0.7590 0.4975 0.3669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21618.95152456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34751209
PAW double counting = 18975.99605198 -18831.53335630
entropy T*S EENTRO = 0.03947468
eigenvalues EBANDS = -2155.35992854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39571026 eV
energy without entropy = -383.43518494 energy(sigma->0) = -383.40886849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5586617E-04 (-0.3145579E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1497813 magnetization
Broyden mixing:
rms(total) = 0.17321E-03 rms(broyden)= 0.17263E-03
rms(prec ) = 0.20093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6842
8.6677 5.4602 2.8808 2.5211 1.9618 1.9618 1.1790 1.1790 1.2450 1.2450
1.0935 1.0935 1.2277 1.0633 1.0633 0.8791 0.8791 0.8326 0.8326 0.7849
0.7531 0.7531 0.4975 0.3669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21618.95414164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34764738
PAW double counting = 18975.95144332 -18831.48880927
entropy T*S EENTRO = 0.03946161
eigenvalues EBANDS = -2155.35742792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39576613 eV
energy without entropy = -383.43522774 energy(sigma->0) = -383.40892000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2101109E-04 (-0.1034851E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1497776 magnetization
Broyden mixing:
rms(total) = 0.99799E-04 rms(broyden)= 0.99741E-04
rms(prec ) = 0.12925E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7437
8.7802 5.7980 3.3478 2.5281 2.0419 2.0419 2.0140 1.2798 1.2798 1.1037
1.1037 1.2370 1.2370 1.0928 1.0928 0.8784 0.8784 0.9249 0.9249 0.8208
0.8208 0.7513 0.7513 0.4975 0.3669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21618.95512185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34767732
PAW double counting = 18975.99600150 -18831.53342477
entropy T*S EENTRO = 0.03946159
eigenvalues EBANDS = -2155.35644132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39578714 eV
energy without entropy = -383.43524873 energy(sigma->0) = -383.40894100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5270216E-04 (-0.2055164E-06)
number of electron 184.0000004 magnetization
augmentation part 6.1497697 magnetization
Broyden mixing:
rms(total) = 0.15136E-03 rms(broyden)= 0.15086E-03
rms(prec ) = 0.16939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7352
8.8642 5.9322 3.6536 2.4982 2.4982 1.9008 1.9008 1.2388 1.2388 1.0970
1.0970 1.2076 1.2076 1.2830 0.9910 0.9910 0.8954 0.8954 0.8606 0.8606
0.8112 0.8112 0.7587 0.7587 0.4975 0.3669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21618.95980564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34786607
PAW double counting = 18975.90218058 -18831.43966594
entropy T*S EENTRO = 0.03946699
eigenvalues EBANDS = -2155.35194229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39583984 eV
energy without entropy = -383.43530682 energy(sigma->0) = -383.40899550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7367593E-05 (-0.4234977E-07)
number of electron 184.0000004 magnetization
augmentation part 6.1497697 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15283.82435480
-Hartree energ DENC = -21618.95722240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34778255
PAW double counting = 18975.87319988 -18831.41064903
entropy T*S EENTRO = 0.03945806
eigenvalues EBANDS = -2155.35447665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39584721 eV
energy without entropy = -383.43530526 energy(sigma->0) = -383.40899989
--------------------------------------------------------------------------------------------------------
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 -57.6127 2 -57.5321 3 -57.8786 4 -57.7123 5 -57.5443
6 -58.0412 7 -93.1784 8 -93.4425 9 -93.2933 10 -93.0096
11 -92.9614 12 -93.2263 13 -93.6078 14 -93.3059 15 -93.0397
16 -93.1949 17 -79.4796 18 -79.9205 19 -80.4014 20 -80.1434
21 -79.5551 22 -79.9474 23 -80.5202 24 -80.2986 25 -72.1752
26 -72.3545 27 -72.4997 28 -72.1652 29 -72.6663 30 -72.3926
31 -41.7208 32 -41.6479 33 -43.5301 34 -41.3452 35 -41.2900
36 -41.3753 37 -41.7341 38 -41.7999 39 -41.7237 40 -44.7459
41 -44.5614 42 -40.0508 43 -39.9517 44 -40.0136 45 -40.0077
46 -39.9170 47 -39.9946 48 -43.0633 49 -43.0815 50 -43.1941
51 -43.2096 52 -41.8466 53 -41.7484 54 -43.6439 55 -41.4954
56 -41.4023 57 -41.4609 58 -41.8237 59 -41.8783 60 -41.8118
61 -44.8304 62 -44.7354 63 -40.0782 64 -40.0246 65 -40.1093
66 -40.0838 67 -40.1652 68 -40.1696 69 -43.3741 70 -43.3383
71 -43.1165 72 -43.1327
E-fermi : -5.3482 XC(G=0): -1.0337 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0808 2.00000
2 -24.9114 2.00000
3 -24.5180 2.00000
4 -24.4075 2.00000
5 -24.2767 2.00000
6 -24.2116 2.00000
7 -23.7519 2.00000
8 -23.6870 2.00000
9 -20.8488 2.00000
10 -20.6845 2.00000
11 -20.5552 2.00000
12 -20.4986 2.00000
13 -19.8103 2.00000
14 -19.7354 2.00000
15 -17.3693 2.00000
16 -17.2743 2.00000
17 -16.8946 2.00000
18 -16.7346 2.00000
19 -16.4415 2.00000
20 -16.3286 2.00000
21 -13.7548 2.00000
22 -13.7328 2.00000
23 -13.4742 2.00000
24 -13.3203 2.00000
25 -13.0337 2.00000
26 -12.9736 2.00000
27 -12.5518 2.00000
28 -12.4199 2.00000
29 -12.3985 2.00000
30 -12.3353 2.00000
31 -11.8335 2.00000
32 -11.7621 2.00000
33 -11.7480 2.00000
34 -11.6094 2.00000
35 -11.5322 2.00000
36 -11.4722 2.00000
37 -10.7385 2.00000
38 -10.6438 2.00000
39 -10.3407 2.00000
40 -10.3102 2.00000
41 -10.0859 2.00000
42 -10.0134 2.00000
43 -9.8969 2.00000
44 -9.8380 2.00000
45 -9.8159 2.00000
46 -9.8046 2.00000
47 -9.7347 2.00000
48 -9.6642 2.00000
49 -9.5331 2.00000
50 -9.5053 2.00000
51 -9.4025 2.00000
52 -9.3590 2.00000
53 -9.2394 2.00000
54 -9.1841 2.00000
55 -9.1410 2.00000
56 -9.1153 2.00000
57 -8.8570 2.00000
58 -8.8132 2.00000
59 -8.7651 2.00000
60 -8.6818 2.00000
61 -8.6472 2.00000
62 -8.4778 2.00000
63 -8.3374 2.00000
64 -8.2601 2.00000
65 -8.2373 2.00000
66 -8.1516 2.00000
67 -8.0487 2.00000
68 -8.0038 2.00000
69 -7.8644 2.00000
70 -7.7909 2.00000
71 -7.7464 2.00000
72 -7.5667 2.00000
73 -7.4943 2.00000
74 -7.4146 2.00000
75 -7.3387 2.00000
76 -7.2572 2.00000
77 -7.2132 2.00000
78 -7.1597 2.00000
79 -7.0708 2.00000
80 -7.0248 2.00000
81 -6.8817 2.00000
82 -6.8416 2.00000
83 -6.7367 2.00000
84 -6.6159 2.00000
85 -6.2803 2.00000
86 -6.2629 2.00000
87 -6.0433 2.00001
88 -6.0193 2.00002
89 -5.8387 2.00285
90 -5.5748 2.06798
91 -5.5334 2.03131
92 -5.4821 1.89782
93 -0.9516 -0.00000
94 -0.7081 -0.00000
95 -0.5737 -0.00000
96 -0.4701 -0.00000
97 -0.2966 -0.00000
98 -0.2767 -0.00000
99 -0.1153 -0.00000
100 -0.0307 -0.00000
101 0.0389 0.00000
102 0.1828 0.00000
103 0.2121 0.00000
104 0.2389 0.00000
105 0.2908 0.00000
106 0.3474 0.00000
107 0.4091 0.00000
108 0.4251 0.00000
109 0.4813 0.00000
110 0.5046 0.00000
111 0.5321 0.00000
112 0.5711 0.00000
113 0.6190 0.00000
114 0.6669 0.00000
115 0.7087 0.00000
116 0.7187 0.00000
117 0.7450 0.00000
118 0.7740 0.00000
119 0.8189 0.00000
120 0.8466 0.00000
121 0.8595 0.00000
122 0.8858 0.00000
123 0.9121 0.00000
124 0.9291 0.00000
125 0.9895 0.00000
126 1.0220 0.00000
127 1.0559 0.00000
128 1.0708 0.00000
129 1.0916 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.182 13.539 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.667 -0.008 0.010
0.011 0.014 0.004 8.441 0.002 -0.008 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.269 -3.082 0.021 -0.195 -0.113 0.003 -0.030 -0.017
-3.082 1.332 -0.015 0.157 0.083 -0.001 0.017 0.010
0.021 -0.015 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.195 0.157 -0.006 1.600 -0.006 0.005 0.128 0.002
-0.113 0.083 0.003 -0.006 1.595 -0.006 0.002 0.128
0.003 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.017 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 3083.14012 5675.90546 6524.76643 1116.70236 1084.21141 -959.75141
Hartree 5148.52738 7703.32698 8767.08499 893.64527 920.43372 -915.62294
E(xc) -724.23925 -723.72738 -724.30169 0.64895 0.40536 0.01565
Local -10212.14515-15341.89895-17296.62463 -1967.88942 -1991.25369 1887.92996
n-local -63.41333 -63.69793 -66.26226 0.46271 0.49301 1.05566
augment 10.03835 9.32116 11.88503 -2.15348 -0.59246 -0.50489
Kinetic 2735.05403 2718.42478 2759.32483 -42.59320 -13.79729 -12.79482
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.2750993 -9.5831103 -11.3645532 -1.1768031 -0.0999344 0.3272087
in kB -1.8291701 -1.7059825 -2.0231144 -0.2094941 -0.0177903 0.0582496
external PRESSURE = -1.8527557 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.951E+02 -.170E+02 0.116E+03 -.938E+02 0.167E+02 -.112E+03 -.137E+01 0.253E+00 -.341E+01 0.675E-04 -.516E-04 -.429E-05
-.208E+02 0.128E+03 -.809E+02 0.190E+02 -.125E+03 0.801E+02 0.174E+01 -.247E+01 0.783E+00 0.782E-04 0.174E-04 0.186E-03
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0.692E+02 0.557E+02 -.696E+02 -.662E+02 -.558E+02 0.687E+02 -.295E+01 0.654E-01 0.872E+00 0.226E-04 0.144E-03 0.137E-03
0.115E+03 0.938E+02 0.756E+02 -.112E+03 -.936E+02 -.747E+02 -.294E+01 -.208E+00 -.837E+00 0.176E-04 0.143E-03 0.685E-04
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0.116E+03 -.187E+03 -.279E+03 -.141E+03 0.186E+03 0.307E+03 0.250E+02 0.151E+01 -.286E+02 0.297E-04 -.249E-03 0.294E-03
0.150E+03 -.279E+01 0.468E+02 -.149E+03 -.725E+01 -.578E+02 -.102E+01 0.100E+02 0.110E+02 0.114E-03 -.881E-04 0.698E-04
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0.132E+03 0.639E+02 -.547E+02 -.132E+03 -.654E+02 0.553E+02 -.259E+00 0.156E+01 -.633E+00 0.364E-03 0.152E-04 -.160E-03
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0.667E+02 -.539E+02 0.447E+02 -.703E+02 0.574E+02 -.463E+02 0.360E+01 -.352E+01 0.162E+01 0.804E-05 -.827E-05 -.360E-05
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0.401E+02 0.566E+02 -.513E+01 -.421E+02 -.588E+02 0.576E+01 0.205E+01 0.225E+01 -.628E+00 0.522E-04 0.516E-04 -.121E-04
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0.840E+02 0.120E+01 0.623E+02 -.901E+02 0.221E+00 -.659E+02 0.602E+01 -.142E+01 0.364E+01 -.208E-05 0.244E-04 0.532E-08
0.340E+02 -.777E+02 -.370E+02 -.341E+02 0.844E+02 0.396E+02 0.666E-01 -.673E+01 -.262E+01 0.131E-04 0.469E-04 -.120E-04
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-.318E+02 0.102E+03 -.194E+02 0.315E+02 -.110E+03 0.174E+02 0.354E+00 0.782E+01 0.202E+01 -.768E-05 0.138E-03 0.905E-04
0.345E+02 -.126E+02 0.313E+02 -.373E+02 0.158E+02 -.347E+02 0.283E+01 -.328E+01 0.339E+01 0.125E-04 0.314E-04 0.186E-04
0.105E+02 -.815E+01 -.754E+02 -.107E+02 0.103E+02 0.803E+02 0.256E+00 -.220E+01 -.488E+01 0.662E-05 0.180E-04 0.341E-04
0.434E+02 0.637E+02 -.201E+02 -.459E+02 -.685E+02 0.204E+02 0.257E+01 0.471E+01 -.209E+00 0.711E-05 0.247E-04 0.432E-04
0.368E+02 0.768E+02 0.163E+02 -.382E+02 -.820E+02 -.166E+02 0.142E+01 0.518E+01 0.335E+00 0.159E-04 0.378E-04 0.214E-04
0.357E+02 -.680E+01 0.685E+02 -.371E+02 0.913E+01 -.731E+02 0.142E+01 -.233E+01 0.459E+01 0.326E-05 0.470E-04 0.375E-05
0.573E+02 0.463E+01 -.230E+02 -.603E+02 -.242E+01 0.269E+02 0.304E+01 -.222E+01 -.386E+01 0.835E-05 0.358E-04 0.202E-04
-.225E+02 0.127E+03 -.136E+02 0.233E+02 -.135E+03 0.135E+02 -.810E+00 0.826E+01 0.901E-01 -.153E-04 0.693E-05 0.510E-04
0.157E+02 0.307E+02 0.111E+03 -.189E+02 -.315E+02 -.119E+03 0.318E+01 0.826E+00 0.764E+01 -.932E-04 0.194E-04 -.133E-03
-.577E+02 0.212E+02 -.400E+02 0.590E+02 -.225E+02 0.424E+02 -.137E+01 0.125E+01 -.249E+01 -.639E-04 0.136E-04 -.749E-05
-.702E+02 0.174E+01 0.335E+02 0.722E+02 -.176E+01 -.358E+02 -.197E+01 0.148E-01 0.236E+01 -.673E-04 0.281E-04 0.191E-04
0.111E+02 -.520E+02 -.265E+02 -.128E+02 0.545E+02 0.267E+02 0.169E+01 -.255E+01 -.268E+00 -.327E-04 -.519E-04 -.525E-04
0.793E+00 0.136E+02 -.523E+02 -.184E+01 -.158E+02 0.542E+02 0.103E+01 0.220E+01 -.195E+01 -.453E-04 -.213E-04 -.459E-04
0.250E+02 -.360E+02 0.150E+01 -.280E+02 0.360E+02 -.127E+01 0.298E+01 0.887E-02 -.238E+00 0.150E-04 -.273E-04 0.145E-04
-.230E+02 -.649E+02 0.723E+00 0.240E+02 0.678E+02 -.193E+00 -.102E+01 -.285E+01 -.542E+00 -.306E-04 -.601E-04 0.595E-05
0.185E+02 0.323E+02 0.664E+02 -.221E+02 -.376E+02 -.696E+02 0.353E+01 0.538E+01 0.325E+01 -.788E-04 -.921E-04 -.194E-04
-.897E+02 -.253E+02 0.534E+02 0.963E+02 0.258E+02 -.560E+02 -.667E+01 -.592E+00 0.262E+01 0.590E-04 -.118E-04 -.402E-05
-.788E+02 0.416E+02 -.379E+02 0.832E+02 -.468E+02 0.399E+02 -.449E+01 0.523E+01 -.199E+01 -.349E-04 -.544E-04 -.194E-04
-.676E+02 -.730E+02 0.138E+02 0.712E+02 0.785E+02 -.166E+02 -.356E+01 -.557E+01 0.279E+01 -.422E-04 -.760E-05 -.468E-04
-----------------------------------------------------------------------------------------------
-.428E+02 0.213E+02 0.928E+02 0.213E-12 -.242E-12 -.455E-12 0.428E+02 -.214E+02 -.928E+02 0.226E-03 0.579E-03 0.194E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75440 10.71394 6.34503 -0.008744 0.020518 -0.000837
11.13408 8.53330 8.54136 -0.000274 -0.004139 0.000404
13.86963 10.43317 6.18173 -0.053325 0.071843 -0.003990
17.50370 6.94066 4.63309 0.018133 -0.015128 -0.002005
15.60218 7.75352 6.94592 0.012507 -0.067256 0.016453
15.19741 4.94663 4.00987 -0.003035 -0.000085 -0.001535
10.18391 10.05219 8.01083 -0.005473 0.004290 0.002417
12.40101 11.57290 6.27771 0.003513 0.054273 -0.022134
7.02707 9.72430 8.35027 0.012685 -0.005082 -0.004914
5.35746 8.06418 10.20017 0.002831 0.004752 0.002638
6.90580 6.75057 7.86243 -0.004377 0.001219 -0.000470
17.37124 7.60258 6.39066 -0.006953 -0.039194 0.046757
17.02412 5.15913 4.36400 0.005592 -0.006188 -0.010368
19.34979 10.00707 6.89402 0.021758 0.014417 0.006261
19.07929 12.18384 8.95518 0.063279 0.021319 0.006728
18.16740 12.70367 6.11379 -0.007859 0.010549 0.059411
10.28323 11.25714 9.13952 0.008425 0.004774 0.001669
8.59769 9.61078 7.89122 -0.011072 -0.003669 0.002671
12.45898 12.44654 7.71208 -0.030660 0.038767 -0.015220
12.41499 12.58582 4.95792 -0.037797 0.070747 -0.005173
18.23151 6.62622 7.41068 0.107346 -0.015042 -0.007710
18.03729 9.11154 6.46285 -0.006488 -0.026566 0.001373
17.47962 4.38560 5.77836 -0.006930 0.008286 0.002399
17.91603 4.42078 3.16540 0.005529 0.009504 0.010633
6.43815 8.15066 8.82214 -0.001309 -0.000740 -0.002289
6.94256 6.99614 6.15793 0.005511 -0.003727 -0.001479
3.93162 9.03003 10.09274 0.001977 0.002173 0.006831
18.88367 11.62911 7.29833 -0.016614 0.002969 -0.025894
18.50054 12.31744 4.46849 0.032391 -0.014808 -0.016932
20.66439 12.58073 9.50074 -0.039860 -0.009581 0.011113
10.74338 9.90518 5.59450 0.007714 0.009966 -0.002188
10.00572 11.45511 6.01443 -0.047805 -0.001238 -0.005875
10.99611 11.90102 8.94326 -0.007379 -0.007675 0.002494
11.03416 7.71316 7.81418 -0.000681 -0.002610 -0.000484
10.75407 8.17190 9.50897 0.000217 0.000673 -0.000873
12.20535 8.75280 8.66561 0.003386 -0.000442 -0.000871
14.83375 10.96365 6.17788 0.005799 0.077137 -0.009432
13.82806 9.80867 5.27634 -0.046651 0.036086 -0.030675
13.88464 9.75939 7.04668 -0.075852 0.050558 0.043297
13.21888 13.03109 7.86204 -0.005673 0.008716 0.004727
13.27271 12.75110 4.53526 -0.028862 0.012557 0.009284
6.85458 10.63809 9.51985 0.002210 0.002316 -0.001008
6.26252 10.25642 7.18441 0.002657 0.000452 -0.002922
4.97126 6.63017 10.32231 0.003195 -0.002625 0.004197
6.04893 8.55154 11.42841 0.001697 0.002954 -0.001389
8.28365 6.31700 8.23603 0.000388 -0.000676 -0.002095
5.91195 5.68247 8.16732 -0.001680 -0.000667 0.001168
7.73523 7.47789 5.73971 -0.005126 -0.002617 0.002145
6.08833 7.21161 5.64884 -0.004535 0.001548 -0.001377
3.92630 9.98232 10.44840 0.001920 -0.003205 -0.002423
3.25197 8.91148 9.34573 0.000689 -0.001801 -0.000151
16.92049 7.57607 3.94432 0.002986 0.005826 0.016262
18.56279 7.04339 4.33888 0.020726 -0.004167 -0.024380
18.17348 5.68519 7.14680 0.025762 -0.047708 0.010726
15.04413 8.40033 6.26298 0.041496 -0.081360 -0.049048
15.55002 8.20810 7.94822 0.020461 -0.064965 -0.019777
15.08421 6.78427 6.97981 0.076777 -0.079612 0.052300
14.91798 3.88421 3.94084 0.006062 -0.000572 0.000787
14.91910 5.42945 3.05946 -0.005572 -0.001295 0.000023
14.58525 5.40383 4.80192 0.002408 -0.002477 0.001536
17.56402 3.41925 5.74460 0.006184 -0.006967 -0.003728
17.51944 4.33859 2.28518 -0.005714 -0.001225 -0.013804
20.01125 9.43344 8.10358 -0.003415 -0.002413 -0.001791
20.30166 10.00116 5.74364 -0.008898 -0.003330 0.004296
18.25449 13.42495 9.05322 -0.008569 0.007112 -0.009769
18.58914 11.12417 9.87904 -0.007851 -0.019206 0.003198
16.67456 12.68745 6.22792 -0.001114 0.004733 -0.003964
18.67702 14.08113 6.38428 -0.006533 -0.015229 -0.012659
18.00988 11.54897 4.01832 -0.025350 -0.013638 -0.016312
19.44881 12.38929 4.10533 -0.004472 0.002958 0.005359
21.30446 11.83561 9.76682 -0.000976 0.012088 -0.005583
21.17245 13.36142 9.09151 0.009265 0.002841 0.003971
-----------------------------------------------------------------------------------
total drift: -0.010757 -0.016721 0.032834
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3958472062 eV
energy without entropy= -383.4353052649 energy(sigma->0) = -383.40899989
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.017 2.194
3 0.674 1.511 0.017 2.203
4 0.672 1.492 0.013 2.177
5 0.674 1.513 0.017 2.204
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.335 1.960
8 0.673 0.964 0.319 1.956
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.668 0.963 0.337 1.967
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.982 0.238 1.897
16 0.679 0.978 0.239 1.896
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
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 2.945 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.236 0.014 3.213
30 0.963 2.236 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 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 0.162 0.002 0.000 0.165
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.164 0.002 0.000 0.166
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
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 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 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 1508465. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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): 307.526
User time (sec): 303.279
System time (sec): 4.247
Elapsed time (sec): 307.632
Maximum memory used (kb): 2897744.
Average memory used (kb): N/A
Minor page faults: 237243
Major page faults: 0
Voluntary context switches: 3291