iterations/neb0_image08_iter37_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 05:51:19
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.223 0.525 0.339- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.275 0.395 0.290- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.145 0.454 0.240- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.646 0.643 0.474- 53 1.10 52 1.11 12 1.81 13 1.86
5 0.557 0.587 0.506- 55 1.12 57 1.13 56 1.18 12 1.84
6 0.587 0.777 0.473- 60 1.10 59 1.10 58 1.10 13 1.89
7 0.277 0.488 0.297- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.176 0.534 0.258- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.367 0.538 0.372- 42 1.48 43 1.50 18 1.65 25 1.75
10 0.449 0.468 0.355- 45 1.47 44 1.54 25 1.73 27 1.87
11 0.382 0.419 0.499- 47 1.50 46 1.50 26 1.73 25 1.75
12 0.607 0.580 0.435- 22 1.64 21 1.68 4 1.81 5 1.84
13 0.636 0.729 0.428- 24 1.66 23 1.68 4 1.86 6 1.89
14 0.629 0.423 0.423- 64 1.49 63 1.51 22 1.64 28 1.74
15 0.563 0.322 0.352- 65 1.49 66 1.50 30 1.73 28 1.74
16 0.558 0.368 0.548- 67 1.49 68 1.50 29 1.71 28 1.78
17 0.289 0.520 0.199- 33 0.98 7 1.65
18 0.315 0.510 0.369- 9 1.65 7 1.65
19 0.201 0.561 0.164- 40 0.97 8 1.68
20 0.141 0.595 0.286- 41 0.97 8 1.66
21 0.592 0.587 0.328- 54 0.99 12 1.68
22 0.621 0.501 0.450- 14 1.64 12 1.64
23 0.631 0.716 0.318- 61 0.97 13 1.68
24 0.683 0.772 0.443- 62 0.97 13 1.66
25 0.399 0.471 0.412- 10 1.73 11 1.75 9 1.75
26 0.353 0.458 0.585- 49 1.02 48 1.02 11 1.73
27 0.452 0.560 0.335- 51 1.05 50 1.17 10 1.87
28 0.583 0.372 0.440- 14 1.74 15 1.74 16 1.78
29 0.594 0.387 0.633- 69 1.02 70 1.02 16 1.71
30 0.598 0.259 0.314- 72 1.01 71 1.02 15 1.73
31 0.211 0.497 0.397- 1 1.10
32 0.231 0.576 0.363- 1 1.11
33 0.264 0.542 0.168- 17 0.98
34 0.270 0.372 0.356- 2 1.10
35 0.307 0.376 0.264- 2 1.10
36 0.248 0.378 0.246- 2 1.10
37 0.118 0.461 0.190- 3 1.10
38 0.129 0.437 0.302- 3 1.10
39 0.167 0.414 0.217- 3 1.10
40 0.182 0.583 0.121- 19 0.97
41 0.113 0.582 0.311- 20 0.97
42 0.383 0.557 0.282- 9 1.48
43 0.368 0.596 0.434- 9 1.50
44 0.481 0.431 0.418- 10 1.54
45 0.457 0.441 0.265- 10 1.47
46 0.350 0.369 0.459- 11 1.50
47 0.422 0.386 0.537- 11 1.50
48 0.322 0.475 0.572- 26 1.02
49 0.369 0.489 0.628- 26 1.02
50 0.491 0.564 0.322- 27 1.17
51 0.444 0.583 0.397- 27 1.05
52 0.635 0.642 0.545- 4 1.11
53 0.680 0.627 0.464- 4 1.10
54 0.605 0.625 0.296- 21 0.99
55 0.555 0.585 0.580- 5 1.12
56 0.551 0.532 0.480- 5 1.18
57 0.533 0.625 0.476- 5 1.13
58 0.587 0.828 0.444- 6 1.10
59 0.589 0.783 0.546- 6 1.10
60 0.555 0.753 0.458- 6 1.10
61 0.638 0.754 0.279- 23 0.97
62 0.683 0.805 0.490- 24 0.97
63 0.640 0.418 0.325- 14 1.51
64 0.668 0.403 0.478- 14 1.49
65 0.521 0.290 0.385- 15 1.49
66 0.555 0.366 0.273- 15 1.50
67 0.522 0.418 0.558- 16 1.49
68 0.541 0.298 0.559- 16 1.50
69 0.600 0.435 0.649- 29 1.02
70 0.621 0.358 0.648- 29 1.02
71 0.622 0.271 0.270- 30 1.02
72 0.607 0.222 0.355- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.222943890 0.525458600 0.338754430
0.275032030 0.395075720 0.290351280
0.144865230 0.454270490 0.240105870
0.645508250 0.643227880 0.473986340
0.557052310 0.586859770 0.506113460
0.587461600 0.777107850 0.473335730
0.276564730 0.488278080 0.296857190
0.176453870 0.533943230 0.257861210
0.367262710 0.537727760 0.371829460
0.449179510 0.468004450 0.354959210
0.381678470 0.419423370 0.498959680
0.606968270 0.580154370 0.435493580
0.636417100 0.728594700 0.428029180
0.628657360 0.423030590 0.422854590
0.563220920 0.322290700 0.352455340
0.558246760 0.368065410 0.547984190
0.289302760 0.520445120 0.198616640
0.315452180 0.510325300 0.368877560
0.200959440 0.560621590 0.163964000
0.141003790 0.594525640 0.285588560
0.592215980 0.586948030 0.327798650
0.621145550 0.501478550 0.449603330
0.631248760 0.716173850 0.318024150
0.683271280 0.771574930 0.443054230
0.399363610 0.471326570 0.412284130
0.353151580 0.457876380 0.584708860
0.452262110 0.560170860 0.335336190
0.582581450 0.371558500 0.440133950
0.593928570 0.386749830 0.632982150
0.597714900 0.259270550 0.313605470
0.211461640 0.496851920 0.397315420
0.231135610 0.576247860 0.362777120
0.264099250 0.541637970 0.168140420
0.269780870 0.371906570 0.355970350
0.306695660 0.375888540 0.263626710
0.248256070 0.378237550 0.245562630
0.118336170 0.460627580 0.190137530
0.129257740 0.436761120 0.302404140
0.167088720 0.414181520 0.216655470
0.182143990 0.582992540 0.120550610
0.112599270 0.581976270 0.311374630
0.383249180 0.557137890 0.282202320
0.367693890 0.596348060 0.434417670
0.481084430 0.430722530 0.418162750
0.456529810 0.441117460 0.264662840
0.350391790 0.369142920 0.458841010
0.422319690 0.386260140 0.536604460
0.321851430 0.475101850 0.572486740
0.369246570 0.489039940 0.627515260
0.490641770 0.563637670 0.322132390
0.444285050 0.582765360 0.396627910
0.635447570 0.642235810 0.545237950
0.680103900 0.626994220 0.463879900
0.605311200 0.625473820 0.296261640
0.554982600 0.584593770 0.580317910
0.551053030 0.532194300 0.479541780
0.533189790 0.624604560 0.476199680
0.586557020 0.827652040 0.443878010
0.589346810 0.783065760 0.546251820
0.555186580 0.753429610 0.458212780
0.638326730 0.753582650 0.279401860
0.683004930 0.805009220 0.489606360
0.639507110 0.418496380 0.324922080
0.667755410 0.402859270 0.477501750
0.521303200 0.290409270 0.385030240
0.554813600 0.365557820 0.272712320
0.521584220 0.417749170 0.557738040
0.540703400 0.298419750 0.558774240
0.599555880 0.435462420 0.649175610
0.620931960 0.357905430 0.647893420
0.622416700 0.270825030 0.269966680
0.607332660 0.221640720 0.354627050
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)
0.22294389 0.52545860 0.33875443
0.27503203 0.39507572 0.29035128
0.14486523 0.45427049 0.24010587
0.64550825 0.64322788 0.47398634
0.55705231 0.58685977 0.50611346
0.58746160 0.77710785 0.47333573
0.27656473 0.48827808 0.29685719
0.17645387 0.53394323 0.25786121
0.36726271 0.53772776 0.37182946
0.44917951 0.46800445 0.35495921
0.38167847 0.41942337 0.49895968
0.60696827 0.58015437 0.43549358
0.63641710 0.72859470 0.42802918
0.62865736 0.42303059 0.42285459
0.56322092 0.32229070 0.35245534
0.55824676 0.36806541 0.54798419
0.28930276 0.52044512 0.19861664
0.31545218 0.51032530 0.36887756
0.20095944 0.56062159 0.16396400
0.14100379 0.59452564 0.28558856
0.59221598 0.58694803 0.32779865
0.62114555 0.50147855 0.44960333
0.63124876 0.71617385 0.31802415
0.68327128 0.77157493 0.44305423
0.39936361 0.47132657 0.41228413
0.35315158 0.45787638 0.58470886
0.45226211 0.56017086 0.33533619
0.58258145 0.37155850 0.44013395
0.59392857 0.38674983 0.63298215
0.59771490 0.25927055 0.31360547
0.21146164 0.49685192 0.39731542
0.23113561 0.57624786 0.36277712
0.26409925 0.54163797 0.16814042
0.26978087 0.37190657 0.35597035
0.30669566 0.37588854 0.26362671
0.24825607 0.37823755 0.24556263
0.11833617 0.46062758 0.19013753
0.12925774 0.43676112 0.30240414
0.16708872 0.41418152 0.21665547
0.18214399 0.58299254 0.12055061
0.11259927 0.58197627 0.31137463
0.38324918 0.55713789 0.28220232
0.36769389 0.59634806 0.43441767
0.48108443 0.43072253 0.41816275
0.45652981 0.44111746 0.26466284
0.35039179 0.36914292 0.45884101
0.42231969 0.38626014 0.53660446
0.32185143 0.47510185 0.57248674
0.36924657 0.48903994 0.62751526
0.49064177 0.56363767 0.32213239
0.44428505 0.58276536 0.39662791
0.63544757 0.64223581 0.54523795
0.68010390 0.62699422 0.46387990
0.60531120 0.62547382 0.29626164
0.55498260 0.58459377 0.58031791
0.55105303 0.53219430 0.47954178
0.53318979 0.62460456 0.47619968
0.58655702 0.82765204 0.44387801
0.58934681 0.78306576 0.54625182
0.55518658 0.75342961 0.45821278
0.63832673 0.75358265 0.27940186
0.68300493 0.80500922 0.48960636
0.63950711 0.41849638 0.32492208
0.66775541 0.40285927 0.47750175
0.52130320 0.29040927 0.38503024
0.55481360 0.36555782 0.27271232
0.52158422 0.41774917 0.55773804
0.54070340 0.29841975 0.55877424
0.59955588 0.43546242 0.64917561
0.62093196 0.35790543 0.64789342
0.62241670 0.27082503 0.26996668
0.60733266 0.22164072 0.35462705
position of ions in cartesian coordinates (Angst):
6.68831670 10.50917200 5.08131645
8.25096090 7.90151440 4.35526920
4.34595690 9.08540980 3.60158805
19.36524750 12.86455760 7.10979510
16.71156930 11.73719540 7.59170190
17.62384800 15.54215700 7.10003595
8.29694190 9.76556160 4.45285785
5.29361610 10.67886460 3.86791815
11.01788130 10.75455520 5.57744190
13.47538530 9.36008900 5.32438815
11.45035410 8.38846740 7.48439520
18.20904810 11.60308740 6.53240370
19.09251300 14.57189400 6.42043770
18.85972080 8.46061180 6.34281885
16.89662760 6.44581400 5.28683010
16.74740280 7.36130820 8.21976285
8.67908280 10.40890240 2.97924960
9.46356540 10.20650600 5.53316340
6.02878320 11.21243180 2.45946000
4.23011370 11.89051280 4.28382840
17.76647940 11.73896060 4.91697975
18.63436650 10.02957100 6.74404995
18.93746280 14.32347700 4.77036225
20.49813840 15.43149860 6.64581345
11.98090830 9.42653140 6.18426195
10.59454740 9.15752760 8.77063290
13.56786330 11.20341720 5.03004285
17.47744350 7.43117000 6.60200925
17.81785710 7.73499660 9.49473225
17.93144700 5.18541100 4.70408205
6.34384920 9.93703840 5.95973130
6.93406830 11.52495720 5.44165680
7.92297750 10.83275940 2.52210630
8.09342610 7.43813140 5.33955525
9.20086980 7.51777080 3.95440065
7.44768210 7.56475100 3.68343945
3.55008510 9.21255160 2.85206295
3.87773220 8.73522240 4.53606210
5.01266160 8.28363040 3.24983205
5.46431970 11.65985080 1.80825915
3.37797810 11.63952540 4.67061945
11.49747540 11.14275780 4.23303480
11.03081670 11.92696120 6.51626505
14.43253290 8.61445060 6.27244125
13.69589430 8.82234920 3.96994260
10.51175370 7.38285840 6.88261515
12.66959070 7.72520280 8.04906690
9.65554290 9.50203700 8.58730110
11.07739710 9.78079880 9.41272890
14.71925310 11.27275340 4.83198585
13.32855150 11.65530720 5.94941865
19.06342710 12.84471620 8.17856925
20.40311700 12.53988440 6.95819850
18.15933600 12.50947640 4.44392460
16.64947800 11.69187540 8.70476865
16.53159090 10.64388600 7.19312670
15.99569370 12.49209120 7.14299520
17.59671060 16.55304080 6.65817015
17.68040430 15.66131520 8.19377730
16.65559740 15.06859220 6.87319170
19.14980190 15.07165300 4.19102790
20.49014790 16.10018440 7.34409540
19.18521330 8.36992760 4.87383120
20.03266230 8.05718540 7.16252625
15.63909600 5.80818540 5.77545360
16.64440800 7.31115640 4.09068480
15.64752660 8.35498340 8.36607060
16.22110200 5.96839500 8.38161360
17.98667640 8.70924840 9.73763415
18.62795880 7.15810860 9.71840130
18.67250100 5.41650060 4.04950020
18.21997980 4.43281440 5.31940575
--------------------------------------------------------------------------------------------------------
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 563020. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7988. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2395
Maximum index for augmentation-charges 1422 (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 : 330
total energy-change (2. order) : 0.1443102E+04 (-0.4421277E+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 = 15265.40364445
-Hartree energ DENC = -20790.13198561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01209770
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01814509
eigenvalues EBANDS = -1102.04961077
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1443.10224305 eV
energy without entropy = 1443.08409796 energy(sigma->0) = 1443.09619468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1210719E+04 (-0.1137005E+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 = 15265.40364445
-Hartree energ DENC = -20790.13198561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01209770
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01354646
eigenvalues EBANDS = -2312.73644338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.38371888 eV
energy without entropy = 232.39726534 energy(sigma->0) = 232.38823437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5934139E+03 (-0.5884960E+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 = 15265.40364445
-Hartree energ DENC = -20790.13198561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01209770
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02532011
eigenvalues EBANDS = -2906.18925847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.03022963 eV
energy without entropy = -361.05554974 energy(sigma->0) = -361.03866967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6924937E+02 (-0.6900592E+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 = 15265.40364445
-Hartree energ DENC = -20790.13198561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01209770
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01231064
eigenvalues EBANDS = -2975.42561737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.27959801 eV
energy without entropy = -430.29190865 energy(sigma->0) = -430.28370156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1571224E+01 (-0.1568011E+01)
number of electron 183.9999904 magnetization
augmentation part 8.2280719 magnetization
Broyden mixing:
rms(total) = 0.42376E+01 rms(broyden)= 0.42352E+01
rms(prec ) = 0.43968E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -20790.13198561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01209770
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01235967
eigenvalues EBANDS = -2976.99688999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.85082160 eV
energy without entropy = -431.86318126 energy(sigma->0) = -431.85494149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4514955E+02 (-0.1476377E+02)
number of electron 183.9999919 magnetization
augmentation part 6.3204745 magnetization
Broyden mixing:
rms(total) = 0.20680E+01 rms(broyden)= 0.20672E+01
rms(prec ) = 0.21057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1450
1.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21215.61255179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.99908613
PAW double counting = 10098.36584855 -9952.80752951
entropy T*S EENTRO = 0.04608077
eigenvalues EBANDS = -2526.33755320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.70126899 eV
energy without entropy = -386.74734976 energy(sigma->0) = -386.71662925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3358912E+01 (-0.1197475E+01)
number of electron 183.9999920 magnetization
augmentation part 6.0476701 magnetization
Broyden mixing:
rms(total) = 0.10349E+01 rms(broyden)= 0.10347E+01
rms(prec ) = 0.10605E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
1.2833 1.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21354.54855875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.87323499
PAW double counting = 14915.27690684 -14770.38705065
entropy T*S EENTRO = 0.03783188
eigenvalues EBANDS = -2391.24007097
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34235661 eV
energy without entropy = -383.38018849 energy(sigma->0) = -383.35496723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1443235E+01 (-0.2548178E+00)
number of electron 183.9999920 magnetization
augmentation part 6.1350840 magnetization
Broyden mixing:
rms(total) = 0.43349E+00 rms(broyden)= 0.43342E+00
rms(prec ) = 0.45242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4573
2.2438 1.0640 1.0640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21429.33004672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.85024213
PAW double counting = 17133.65929055 -16988.97593558
entropy T*S EENTRO = 0.03387183
eigenvalues EBANDS = -2318.78189404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.89912178 eV
energy without entropy = -381.93299361 energy(sigma->0) = -381.91041239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5465419E+00 (-0.8848930E-01)
number of electron 183.9999920 magnetization
augmentation part 6.1146117 magnetization
Broyden mixing:
rms(total) = 0.10109E+00 rms(broyden)= 0.10102E+00
rms(prec ) = 0.12156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3547
2.2956 1.0080 1.0080 1.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21510.95298276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.82314308
PAW double counting = 18775.25470357 -18630.84921347
entropy T*S EENTRO = 0.01938364
eigenvalues EBANDS = -2240.29296396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.35257984 eV
energy without entropy = -381.37196348 energy(sigma->0) = -381.35904106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7644168E-01 (-0.1267899E-01)
number of electron 183.9999920 magnetization
augmentation part 6.1029249 magnetization
Broyden mixing:
rms(total) = 0.95356E-01 rms(broyden)= 0.95285E-01
rms(prec ) = 0.11152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2352
2.2578 1.2206 0.9371 0.9371 0.8237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21534.06644237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48002926
PAW double counting = 18884.27690662 -18739.84888985
entropy T*S EENTRO = 0.04696801
eigenvalues EBANDS = -2217.81005988
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27613816 eV
energy without entropy = -381.32310617 energy(sigma->0) = -381.29179416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.8555646E-02 (-0.3443561E-01)
number of electron 183.9999920 magnetization
augmentation part 6.0959338 magnetization
Broyden mixing:
rms(total) = 0.11350E+00 rms(broyden)= 0.11326E+00
rms(prec ) = 0.13054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1560
2.1958 1.5165 1.0526 1.0526 0.7029 0.4157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21543.53690897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.61346853
PAW double counting = 18865.17811084 -18720.70822027
entropy T*S EENTRO = 0.04698030
eigenvalues EBANDS = -2208.50636299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.26758251 eV
energy without entropy = -381.31456282 energy(sigma->0) = -381.28324261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3292817E-01 (-0.1191622E-01)
number of electron 183.9999920 magnetization
augmentation part 6.0993816 magnetization
Broyden mixing:
rms(total) = 0.61968E-01 rms(broyden)= 0.61819E-01
rms(prec ) = 0.75079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1006
2.2093 1.5599 1.1048 1.1048 0.8685 0.4285 0.4285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21555.18697202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.81033851
PAW double counting = 18856.28510934 -18711.77813638
entropy T*S EENTRO = 0.05119603
eigenvalues EBANDS = -2197.06153987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.23465435 eV
energy without entropy = -381.28585037 energy(sigma->0) = -381.25171969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.7489209E-02 (-0.6366092E-02)
number of electron 183.9999920 magnetization
augmentation part 6.0956881 magnetization
Broyden mixing:
rms(total) = 0.60086E-01 rms(broyden)= 0.60016E-01
rms(prec ) = 0.73696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1938
2.4055 2.4055 1.0885 1.0885 0.8579 0.8579 0.4943 0.3520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21563.45156655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96565601
PAW double counting = 18864.91240343 -18720.39025994
entropy T*S EENTRO = 0.04843296
eigenvalues EBANDS = -2188.95718109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.22716514 eV
energy without entropy = -381.27559810 energy(sigma->0) = -381.24330946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1662168E-01 (-0.4686497E-02)
number of electron 183.9999920 magnetization
augmentation part 6.0967216 magnetization
Broyden mixing:
rms(total) = 0.21161E-01 rms(broyden)= 0.20977E-01
rms(prec ) = 0.31705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2086
2.6585 2.6585 1.1026 1.1026 0.9334 0.7733 0.7733 0.5368 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21585.02740775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30478940
PAW double counting = 18858.59825039 -18714.02904732
entropy T*S EENTRO = 0.05149823
eigenvalues EBANDS = -2167.75397646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.21054346 eV
energy without entropy = -381.26204169 energy(sigma->0) = -381.22770954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3217034E-02 (-0.1312567E-02)
number of electron 183.9999920 magnetization
augmentation part 6.0930279 magnetization
Broyden mixing:
rms(total) = 0.32501E-01 rms(broyden)= 0.32457E-01
rms(prec ) = 0.39320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1806
2.7675 2.6814 1.1235 1.1235 0.9311 0.8940 0.8940 0.5321 0.5321 0.3264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21595.48323508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43407972
PAW double counting = 18839.01629053 -18694.43223011
entropy T*S EENTRO = 0.05309077
eigenvalues EBANDS = -2157.44710637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.21376049 eV
energy without entropy = -381.26685127 energy(sigma->0) = -381.23145742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5094176E-02 (-0.3138895E-03)
number of electron 183.9999920 magnetization
augmentation part 6.0935808 magnetization
Broyden mixing:
rms(total) = 0.15011E-01 rms(broyden)= 0.14983E-01
rms(prec ) = 0.21204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
3.7047 2.5059 1.8256 1.1317 1.1317 0.9410 0.8808 0.8808 0.5490 0.5490
0.3288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21602.10978996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48521677
PAW double counting = 18823.27962907 -18678.68802374
entropy T*S EENTRO = 0.05386590
eigenvalues EBANDS = -2150.88510276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.21885467 eV
energy without entropy = -381.27272057 energy(sigma->0) = -381.23680997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1272229E-01 (-0.8398806E-03)
number of electron 183.9999920 magnetization
augmentation part 6.0938602 magnetization
Broyden mixing:
rms(total) = 0.26850E-01 rms(broyden)= 0.26776E-01
rms(prec ) = 0.30294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
4.4738 2.5426 2.3314 0.9457 0.9457 1.1018 1.1018 1.0076 0.7028 0.5883
0.5883 0.3295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21615.85121738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60405258
PAW double counting = 18804.80434247 -18660.20367067
entropy T*S EENTRO = 0.05668658
eigenvalues EBANDS = -2137.28712060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.23157696 eV
energy without entropy = -381.28826354 energy(sigma->0) = -381.25047249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7344654E-02 (-0.5369830E-03)
number of electron 183.9999920 magnetization
augmentation part 6.0928677 magnetization
Broyden mixing:
rms(total) = 0.16864E-01 rms(broyden)= 0.16825E-01
rms(prec ) = 0.18424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3015
4.5309 2.5311 2.3147 0.9395 0.9395 1.0918 1.0918 1.0351 0.6680 0.5887
0.5887 0.3297 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21620.72665013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62808140
PAW double counting = 18798.54073405 -18653.93933224
entropy T*S EENTRO = 0.05451319
eigenvalues EBANDS = -2132.44161795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.23892161 eV
energy without entropy = -381.29343481 energy(sigma->0) = -381.25709268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.7522346E-03 (-0.1000496E-03)
number of electron 183.9999920 magnetization
augmentation part 6.0934365 magnetization
Broyden mixing:
rms(total) = 0.12307E-01 rms(broyden)= 0.12303E-01
rms(prec ) = 0.13733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2826
4.6347 2.5055 2.5055 1.0089 1.0089 1.1151 1.1151 1.0470 0.6465 0.5839
0.5839 0.3295 0.4359 0.4359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21620.99576024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62793016
PAW double counting = 18798.92873499 -18654.32666935
entropy T*S EENTRO = 0.05489397
eigenvalues EBANDS = -2132.17415343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.23967385 eV
energy without entropy = -381.29456782 energy(sigma->0) = -381.25797184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4818352E-02 (-0.3471504E-04)
number of electron 183.9999920 magnetization
augmentation part 6.0929790 magnetization
Broyden mixing:
rms(total) = 0.11992E-01 rms(broyden)= 0.11992E-01
rms(prec ) = 0.13330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
5.4491 2.6428 2.4154 1.3283 1.3283 1.3509 0.9600 0.9600 0.7208 0.7208
0.5931 0.5931 0.6022 0.6022 0.3294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21622.37104352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63342978
PAW double counting = 18805.76865955 -18661.16849762
entropy T*S EENTRO = 0.05486271
eigenvalues EBANDS = -2130.80725316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.24449220 eV
energy without entropy = -381.29935491 energy(sigma->0) = -381.26277977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8200572E-02 (-0.1159216E-03)
number of electron 183.9999920 magnetization
augmentation part 6.0926745 magnetization
Broyden mixing:
rms(total) = 0.49059E-02 rms(broyden)= 0.48675E-02
rms(prec ) = 0.55906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
5.7061 2.6258 2.3149 1.6292 1.2156 1.2156 1.0305 1.0305 0.9430 0.7728
0.5579 0.5579 0.6207 0.5991 0.5991 0.3294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21624.57365897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62853208
PAW double counting = 18812.68546550 -18668.08309469
entropy T*S EENTRO = 0.05455426
eigenvalues EBANDS = -2128.60984100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.25269277 eV
energy without entropy = -381.30724703 energy(sigma->0) = -381.27087753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2373828E-02 (-0.2750713E-04)
number of electron 183.9999920 magnetization
augmentation part 6.0925509 magnetization
Broyden mixing:
rms(total) = 0.52011E-02 rms(broyden)= 0.51960E-02
rms(prec ) = 0.57633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3339
5.8616 2.7051 2.3442 1.3108 1.3108 1.1453 1.1453 1.1994 0.9233 0.7878
0.7878 0.5663 0.5663 0.3294 0.5834 0.5834 0.5254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21625.03525216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62637958
PAW double counting = 18812.53588603 -18667.93272611
entropy T*S EENTRO = 0.05447291
eigenvalues EBANDS = -2128.14917690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.25506660 eV
energy without entropy = -381.30953951 energy(sigma->0) = -381.27322424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1101871E-02 (-0.4843457E-05)
number of electron 183.9999920 magnetization
augmentation part 6.0925730 magnetization
Broyden mixing:
rms(total) = 0.42629E-02 rms(broyden)= 0.42627E-02
rms(prec ) = 0.48278E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4166
6.2092 3.0038 2.3723 2.1026 1.3465 1.3465 1.0673 1.0673 1.0588 0.9240
0.9240 0.8050 0.3294 0.6311 0.5885 0.5885 0.5672 0.5672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21625.27870484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62442840
PAW double counting = 18811.24045823 -18666.63724261
entropy T*S EENTRO = 0.05438277
eigenvalues EBANDS = -2127.90484047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.25616847 eV
energy without entropy = -381.31055124 energy(sigma->0) = -381.27429606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3977957E-02 (-0.1956101E-04)
number of electron 183.9999920 magnetization
augmentation part 6.0924963 magnetization
Broyden mixing:
rms(total) = 0.19075E-02 rms(broyden)= 0.19007E-02
rms(prec ) = 0.22208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
7.3511 3.5598 2.3310 2.3310 1.4756 1.4756 1.1505 1.1505 0.8872 0.8872
0.8933 0.8933 0.8230 0.3294 0.5718 0.5718 0.5891 0.5891 0.6307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21625.96002895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62048720
PAW double counting = 18813.34431809 -18668.74191076
entropy T*S EENTRO = 0.05453228
eigenvalues EBANDS = -2127.22289433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.26014643 eV
energy without entropy = -381.31467871 energy(sigma->0) = -381.27832386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1906240E-02 (-0.9418628E-05)
number of electron 183.9999920 magnetization
augmentation part 6.0925663 magnetization
Broyden mixing:
rms(total) = 0.12686E-02 rms(broyden)= 0.12672E-02
rms(prec ) = 0.14604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4896
7.3884 3.7443 2.2966 2.2966 1.4934 1.4934 1.1079 1.1079 1.0166 1.0166
1.0848 0.8304 0.8304 0.8012 0.3294 0.5703 0.5703 0.5876 0.5876 0.6389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21626.40071593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61616504
PAW double counting = 18811.76558611 -18667.16258494
entropy T*S EENTRO = 0.05449051
eigenvalues EBANDS = -2126.78034351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.26205267 eV
energy without entropy = -381.31654318 energy(sigma->0) = -381.28021617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7295041E-03 (-0.3282272E-05)
number of electron 183.9999920 magnetization
augmentation part 6.0926515 magnetization
Broyden mixing:
rms(total) = 0.11484E-02 rms(broyden)= 0.11478E-02
rms(prec ) = 0.12962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5209
7.6180 3.8153 2.4457 2.4457 1.6096 1.6096 1.2918 1.2918 1.1930 0.9898
0.9898 0.8465 0.8465 0.8360 0.8360 0.3294 0.5709 0.5709 0.5882 0.5882
0.6263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21626.42334348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61418714
PAW double counting = 18810.86920724 -18666.26605832
entropy T*S EENTRO = 0.05447212
eigenvalues EBANDS = -2126.75659692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.26278217 eV
energy without entropy = -381.31725429 energy(sigma->0) = -381.28093954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6516970E-03 (-0.1851661E-05)
number of electron 183.9999920 magnetization
augmentation part 6.0926535 magnetization
Broyden mixing:
rms(total) = 0.76133E-03 rms(broyden)= 0.75955E-03
rms(prec ) = 0.85421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5774
8.0146 4.3803 2.6375 2.6375 1.6855 1.6855 1.5442 0.9648 0.9648 1.1384
1.1384 1.0866 1.0866 0.8688 0.8688 0.3294 0.5707 0.5707 0.5878 0.5878
0.7158 0.6391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21626.48310205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61264492
PAW double counting = 18810.05223568 -18665.44860520
entropy T*S EENTRO = 0.05443154
eigenvalues EBANDS = -2126.69638881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.26343387 eV
energy without entropy = -381.31786541 energy(sigma->0) = -381.28157772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.3905359E-03 (-0.1734492E-05)
number of electron 183.9999920 magnetization
augmentation part 6.0926620 magnetization
Broyden mixing:
rms(total) = 0.56426E-03 rms(broyden)= 0.56403E-03
rms(prec ) = 0.62329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5966
8.2181 4.8772 2.6380 2.6380 1.6520 1.6520 1.6283 1.3258 1.3258 1.0660
1.0660 1.0180 1.0180 0.8811 0.8811 0.3294 0.5707 0.5707 0.7773 0.7773
0.5881 0.5881 0.6339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21626.53921539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61252818
PAW double counting = 18810.23788801 -18665.63427610
entropy T*S EENTRO = 0.05445702
eigenvalues EBANDS = -2126.64055618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.26382441 eV
energy without entropy = -381.31828143 energy(sigma->0) = -381.28197675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1337116E-03 (-0.5545584E-06)
number of electron 183.9999920 magnetization
augmentation part 6.0926141 magnetization
Broyden mixing:
rms(total) = 0.34973E-03 rms(broyden)= 0.34961E-03
rms(prec ) = 0.39439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6188
8.3515 5.1942 2.6594 2.6594 1.7649 1.7649 1.5447 1.5447 1.2993 1.2993
1.0828 1.0828 0.9437 0.9437 0.9120 0.9120 0.3294 0.5707 0.5707 0.8433
0.7677 0.5880 0.5880 0.6337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21626.56759657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61298304
PAW double counting = 18810.75915934 -18666.15577847
entropy T*S EENTRO = 0.05447477
eigenvalues EBANDS = -2126.61255027
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.26395812 eV
energy without entropy = -381.31843289 energy(sigma->0) = -381.28211637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7628640E-04 (-0.2361755E-06)
number of electron 183.9999920 magnetization
augmentation part 6.0926164 magnetization
Broyden mixing:
rms(total) = 0.17519E-03 rms(broyden)= 0.17434E-03
rms(prec ) = 0.20832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6457
8.4728 5.5573 2.7408 2.7408 1.9878 1.7270 1.7270 1.4309 1.4309 1.3556
1.3556 1.0106 1.0106 0.9348 0.9348 0.9122 0.9122 0.8785 0.3294 0.5707
0.5707 0.7402 0.6347 0.5880 0.5880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21626.57762012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61278482
PAW double counting = 18810.96528220 -18666.36198331
entropy T*S EENTRO = 0.05448137
eigenvalues EBANDS = -2126.60232940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.26403440 eV
energy without entropy = -381.31851577 energy(sigma->0) = -381.28219486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6484877E-04 (-0.2268212E-06)
number of electron 183.9999920 magnetization
augmentation part 6.0926039 magnetization
Broyden mixing:
rms(total) = 0.14831E-03 rms(broyden)= 0.14823E-03
rms(prec ) = 0.16600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6720
8.5262 5.9892 2.8858 2.8858 2.2735 1.7662 1.7662 1.4097 1.4097 1.5365
1.1647 1.1647 1.0414 1.0414 0.9274 0.9274 0.3294 0.5707 0.5707 0.9422
0.9422 0.5880 0.5880 0.8397 0.7519 0.6343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21626.58769702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61281854
PAW double counting = 18811.00343056 -18666.40016633
entropy T*S EENTRO = 0.05447517
eigenvalues EBANDS = -2126.59231022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.26409925 eV
energy without entropy = -381.31857442 energy(sigma->0) = -381.28225764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2649541E-04 (-0.1048475E-06)
number of electron 183.9999920 magnetization
augmentation part 6.0925944 magnetization
Broyden mixing:
rms(total) = 0.11407E-03 rms(broyden)= 0.11405E-03
rms(prec ) = 0.12637E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6951
8.6283 6.2035 3.2999 2.8008 2.3611 1.8318 1.8318 1.6140 1.6140 1.5769
1.2292 1.2292 1.0417 1.0417 0.3294 0.9077 0.9077 0.5707 0.5707 0.9761
0.8932 0.8932 0.5880 0.5880 0.8587 0.7465 0.6344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21626.59268052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61288623
PAW double counting = 18810.98259348 -18666.37932412
entropy T*S EENTRO = 0.05447876
eigenvalues EBANDS = -2126.58742962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.26412575 eV
energy without entropy = -381.31860450 energy(sigma->0) = -381.28228533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1626719E-04 (-0.9082309E-07)
number of electron 183.9999920 magnetization
augmentation part 6.0925932 magnetization
Broyden mixing:
rms(total) = 0.11497E-03 rms(broyden)= 0.11493E-03
rms(prec ) = 0.12265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6693
8.6080 6.2951 3.4056 2.8464 2.4210 1.8248 1.8248 1.5809 1.5809 1.1346
1.1346 1.3564 1.0206 1.0206 0.9525 0.9525 1.0968 0.3294 1.0367 0.8974
0.8974 0.5707 0.5707 0.5880 0.5880 0.8186 0.7525 0.6344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21626.59890929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61288572
PAW double counting = 18810.89165922 -18666.28833272
entropy T*S EENTRO = 0.05447832
eigenvalues EBANDS = -2126.58127331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.26414201 eV
energy without entropy = -381.31862034 energy(sigma->0) = -381.28230146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4284384E-05 (-0.2852508E-07)
number of electron 183.9999920 magnetization
augmentation part 6.0925932 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15265.40364445
-Hartree energ DENC = -21626.59887616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61282238
PAW double counting = 18810.87707484 -18666.27374963
entropy T*S EENTRO = 0.05447591
eigenvalues EBANDS = -2126.58124369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.26414630 eV
energy without entropy = -381.31862220 energy(sigma->0) = -381.28230493
--------------------------------------------------------------------------------------------------------
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 -57.4836 2 -57.3612 3 -57.9160 4 -57.7083 5 -57.5745
6 -58.1171 7 -92.9492 8 -93.4376 9 -92.9584 10 -93.0320
11 -92.7509 12 -93.1807 13 -93.6986 14 -93.1677 15 -92.8084
16 -92.8042 17 -79.2924 18 -79.5458 19 -80.3778 20 -80.1793
21 -79.5823 22 -79.8837 23 -80.5295 24 -80.3220 25 -71.8855
26 -72.2584 27 -72.3214 28 -71.9763 29 -72.2057 30 -72.3096
31 -41.6293 32 -41.5227 33 -43.3492 34 -41.1610 35 -41.1268
36 -41.2285 37 -41.7181 38 -41.7486 39 -41.6826 40 -44.6925
41 -44.6343 42 -39.6853 43 -39.8419 44 -39.7703 45 -40.1719
46 -39.5243 47 -39.7777 48 -42.9397 49 -42.9657 50 -41.7305
51 -42.6750 52 -41.9095 53 -41.8275 54 -43.5638 55 -41.3740
56 -41.1237 57 -41.1523 58 -41.8677 59 -41.8837 60 -41.8037
61 -44.8580 62 -44.7945 63 -39.8328 64 -39.8502 65 -39.8329
66 -39.7451 67 -39.7550 68 -39.7847 69 -42.9569 70 -42.9416
71 -43.0373 72 -43.0706
E-fermi : -5.2093 XC(G=0): -1.0236 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1027 2.00000
2 -24.9502 2.00000
3 -24.5729 2.00000
4 -24.3932 2.00000
5 -24.2217 2.00000
6 -23.9653 2.00000
7 -23.6637 2.00000
8 -23.4322 2.00000
9 -20.5327 2.00000
10 -20.5029 2.00000
11 -20.3673 2.00000
12 -20.1603 2.00000
13 -19.5613 2.00000
14 -19.1927 2.00000
15 -17.4507 2.00000
16 -17.1698 2.00000
17 -16.9309 2.00000
18 -16.6392 2.00000
19 -16.2852 2.00000
20 -16.2169 2.00000
21 -13.7533 2.00000
22 -13.5289 2.00000
23 -13.4553 2.00000
24 -13.1687 2.00000
25 -12.7728 2.00000
26 -12.7389 2.00000
27 -12.5658 2.00000
28 -12.4536 2.00000
29 -12.2732 2.00000
30 -12.0926 2.00000
31 -11.7308 2.00000
32 -11.4785 2.00000
33 -11.4470 2.00000
34 -11.3781 2.00000
35 -11.3340 2.00000
36 -10.9032 2.00000
37 -10.5770 2.00000
38 -10.4658 2.00000
39 -10.2911 2.00000
40 -10.1095 2.00000
41 -10.0956 2.00000
42 -9.9284 2.00000
43 -9.8720 2.00000
44 -9.8542 2.00000
45 -9.7305 2.00000
46 -9.6530 2.00000
47 -9.5623 2.00000
48 -9.5464 2.00000
49 -9.5010 2.00000
50 -9.3434 2.00000
51 -9.2219 2.00000
52 -9.1409 2.00000
53 -9.0558 2.00000
54 -9.0273 2.00000
55 -8.9587 2.00000
56 -8.8927 2.00000
57 -8.8619 2.00000
58 -8.6727 2.00000
59 -8.6370 2.00000
60 -8.5547 2.00000
61 -8.4205 2.00000
62 -8.2477 2.00000
63 -8.1833 2.00000
64 -8.1456 2.00000
65 -8.0008 2.00000
66 -7.9572 2.00000
67 -7.9467 2.00000
68 -7.7719 2.00000
69 -7.7308 2.00000
70 -7.7034 2.00000
71 -7.5630 2.00000
72 -7.4955 2.00000
73 -7.3140 2.00000
74 -7.2922 2.00000
75 -7.1672 2.00000
76 -7.1162 2.00000
77 -7.0662 2.00000
78 -6.9577 2.00000
79 -6.9048 2.00000
80 -6.8805 2.00000
81 -6.8021 2.00000
82 -6.6547 2.00000
83 -6.5208 2.00000
84 -6.4540 2.00000
85 -6.1024 2.00000
86 -5.8955 2.00001
87 -5.8653 2.00004
88 -5.6310 2.01107
89 -5.4311 2.06614
90 -5.4074 2.04831
91 -5.3769 1.99841
92 -5.3377 1.87602
93 -0.8640 -0.00000
94 -0.7252 -0.00000
95 -0.4965 -0.00000
96 -0.3229 -0.00000
97 -0.2747 -0.00000
98 -0.1545 -0.00000
99 -0.1216 -0.00000
100 -0.0039 -0.00000
101 0.0895 -0.00000
102 0.1713 0.00000
103 0.2343 0.00000
104 0.3030 0.00000
105 0.3681 0.00000
106 0.4035 0.00000
107 0.4727 0.00000
108 0.5018 0.00000
109 0.5224 0.00000
110 0.5651 0.00000
111 0.6004 0.00000
112 0.6695 0.00000
113 0.6883 0.00000
114 0.7112 0.00000
115 0.7601 0.00000
116 0.7881 0.00000
117 0.7954 0.00000
118 0.8247 0.00000
119 0.8368 0.00000
120 0.8907 0.00000
121 0.8982 0.00000
122 0.9170 0.00000
123 0.9751 0.00000
124 1.0089 0.00000
125 1.0363 0.00000
126 1.0657 0.00000
127 1.0871 0.00000
128 1.0952 0.00000
129 1.1254 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
10.174 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.529 17.989 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.311 0.001 -0.003 8.435 -0.003 0.005
0.003 0.004 0.001 -4.308 0.001 -0.003 8.431 -0.002
-0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.002 8.423
-0.004 -0.005 8.435 -0.003 0.005 -18.641 0.005 -0.010
-0.010 -0.013 -0.003 8.431 -0.002 0.005 -18.632 0.003
0.004 0.005 0.005 -0.002 8.423 -0.010 0.003 -18.618
total augmentation occupancy for first ion, spin component: 1
7.277 -3.087 0.095 0.195 -0.034 0.014 0.030 -0.006
-3.087 1.337 -0.072 -0.154 0.035 -0.008 -0.017 0.003
0.095 -0.072 1.590 -0.001 -0.006 0.138 -0.003 0.005
0.195 -0.154 -0.001 1.588 0.003 -0.003 0.132 -0.002
-0.034 0.035 -0.006 0.003 1.611 0.005 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001
0.030 -0.017 -0.003 0.132 -0.002 -0.000 0.011 -0.000
-0.006 0.003 0.005 -0.002 0.125 0.001 -0.000 0.010
------------------------ 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 4593.37132 4694.00044 5978.01929 614.41406 -519.84049 1126.00687
Hartree 6568.59662 6818.47342 8239.53271 572.68174 -450.39689 1115.10820
E(xc) -722.76793 -723.35213 -723.31211 0.02484 -0.39358 -0.22083
Local -13146.09128-13505.35908-16192.31642 -1190.94260 949.98591 -2246.05159
n-local -62.82551 -59.87105 -59.28335 -2.09178 2.09095 -1.88405
augment 10.57251 10.19429 9.67018 -0.11559 1.28531 -0.03299
Kinetic 2740.96694 2738.18122 2719.65082 10.93629 17.39587 9.31112
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4145905 -14.9701422 -15.2761425 4.9069562 0.1270833 2.2367357
in kB -0.9639038 -2.6649803 -2.7194544 0.8735349 0.0226233 0.3981830
external PRESSURE = -2.1161128 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
-----------------------------------------------------------------------------------------------
0.108E+03 -.312E+02 -.107E+03 -.107E+03 0.299E+02 0.104E+03 -.120E+01 0.132E+01 0.322E+01 0.698E-04 0.145E-04 0.132E-03
0.653E+02 0.185E+03 0.277E+02 -.650E+02 -.182E+03 -.274E+02 -.361E+00 -.305E+01 -.338E+00 0.919E-04 -.407E-04 0.481E-05
0.160E+03 0.112E+03 0.257E+02 -.158E+03 -.110E+03 -.255E+02 -.172E+01 -.262E+01 -.254E+00 -.180E-04 -.964E-06 -.349E-05
-.166E+03 -.343E+02 -.939E+02 0.165E+03 0.352E+02 0.916E+02 0.142E+01 -.692E+00 0.264E+01 -.509E-04 -.248E-04 0.418E-04
0.675E+02 -.738E+02 -.135E+03 -.648E+02 0.756E+02 0.135E+03 -.393E+01 -.314E+01 -.857E+00 -.156E-03 0.622E-04 0.312E-04
0.520E+02 -.151E+03 -.599E+02 -.501E+02 0.149E+03 0.587E+02 -.185E+01 0.169E+01 0.113E+01 -.860E-04 -.935E-04 0.101E-03
0.938E+02 0.585E+02 0.153E+01 -.959E+02 -.600E+02 -.266E+01 0.209E+01 0.153E+01 0.119E+01 0.270E-03 0.570E-04 0.219E-03
0.124E+03 0.236E+02 -.191E+02 -.124E+03 -.264E+02 0.211E+02 0.485E-01 0.278E+01 -.193E+01 -.250E-04 0.285E-04 0.769E-04
0.269E+00 -.159E+03 0.130E+02 0.281E+00 0.160E+03 -.156E+02 -.132E+01 -.164E+01 0.263E+01 0.128E-03 0.204E-03 -.235E-03
-.663E+02 0.101E+03 0.838E+02 0.663E+02 -.101E+03 -.830E+02 0.376E+00 0.185E+01 0.138E+00 0.101E-03 0.523E-03 -.176E-03
0.212E+02 0.164E+03 -.904E+02 -.216E+02 -.166E+03 0.909E+02 0.178E+00 0.172E+01 -.657E+00 0.303E-05 -.495E-05 -.183E-04
-.807E+02 -.523E+02 -.383E+02 0.795E+02 0.568E+02 0.413E+02 0.455E+00 -.482E+01 -.365E+01 -.126E-03 0.555E-04 -.299E-04
-.405E+02 -.955E+02 -.505E+02 0.398E+02 0.952E+02 0.529E+02 0.804E+00 0.244E+00 -.242E+01 -.490E-04 -.117E-03 -.494E-05
-.211E+03 0.110E+03 0.545E+02 0.213E+03 -.111E+03 -.561E+02 -.257E+01 0.173E+01 0.122E+01 0.873E-04 0.102E-03 0.916E-04
0.438E+02 0.107E+03 0.925E+02 -.457E+02 -.108E+03 -.941E+02 0.175E+01 0.154E+00 0.122E+01 -.396E-03 0.421E-03 0.150E-03
0.627E+02 0.119E+03 -.100E+03 -.642E+02 -.119E+03 0.103E+03 0.136E+01 -.323E+00 -.300E+01 0.197E-03 0.104E-03 0.344E-03
-.704E+02 -.593E+02 0.268E+03 0.106E+03 0.554E+02 -.279E+03 -.358E+02 0.382E+01 0.106E+02 0.229E-03 0.903E-05 -.356E-04
0.100E+03 -.630E+02 -.116E+03 -.108E+03 0.612E+02 0.134E+03 0.703E+01 0.195E+01 -.183E+02 0.190E-03 0.184E-03 0.411E-04
0.746E+02 -.116E+03 0.244E+03 -.405E+02 0.108E+03 -.242E+03 -.342E+02 0.775E+01 -.195E+01 -.530E-05 -.448E-04 -.176E-03
0.245E+03 -.228E+03 -.534E+02 -.229E+03 0.262E+03 0.453E+02 -.159E+02 -.332E+02 0.809E+01 -.380E-04 -.991E-04 0.158E-03
-.171E+01 0.458E+01 0.277E+03 -.203E+02 -.314E+02 -.289E+03 0.223E+02 0.269E+02 0.116E+02 -.202E-03 -.494E-05 -.198E-03
-.233E+03 0.566E+02 -.587E+02 0.237E+03 -.561E+02 0.704E+02 -.315E+01 -.326E+00 -.115E+02 0.179E-06 0.181E-03 0.872E-04
-.871E+02 -.116E+03 0.258E+03 0.770E+02 0.823E+02 -.263E+03 0.102E+02 0.337E+02 0.535E+01 -.572E-04 -.102E-03 -.141E-03
-.312E+03 -.186E+03 -.188E+02 0.339E+03 0.173E+03 -.556E+01 -.270E+02 0.126E+02 0.243E+02 -.180E-03 -.152E-03 0.123E-03
0.474E+01 0.731E+02 -.312E+02 -.514E+01 -.739E+02 0.339E+02 0.227E+00 0.715E+00 -.303E+01 0.157E-03 0.359E-03 -.342E-03
0.101E+03 0.424E+02 -.211E+03 -.999E+02 -.581E+02 0.215E+03 -.785E+00 0.157E+02 -.415E+01 -.545E-04 0.184E-03 0.864E-04
-.150E+02 -.153E+03 0.127E+03 0.311E+01 0.155E+03 -.148E+03 0.164E+02 -.404E+01 0.208E+02 -.352E-03 0.425E-03 -.648E-03
-.514E+02 0.131E+03 0.357E+01 0.501E+02 -.131E+03 -.283E+01 0.142E+01 0.660E+00 -.278E+00 -.609E-04 0.260E-03 0.345E-03
-.824E+02 0.857E+02 -.214E+03 0.702E+02 -.909E+02 0.219E+03 0.125E+02 0.527E+01 -.467E+01 -.220E-04 0.615E-04 0.178E-03
-.767E+02 0.186E+03 0.104E+03 0.623E+02 -.188E+03 -.111E+03 0.143E+02 0.151E+01 0.644E+01 0.147E-03 0.148E-03 0.197E-03
0.460E+02 0.279E+02 -.722E+02 -.476E+02 -.306E+02 0.765E+02 0.160E+01 0.270E+01 -.422E+01 0.868E-06 -.155E-05 0.583E-04
0.111E+02 -.742E+02 -.427E+02 -.996E+01 0.790E+02 0.445E+02 -.118E+01 -.483E+01 -.177E+01 0.251E-04 0.157E-04 0.426E-04
0.468E+02 -.480E+02 0.780E+02 -.529E+02 0.515E+02 -.819E+02 0.607E+01 -.353E+01 0.392E+01 -.872E-05 0.253E-04 -.560E-04
0.287E+02 0.640E+02 -.496E+02 -.294E+02 -.663E+02 0.544E+02 0.732E+00 0.232E+01 -.482E+01 0.178E-04 -.162E-04 0.264E-04
-.338E+02 0.610E+02 0.341E+02 0.385E+02 -.629E+02 -.361E+02 -.465E+01 0.192E+01 0.196E+01 0.441E-04 -.186E-04 -.118E-04
0.514E+02 0.587E+02 0.415E+02 -.552E+02 -.604E+02 -.448E+02 0.387E+01 0.169E+01 0.328E+01 0.781E-05 -.244E-04 -.243E-04
0.733E+02 0.142E+02 0.470E+02 -.772E+02 -.136E+02 -.506E+02 0.389E+01 -.569E+00 0.366E+01 -.247E-04 0.617E-05 -.362E-04
0.583E+02 0.405E+02 -.475E+02 -.605E+02 -.422E+02 0.520E+02 0.227E+01 0.176E+01 -.450E+01 -.221E-04 -.516E-05 0.546E-04
0.476E+01 0.680E+02 0.277E+02 -.154E+01 -.719E+02 -.295E+02 -.323E+01 0.396E+01 0.173E+01 0.283E-04 -.328E-04 -.269E-04
0.667E+02 -.591E+02 0.936E+02 -.713E+02 0.629E+02 -.993E+02 0.464E+01 -.388E+01 0.566E+01 -.246E-04 0.184E-04 -.750E-04
0.115E+03 0.696E+00 -.448E+02 -.122E+03 -.261E+01 0.481E+02 0.737E+01 0.190E+01 -.333E+01 0.436E-07 -.495E-06 0.310E-04
-.162E+01 -.346E+02 0.523E+02 0.235E+01 0.355E+02 -.554E+02 -.120E+01 -.907E+00 0.294E+01 0.111E-03 0.237E-04 0.475E-04
0.118E+02 -.633E+02 -.312E+02 -.118E+02 0.655E+02 0.330E+02 0.340E-01 -.236E+01 -.188E+01 0.496E-04 0.435E-05 -.426E-04
-.108E+02 0.292E+02 -.109E+02 0.124E+02 -.301E+02 0.122E+02 -.170E+01 0.137E+01 -.178E+01 -.261E-04 0.627E-04 -.362E-04
-.668E+01 0.292E+02 0.550E+02 0.695E+01 -.306E+02 -.582E+02 -.548E+00 0.112E+01 0.296E+01 -.569E-05 0.878E-04 0.419E-05
0.283E+02 0.610E+02 -.354E+01 -.302E+02 -.629E+02 0.253E+01 0.187E+01 0.202E+01 0.125E+01 -.253E-05 -.193E-04 -.170E-04
-.150E+02 0.428E+02 -.336E+02 0.174E+02 -.441E+02 0.347E+02 -.248E+01 0.138E+01 -.116E+01 0.115E-04 0.343E-05 -.779E-05
0.870E+02 -.202E+02 -.264E+02 -.938E+02 0.226E+02 0.251E+02 0.670E+01 -.236E+01 0.126E+01 -.418E-04 0.394E-04 0.463E-05
-.183E+02 -.445E+02 -.789E+02 0.218E+02 0.488E+02 0.835E+02 -.341E+01 -.433E+01 -.463E+01 0.164E-04 0.579E-04 0.231E-04
-.473E+02 -.227E+02 0.352E+02 0.482E+02 0.236E+02 -.354E+02 -.436E+01 -.253E+00 0.923E+00 -.230E-03 0.125E-04 0.310E-05
0.129E+02 -.646E+02 -.535E+02 -.136E+02 0.673E+02 0.584E+02 0.160E+01 -.285E+01 -.554E+01 0.442E-04 -.593E-04 -.221E-03
-.196E+02 -.121E+02 -.850E+02 0.187E+02 0.122E+02 0.899E+02 0.147E+01 0.110E+00 -.499E+01 -.253E-04 -.179E-05 0.371E-04
-.980E+02 0.143E+02 -.716E+01 0.103E+03 -.157E+02 0.659E+01 -.508E+01 0.166E+01 0.754E+00 -.655E-05 -.138E-04 -.236E-05
-.358E+02 -.575E+02 0.857E+02 0.386E+02 0.634E+02 -.894E+02 -.305E+01 -.611E+01 0.396E+01 -.345E-04 -.314E-04 -.226E-04
0.106E+02 -.132E+02 -.846E+02 -.106E+02 0.131E+02 0.891E+02 0.396E+00 0.249E+00 -.517E+01 -.268E-04 0.155E-04 0.149E-04
0.278E+02 0.318E+02 -.983E+01 -.296E+02 -.344E+02 0.939E+01 0.635E+00 0.414E+01 0.134E+01 -.421E-04 0.436E-04 0.309E-05
0.486E+02 -.540E+02 -.307E+01 -.514E+02 0.563E+02 0.164E+01 0.309E+01 -.331E+01 0.198E+01 -.443E-04 -.163E-04 -.138E-05
0.112E+02 -.823E+02 0.143E+02 -.113E+02 0.872E+02 -.164E+02 0.205E+00 -.490E+01 0.211E+01 -.181E-04 -.464E-05 0.602E-05
0.397E+01 -.369E+02 -.730E+02 -.375E+01 0.375E+02 0.783E+02 -.197E+00 -.598E+00 -.533E+01 -.131E-04 -.174E-04 0.871E-04
0.620E+02 -.160E+02 0.725E+00 -.666E+02 0.136E+02 -.184E+01 0.478E+01 0.227E+01 0.110E+01 -.629E-04 -.487E-04 0.693E-05
-.333E+02 -.889E+02 0.885E+02 0.351E+02 0.952E+02 -.937E+02 -.181E+01 -.628E+01 0.514E+01 -.146E-04 -.335E-04 -.347E-04
-.365E+02 -.892E+02 -.738E+02 0.367E+02 0.952E+02 0.799E+02 -.175E+00 -.584E+01 -.600E+01 -.173E-04 -.972E-05 0.521E-04
-.475E+02 0.150E+02 0.528E+02 0.481E+02 -.152E+02 -.555E+02 -.655E+00 0.116E+00 0.293E+01 0.387E-04 0.557E-04 -.257E-04
-.735E+02 0.271E+02 -.189E+02 0.760E+02 -.281E+02 0.206E+02 -.246E+01 0.806E+00 -.173E+01 0.229E-04 0.723E-05 0.383E-04
0.351E+02 0.469E+02 0.126E+01 -.377E+02 -.482E+02 -.281E+00 0.262E+01 0.133E+01 -.967E+00 -.108E-03 0.161E-04 0.328E-04
0.443E+01 0.231E+01 0.542E+02 -.495E+01 -.622E+00 -.566E+02 0.539E+00 -.177E+01 0.244E+01 -.645E-04 0.100E-03 -.264E-04
0.312E+02 -.196E+01 -.314E+02 -.336E+02 0.402E+01 0.316E+02 0.232E+01 -.205E+01 -.328E+00 0.529E-05 0.329E-04 0.403E-04
0.159E+02 0.594E+02 -.254E+02 -.169E+02 -.622E+02 0.258E+02 0.111E+01 0.282E+01 -.356E+00 0.112E-04 0.212E-04 0.329E-04
-.289E+02 -.566E+02 -.576E+02 0.300E+02 0.633E+02 0.594E+02 -.112E+01 -.685E+01 -.178E+01 -.266E-04 -.120E-03 -.248E-04
-.776E+02 0.577E+02 -.469E+02 0.831E+02 -.617E+02 0.485E+02 -.562E+01 0.407E+01 -.164E+01 -.114E-03 0.101E-03 -.376E-04
-.719E+02 0.116E+02 0.651E+02 0.772E+02 -.994E+01 -.699E+02 -.521E+01 -.162E+01 0.475E+01 0.200E-03 0.858E-04 -.140E-03
-.365E+02 0.842E+02 -.325E+02 0.385E+02 -.898E+02 0.370E+02 -.199E+01 0.545E+01 -.435E+01 0.758E-04 -.157E-03 0.174E-03
-----------------------------------------------------------------------------------------------
0.292E+02 -.498E+02 -.334E+02 0.107E-12 0.355E-12 0.590E-12 -.292E+02 0.498E+02 0.334E+02 -.501E-03 0.290E-02 0.351E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.68832 10.50917 5.08132 -0.070320 0.004138 -0.021037
8.25096 7.90151 4.35527 -0.007966 0.001515 -0.001334
4.34596 9.08541 3.60159 -0.003570 -0.018015 -0.007471
19.36525 12.86456 7.10980 0.388065 0.268833 0.255627
16.71157 11.73720 7.59170 -1.210352 -1.313531 -1.001864
17.62385 15.54216 7.10004 0.102012 -0.075077 -0.028645
8.29694 9.76556 4.45286 0.015112 0.047982 0.064092
5.29362 10.67886 3.86792 -0.019072 -0.020000 0.022454
11.01788 10.75456 5.57744 -0.770301 -0.300087 0.005209
13.47539 9.36009 5.32439 0.376348 1.704335 0.993294
11.45035 8.38847 7.48440 -0.196280 -0.356461 -0.192505
18.20905 11.60309 6.53240 -0.767901 -0.318502 -0.686161
19.09251 14.57189 6.42044 0.104688 -0.036622 -0.016195
18.85972 8.46061 6.34282 0.124066 -0.191285 -0.347265
16.89663 6.44581 5.28683 -0.142931 -0.010488 -0.348409
16.74740 7.36131 8.21976 -0.067945 -0.211845 -0.325247
8.67908 10.40890 2.97925 -0.003194 -0.001467 -0.039049
9.46357 10.20651 5.53316 -0.198043 0.081055 0.069568
6.02878 11.21243 2.45946 -0.055316 0.009336 -0.022330
4.23011 11.89051 4.28383 -0.076977 0.075608 0.005199
17.76648 11.73896 4.91698 0.263492 0.152903 0.378801
18.63437 10.02957 6.74405 0.392293 0.175319 0.127726
18.93746 14.32348 4.77036 0.075895 0.062183 0.056882
20.49814 15.43150 6.64581 -0.020646 0.188037 -0.117515
11.98091 9.42653 6.18426 -0.177935 -0.122859 -0.282022
10.59455 9.15753 8.77063 0.068116 -0.003504 -0.108663
13.56786 11.20342 5.03004 4.527053 -1.694840 0.186646
17.47744 7.43117 6.60201 0.127149 0.313265 0.463275
17.81786 7.73500 9.49473 0.323930 0.048758 0.274979
17.93145 5.18541 4.70408 -0.125054 0.156621 0.033661
6.34385 9.93704 5.95973 -0.011812 0.007486 0.000700
6.93407 11.52496 5.44166 -0.007818 -0.036154 -0.014803
7.92298 10.83276 2.52211 -0.003203 -0.005891 -0.003266
8.09343 7.43813 5.33956 -0.007978 -0.000292 0.036522
9.20087 7.51777 3.95440 0.014048 0.009240 -0.011728
7.44768 7.56475 3.68344 -0.016012 -0.028858 -0.022870
3.55009 9.21255 2.85206 -0.008076 -0.008429 -0.011387
3.87773 8.73522 4.53606 0.011791 0.015726 -0.017024
5.01266 8.28363 3.24983 -0.003729 0.000714 -0.005943
5.46432 11.65985 1.80826 0.024642 -0.010192 0.017469
3.37798 11.63953 4.67062 0.002608 -0.010484 -0.000293
11.49748 11.14276 4.23303 -0.472210 -0.003163 -0.116614
11.03082 11.92696 6.51627 0.065548 -0.094883 -0.053413
14.43253 8.61445 6.27244 -0.187328 0.447733 -0.502938
13.69589 8.82235 3.96994 -0.277183 -0.284760 -0.306190
10.51175 7.38286 6.88262 0.053772 0.020695 0.243284
12.66959 7.72520 8.04907 -0.097696 0.081178 -0.045129
9.65554 9.50204 8.58730 -0.071498 0.003705 0.003502
11.07740 9.78080 9.41273 0.048949 0.004495 0.033786
14.71925 11.27275 4.83199 -3.402446 0.632544 0.711142
13.32855 11.65531 5.94942 0.929528 -0.131822 -0.670735
19.06343 12.84472 8.17857 0.631156 0.184144 -0.094950
20.40312 12.53988 6.95820 0.211450 0.298790 0.185799
18.15934 12.50948 4.44392 -0.190655 -0.170034 0.312486
16.64948 11.69188 8.70477 0.344324 0.143608 -0.707060
16.53159 10.64389 7.19313 -1.217992 1.557371 0.897969
15.99569 12.49209 7.14300 0.327396 -0.938819 0.548263
17.59671 16.55304 6.65817 0.048809 -0.063615 0.003961
17.68040 15.66132 8.19378 0.026678 -0.016621 -0.005877
16.65560 15.06859 6.87319 0.095600 -0.064138 -0.018460
19.14980 15.07165 4.19103 -0.007732 0.034322 -0.042827
20.49015 16.10018 7.34410 0.054453 0.145876 0.066489
19.18521 8.36993 4.87383 -0.011342 -0.060546 0.184641
20.03266 8.05719 7.16253 0.041541 -0.169238 0.009260
15.63910 5.80819 5.77545 0.025285 -0.000783 0.008883
16.64441 7.31116 4.09068 0.016351 -0.079102 0.084118
15.64753 8.35498 8.36607 -0.025560 0.017300 -0.073902
16.22110 5.96840 8.38161 0.050311 0.088151 -0.007743
17.98668 8.70925 9.73763 -0.000909 -0.089935 0.014322
18.62796 7.15811 9.71840 -0.092720 0.082318 -0.043417
18.67250 5.41650 4.04950 0.069085 0.018441 -0.067024
18.21998 4.43281 5.31941 0.046157 -0.141384 0.089294
-----------------------------------------------------------------------------------
total drift: 0.000978 0.020758 -0.031692
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.2641462989 eV
energy without entropy= -381.3186222040 energy(sigma->0) = -381.28230493
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.495 0.013 2.180
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.675 1.514 0.014 2.203
5 0.666 1.470 0.015 2.151
6 0.670 1.498 0.017 2.185
7 0.668 0.964 0.336 1.968
8 0.673 0.961 0.319 1.953
9 0.683 0.965 0.271 1.918
10 0.685 0.948 0.208 1.840
11 0.678 0.979 0.236 1.893
12 0.669 0.979 0.354 2.002
13 0.671 0.955 0.317 1.943
14 0.672 0.963 0.277 1.912
15 0.678 0.981 0.238 1.898
16 0.680 0.980 0.237 1.897
17 1.244 2.950 0.010 4.204
18 1.237 2.973 0.005 4.215
19 1.242 2.952 0.010 4.204
20 1.245 2.946 0.010 4.201
21 1.244 2.935 0.010 4.189
22 1.233 2.988 0.004 4.225
23 1.243 2.951 0.010 4.203
24 1.246 2.946 0.011 4.203
25 0.974 2.208 0.006 3.188
26 0.964 2.233 0.014 3.211
27 1.000 2.065 0.013 3.078
28 0.975 2.190 0.006 3.171
29 0.960 2.246 0.014 3.220
30 0.965 2.233 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 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 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
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 0.151 0.001 0.000 0.152
44 0.146 0.001 0.000 0.146
45 0.152 0.001 0.000 0.153
46 0.151 0.001 0.000 0.152
47 0.150 0.001 0.000 0.151
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.131 0.002 0.000 0.133
51 0.155 0.004 0.000 0.158
52 0.158 0.002 0.000 0.160
53 0.159 0.002 0.000 0.161
54 0.147 0.006 0.000 0.153
55 0.157 0.002 0.000 0.159
56 0.148 0.002 0.000 0.150
57 0.155 0.002 0.000 0.157
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 0.161
62 0.156 0.006 0.000 0.162
63 0.151 0.001 0.000 0.151
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.151 0.001 0.000 0.152
69 0.160 0.004 0.000 0.165
70 0.160 0.004 0.000 0.165
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.167
--------------------------------------------------
tot 33.08 55.58 3.03 91.69
total amount of memory used by VASP MPI-rank0 563020. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7988. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 703.093
User time (sec): 620.135
System time (sec): 82.958
Elapsed time (sec): 704.837
Maximum memory used (kb): 1306060.
Average memory used (kb): N/A
Minor page faults: 424116
Major page faults: 0
Voluntary context switches: 14263