iterations/neb0_image03_iter50_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 08:35:01
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 0.208 0.528 0.314- 31 1.10 32 1.11 8 1.86 7 1.89
2 0.260 0.398 0.266- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.498- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.557 0.580 0.502- 57 1.10 56 1.10 55 1.10 12 1.86
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.262 0.491 0.272- 18 1.65 17 1.66 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.349- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.475 0.348- 45 1.49 44 1.49 27 1.73 25 1.74
11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.650 0.725 0.453- 24 1.67 23 1.67 4 1.86 6 1.88
14 0.643 0.421 0.448- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.72 28 1.74
16 0.573 0.365 0.571- 67 1.49 68 1.49 29 1.76 28 1.77
17 0.274 0.523 0.173- 33 0.98 7 1.66
18 0.302 0.512 0.343- 7 1.65 9 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.261- 41 0.97 8 1.67
21 0.610 0.583 0.342- 54 0.98 12 1.65
22 0.634 0.500 0.475- 14 1.64 12 1.65
23 0.647 0.713 0.343- 61 0.97 13 1.67
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73
27 0.463 0.556 0.352- 50 1.02 51 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.74 16 1.77
29 0.609 0.385 0.659- 70 0.99 69 0.99 16 1.76
30 0.613 0.257 0.338- 71 1.02 72 1.03 15 1.72
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.338- 1 1.11
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.374 0.332- 2 1.10
35 0.291 0.379 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.585 0.286- 20 0.97
42 0.370 0.561 0.259- 9 1.49
43 0.352 0.599 0.410- 9 1.49
44 0.466 0.424 0.401- 10 1.49
45 0.444 0.457 0.251- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.570 0.309- 27 1.02
51 0.468 0.578 0.412- 27 1.02
52 0.649 0.639 0.571- 4 1.10
53 0.687 0.620 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.557 0.571 0.575- 5 1.10
56 0.536 0.542 0.471- 5 1.10
57 0.542 0.629 0.490- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.781 0.571- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.536 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.414 0.579- 16 1.49
68 0.556 0.296 0.584- 16 1.49
69 0.615 0.433 0.673- 29 0.99
70 0.635 0.356 0.672- 29 0.99
71 0.638 0.268 0.294- 30 1.02
72 0.622 0.219 0.380- 30 1.03
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)
0.207971670 0.528195890 0.313889490
0.259592240 0.397631030 0.265904530
0.129535830 0.457114720 0.215331890
0.653060430 0.638182200 0.498377540
0.556987500 0.579987870 0.502469580
0.602523620 0.774889020 0.498043940
0.261794990 0.490841370 0.272283300
0.161279750 0.536628330 0.233173080
0.353281290 0.540676640 0.348804370
0.441905230 0.475414090 0.347619190
0.367592320 0.423216710 0.472960140
0.613488690 0.574261130 0.451459800
0.650279140 0.724501370 0.453269820
0.643382080 0.421440590 0.447652910
0.578421980 0.319997810 0.376961910
0.572697070 0.365307550 0.570995790
0.273995640 0.522612470 0.173332330
0.301805170 0.511572370 0.342619640
0.185658970 0.562656980 0.138824500
0.126069600 0.597647650 0.261074930
0.609559100 0.582604800 0.342119940
0.633502000 0.499502460 0.474981630
0.646768020 0.713289850 0.342998840
0.697841980 0.766409150 0.469377320
0.387862120 0.477661060 0.390214460
0.338186240 0.460729160 0.558430430
0.462733600 0.555858980 0.351904310
0.597902390 0.368975510 0.464729780
0.609268910 0.384908320 0.658861710
0.612618490 0.257331910 0.338354880
0.196286100 0.499790240 0.372558760
0.215873000 0.579099100 0.337776950
0.248870460 0.544283590 0.143466570
0.254315600 0.374460470 0.331534200
0.291261600 0.378585300 0.239062290
0.232809130 0.381010650 0.220906680
0.103064390 0.463590150 0.165216030
0.113842890 0.439645320 0.277494260
0.151708790 0.416982290 0.191829900
0.167000100 0.585802660 0.095976270
0.097596510 0.585027750 0.286386500
0.369786290 0.560906820 0.259375440
0.351980550 0.599265770 0.410102730
0.466308710 0.423830980 0.400578430
0.443957410 0.457104140 0.251324440
0.336143970 0.374029300 0.432425100
0.407092040 0.388876470 0.511934870
0.306659240 0.477312490 0.546926090
0.354129280 0.491771630 0.602107250
0.487140070 0.569615940 0.308519020
0.467618600 0.578197360 0.412089420
0.648620860 0.639357880 0.571370740
0.687193990 0.619810320 0.485889280
0.622660430 0.624137310 0.319033520
0.556881230 0.571105800 0.574987710
0.535928120 0.541550080 0.471068790
0.541790850 0.629152240 0.489892100
0.601665580 0.825409660 0.468730660
0.604623090 0.780524280 0.571034280
0.570404640 0.750782120 0.483223730
0.653935490 0.750960910 0.304707560
0.697973110 0.801248700 0.514140670
0.654668730 0.416243600 0.350462540
0.682549780 0.400983740 0.502203370
0.536421860 0.288368150 0.409856160
0.570045480 0.363006450 0.297344580
0.535607020 0.414404420 0.578861590
0.556245830 0.295654170 0.583677390
0.614514910 0.432689610 0.673219620
0.635049980 0.355789400 0.671755060
0.637500700 0.268237100 0.294189810
0.622385480 0.218651470 0.379545710
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)
0.20797167 0.52819589 0.31388949
0.25959224 0.39763103 0.26590453
0.12953583 0.45711472 0.21533189
0.65306043 0.63818220 0.49837754
0.55698750 0.57998787 0.50246958
0.60252362 0.77488902 0.49804394
0.26179499 0.49084137 0.27228330
0.16127975 0.53662833 0.23317308
0.35328129 0.54067664 0.34880437
0.44190523 0.47541409 0.34761919
0.36759232 0.42321671 0.47296014
0.61348869 0.57426113 0.45145980
0.65027914 0.72450137 0.45326982
0.64338208 0.42144059 0.44765291
0.57842198 0.31999781 0.37696191
0.57269707 0.36530755 0.57099579
0.27399564 0.52261247 0.17333233
0.30180517 0.51157237 0.34261964
0.18565897 0.56265698 0.13882450
0.12606960 0.59764765 0.26107493
0.60955910 0.58260480 0.34211994
0.63350200 0.49950246 0.47498163
0.64676802 0.71328985 0.34299884
0.69784198 0.76640915 0.46937732
0.38786212 0.47766106 0.39021446
0.33818624 0.46072916 0.55843043
0.46273360 0.55585898 0.35190431
0.59790239 0.36897551 0.46472978
0.60926891 0.38490832 0.65886171
0.61261849 0.25733191 0.33835488
0.19628610 0.49979024 0.37255876
0.21587300 0.57909910 0.33777695
0.24887046 0.54428359 0.14346657
0.25431560 0.37446047 0.33153420
0.29126160 0.37858530 0.23906229
0.23280913 0.38101065 0.22090668
0.10306439 0.46359015 0.16521603
0.11384289 0.43964532 0.27749426
0.15170879 0.41698229 0.19182990
0.16700010 0.58580266 0.09597627
0.09759651 0.58502775 0.28638650
0.36978629 0.56090682 0.25937544
0.35198055 0.59926577 0.41010273
0.46630871 0.42383098 0.40057843
0.44395741 0.45710414 0.25132444
0.33614397 0.37402930 0.43242510
0.40709204 0.38887647 0.51193487
0.30665924 0.47731249 0.54692609
0.35412928 0.49177163 0.60210725
0.48714007 0.56961594 0.30851902
0.46761860 0.57819736 0.41208942
0.64862086 0.63935788 0.57137074
0.68719399 0.61981032 0.48588928
0.62266043 0.62413731 0.31903352
0.55688123 0.57110580 0.57498771
0.53592812 0.54155008 0.47106879
0.54179085 0.62915224 0.48989210
0.60166558 0.82540966 0.46873066
0.60462309 0.78052428 0.57103428
0.57040464 0.75078212 0.48322373
0.65393549 0.75096091 0.30470756
0.69797311 0.80124870 0.51414067
0.65466873 0.41624360 0.35046254
0.68254978 0.40098374 0.50220337
0.53642186 0.28836815 0.40985616
0.57004548 0.36300645 0.29734458
0.53560702 0.41440442 0.57886159
0.55624583 0.29565417 0.58367739
0.61451491 0.43268961 0.67321962
0.63504998 0.35578940 0.67175506
0.63750070 0.26823710 0.29418981
0.62238548 0.21865147 0.37954571
position of ions in cartesian coordinates (Angst):
6.23915010 10.56391780 4.70834235
7.78776720 7.95262060 3.98856795
3.88607490 9.14229440 3.22997835
19.59181290 12.76364400 7.47566310
16.70962500 11.59975740 7.53704370
18.07570860 15.49778040 7.47065910
7.85384970 9.81682740 4.08424950
4.83839250 10.73256660 3.49759620
10.59843870 10.81353280 5.23206555
13.25715690 9.50828180 5.21428785
11.02776960 8.46433420 7.09440210
18.40466070 11.48522260 6.77189700
19.50837420 14.49002740 6.79904730
19.30146240 8.42881180 6.71479365
17.35265940 6.39995620 5.65442865
17.18091210 7.30615100 8.56493685
8.21986920 10.45224940 2.59998495
9.05415510 10.23144740 5.13929460
5.56976910 11.25313960 2.08236750
3.78208800 11.95295300 3.91612395
18.28677300 11.65209600 5.13179910
19.00506000 9.99004920 7.12472445
19.40304060 14.26579700 5.14498260
20.93525940 15.32818300 7.04065980
11.63586360 9.55322120 5.85321690
10.14558720 9.21458320 8.37645645
13.88200800 11.11717960 5.27856465
17.93707170 7.37951020 6.97094670
18.27806730 7.69816640 9.88292565
18.37855470 5.14663820 5.07532320
5.88858300 9.99580480 5.58838140
6.47619000 11.58198200 5.06665425
7.46611380 10.88567180 2.15199855
7.62946800 7.48920940 4.97301300
8.73784800 7.57170600 3.58593435
6.98427390 7.62021300 3.31360020
3.09193170 9.27180300 2.47824045
3.41528670 8.79290640 4.16241390
4.55126370 8.33964580 2.87744850
5.01000300 11.71605320 1.43964405
2.92789530 11.70055500 4.29579750
11.09358870 11.21813640 3.89063160
10.55941650 11.98531540 6.15154095
13.98926130 8.47661960 6.00867645
13.31872230 9.14208280 3.76986660
10.08431910 7.48058600 6.48637650
12.21276120 7.77752940 7.67902305
9.19977720 9.54624980 8.20389135
10.62387840 9.83543260 9.03160875
14.61420210 11.39231880 4.62778530
14.02855800 11.56394720 6.18134130
19.45862580 12.78715760 8.57056110
20.61581970 12.39620640 7.28833920
18.67981290 12.48274620 4.78550280
16.70643690 11.42211600 8.62481565
16.07784360 10.83100160 7.06603185
16.25372550 12.58304480 7.34838150
18.04996740 16.50819320 7.03095990
18.13869270 15.61048560 8.56551420
17.11213920 15.01564240 7.24835595
19.61806470 15.01921820 4.57061340
20.93919330 16.02497400 7.71211005
19.64006190 8.32487200 5.25693810
20.47649340 8.01967480 7.53305055
16.09265580 5.76736300 6.14784240
17.10136440 7.26012900 4.46016870
16.06821060 8.28808840 8.68292385
16.68737490 5.91308340 8.75516085
18.43544730 8.65379220 10.09829430
19.05149940 7.11578800 10.07632590
19.12502100 5.36474200 4.41284715
18.67156440 4.37302940 5.69318565
--------------------------------------------------------------------------------------------------------
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 1423 (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) : 0.1449279E+04 (-0.4419794E+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 = 14181.58503241
-Hartree energ DENC = -19698.99098054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85115573
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00120132
eigenvalues EBANDS = -1103.01537532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.27858314 eV
energy without entropy = 1449.27978446 energy(sigma->0) = 1449.27898358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224644E+04 (-0.1148699E+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 = 14181.58503241
-Hartree energ DENC = -19698.99098054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85115573
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04579202
eigenvalues EBANDS = -2327.70647912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.63447267 eV
energy without entropy = 224.58868066 energy(sigma->0) = 224.61920867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871706E+03 (-0.5837941E+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 = 14181.58503241
-Hartree energ DENC = -19698.99098054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85115573
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02722685
eigenvalues EBANDS = -2914.85851805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.53613142 eV
energy without entropy = -362.56335827 energy(sigma->0) = -362.54520704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7089585E+02 (-0.7066519E+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 = 14181.58503241
-Hartree energ DENC = -19698.99098054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85115573
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04026362
eigenvalues EBANDS = -2985.76740005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.43197666 eV
energy without entropy = -433.47224028 energy(sigma->0) = -433.44539786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1592719E+01 (-0.1590069E+01)
number of electron 184.0000031 magnetization
augmentation part 8.2916910 magnetization
Broyden mixing:
rms(total) = 0.42631E+01 rms(broyden)= 0.42607E+01
rms(prec ) = 0.44233E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -19698.99098054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85115573
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04045595
eigenvalues EBANDS = -2987.36031102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.02469529 eV
energy without entropy = -435.06515124 energy(sigma->0) = -435.03818060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4602011E+02 (-0.1481315E+02)
number of electron 184.0000030 magnetization
augmentation part 6.3941652 magnetization
Broyden mixing:
rms(total) = 0.20811E+01 rms(broyden)= 0.20804E+01
rms(prec ) = 0.21197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
1.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20127.65942333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.18426150
PAW double counting = 10119.82089549 -9974.33336174
entropy T*S EENTRO = 0.05592294
eigenvalues EBANDS = -2532.89961877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.00458590 eV
energy without entropy = -389.06050884 energy(sigma->0) = -389.02322688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3458392E+01 (-0.1371624E+01)
number of electron 184.0000028 magnetization
augmentation part 6.1035515 magnetization
Broyden mixing:
rms(total) = 0.10430E+01 rms(broyden)= 0.10427E+01
rms(prec ) = 0.10685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2838
1.2838 1.2838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20270.40719536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.38367903
PAW double counting = 15005.41924092 -14860.65403202
entropy T*S EENTRO = 0.03947508
eigenvalues EBANDS = -2394.15409934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.54619369 eV
energy without entropy = -385.58566877 energy(sigma->0) = -385.55935205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1451658E+01 (-0.2744549E+00)
number of electron 184.0000028 magnetization
augmentation part 6.1974797 magnetization
Broyden mixing:
rms(total) = 0.44286E+00 rms(broyden)= 0.44278E+00
rms(prec ) = 0.46222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4498
2.2219 1.0638 1.0638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20343.36605859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.36251380
PAW double counting = 17211.27426794 -17066.72120011
entropy T*S EENTRO = 0.03775769
eigenvalues EBANDS = -2323.50855397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.09453523 eV
energy without entropy = -384.13229292 energy(sigma->0) = -384.10712112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5665353E+00 (-0.9591097E-01)
number of electron 184.0000029 magnetization
augmentation part 6.1740919 magnetization
Broyden mixing:
rms(total) = 0.14218E+00 rms(broyden)= 0.14203E+00
rms(prec ) = 0.16255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3186
2.2659 1.1317 0.9384 0.9384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20423.55686659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.39532278
PAW double counting = 18852.31125914 -18708.05438324
entropy T*S EENTRO = 0.03798434
eigenvalues EBANDS = -2246.48805433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52799990 eV
energy without entropy = -383.56598424 energy(sigma->0) = -383.54066135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6138540E-01 (-0.7166162E-01)
number of electron 184.0000028 magnetization
augmentation part 6.1648235 magnetization
Broyden mixing:
rms(total) = 0.86372E-01 rms(broyden)= 0.86224E-01
rms(prec ) = 0.10271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2184
2.2893 1.1918 0.8675 0.8716 0.8716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20443.38845975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96363843
PAW double counting = 18959.03541096 -18814.75659674
entropy T*S EENTRO = 0.03207334
eigenvalues EBANDS = -2227.17941874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46661450 eV
energy without entropy = -383.49868784 energy(sigma->0) = -383.47730561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3600253E-01 (-0.4287733E-02)
number of electron 184.0000028 magnetization
augmentation part 6.1602002 magnetization
Broyden mixing:
rms(total) = 0.77655E-01 rms(broyden)= 0.77598E-01
rms(prec ) = 0.93983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
2.2798 1.2309 0.9159 0.9159 1.0533 1.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20455.62888195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25580683
PAW double counting = 18992.91163351 -18848.60414771
entropy T*S EENTRO = 0.04966154
eigenvalues EBANDS = -2215.24142220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43061196 eV
energy without entropy = -383.48027351 energy(sigma->0) = -383.44716581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1440803E-02 (-0.8563316E-02)
number of electron 184.0000028 magnetization
augmentation part 6.1557435 magnetization
Broyden mixing:
rms(total) = 0.11102E+00 rms(broyden)= 0.11079E+00
rms(prec ) = 0.12548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
1.9999 1.9999 1.1389 1.1389 0.8646 0.6137 0.6137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20467.42431555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47410482
PAW double counting = 18985.95132725 -18841.60999583
entropy T*S EENTRO = 0.04623129
eigenvalues EBANDS = -2203.69614275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43205277 eV
energy without entropy = -383.47828406 energy(sigma->0) = -383.44746320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3327345E-01 (-0.1726915E-01)
number of electron 184.0000028 magnetization
augmentation part 6.1567313 magnetization
Broyden mixing:
rms(total) = 0.11362E+00 rms(broyden)= 0.11333E+00
rms(prec ) = 0.12733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0887
2.0975 2.0975 1.0790 1.0790 0.7646 0.7646 0.4138 0.4138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20481.65331380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67963136
PAW double counting = 18957.68036674 -18813.28710756
entropy T*S EENTRO = 0.05246351
eigenvalues EBANDS = -2189.69755757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39877932 eV
energy without entropy = -383.45124282 energy(sigma->0) = -383.41626715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1321624E-01 (-0.9879899E-02)
number of electron 184.0000028 magnetization
augmentation part 6.1562113 magnetization
Broyden mixing:
rms(total) = 0.46601E-01 rms(broyden)= 0.46276E-01
rms(prec ) = 0.57429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1479
2.5173 2.5173 1.0733 1.0733 0.8130 0.8130 0.6173 0.6173 0.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20484.75832322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73603910
PAW double counting = 18956.66507539 -18812.26722603
entropy T*S EENTRO = 0.04998670
eigenvalues EBANDS = -2186.63785302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38556308 eV
energy without entropy = -383.43554978 energy(sigma->0) = -383.40222531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2426595E-02 (-0.3102736E-02)
number of electron 184.0000027 magnetization
augmentation part 6.1535495 magnetization
Broyden mixing:
rms(total) = 0.49406E-01 rms(broyden)= 0.49146E-01
rms(prec ) = 0.58311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1197
2.6041 2.6041 1.1269 1.1269 1.0381 0.7118 0.7118 0.5113 0.5113 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20500.50223251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98130866
PAW double counting = 18937.76124563 -18793.32991849
entropy T*S EENTRO = 0.05230049
eigenvalues EBANDS = -2171.17257826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38313648 eV
energy without entropy = -383.43543698 energy(sigma->0) = -383.40056998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1319764E-02 (-0.1218630E-02)
number of electron 184.0000028 magnetization
augmentation part 6.1537950 magnetization
Broyden mixing:
rms(total) = 0.35034E-01 rms(broyden)= 0.34886E-01
rms(prec ) = 0.41335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1032
2.9252 2.5430 1.1415 1.1415 0.9247 0.9247 0.5946 0.5946 0.6714 0.4301
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20507.42032157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07764939
PAW double counting = 18936.68614614 -18792.24808815
entropy T*S EENTRO = 0.05022635
eigenvalues EBANDS = -2164.35680642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38445625 eV
energy without entropy = -383.43468260 energy(sigma->0) = -383.40119836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3616223E-02 (-0.4799262E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1519557 magnetization
Broyden mixing:
rms(total) = 0.24273E-01 rms(broyden)= 0.24187E-01
rms(prec ) = 0.29904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0845
3.1452 2.5037 1.2146 1.2146 0.8615 0.8615 0.8260 0.5725 0.5725 0.5007
0.5007 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20513.83544995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15060484
PAW double counting = 18928.69147773 -18784.24668181
entropy T*S EENTRO = 0.04867624
eigenvalues EBANDS = -2158.02343752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38807247 eV
energy without entropy = -383.43674871 energy(sigma->0) = -383.40429788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6045083E-02 (-0.2138077E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1518123 magnetization
Broyden mixing:
rms(total) = 0.13599E-01 rms(broyden)= 0.13579E-01
rms(prec ) = 0.18470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
3.6267 2.4659 1.5082 1.5082 1.0009 1.0009 0.8986 0.8986 0.5633 0.5633
0.4801 0.4801 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20519.10263609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19232193
PAW double counting = 18920.03539959 -18775.58634796
entropy T*S EENTRO = 0.04892393
eigenvalues EBANDS = -2152.80851696
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39411755 eV
energy without entropy = -383.44304148 energy(sigma->0) = -383.41042553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1285436E-01 (-0.3697751E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1518365 magnetization
Broyden mixing:
rms(total) = 0.14436E-01 rms(broyden)= 0.14362E-01
rms(prec ) = 0.16956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3092
5.0634 2.5802 2.1257 1.4762 1.0945 1.0945 0.9640 0.7984 0.7984 0.5550
0.5550 0.4917 0.4917 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20528.10789924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25030629
PAW double counting = 18909.22851102 -18764.77517301
entropy T*S EENTRO = 0.04998748
eigenvalues EBANDS = -2143.87944245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40697191 eV
energy without entropy = -383.45695939 energy(sigma->0) = -383.42363441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8973709E-02 (-0.2143119E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1518860 magnetization
Broyden mixing:
rms(total) = 0.14668E-01 rms(broyden)= 0.14655E-01
rms(prec ) = 0.16753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3422
5.6799 2.5843 2.3019 1.4117 1.1224 1.1224 0.9027 0.9027 0.8813 0.8813
0.5613 0.5613 0.4896 0.4896 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20534.14081657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27662795
PAW double counting = 18900.77609639 -18756.31977306
entropy T*S EENTRO = 0.05019325
eigenvalues EBANDS = -2137.88501160
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41594562 eV
energy without entropy = -383.46613887 energy(sigma->0) = -383.43267670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5676537E-02 (-0.1395311E-03)
number of electron 184.0000028 magnetization
augmentation part 6.1514525 magnetization
Broyden mixing:
rms(total) = 0.60048E-02 rms(broyden)= 0.59162E-02
rms(prec ) = 0.68971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3311
5.8734 2.6026 2.4757 1.2474 1.2474 1.0830 0.8751 0.8751 0.9288 0.9288
0.7968 0.5621 0.5621 0.4990 0.4990 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20535.69225869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27914204
PAW double counting = 18903.48008121 -18759.02416895
entropy T*S EENTRO = 0.04925807
eigenvalues EBANDS = -2136.34041384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42162216 eV
energy without entropy = -383.47088023 energy(sigma->0) = -383.43804151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3376999E-02 (-0.2281897E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1513040 magnetization
Broyden mixing:
rms(total) = 0.45850E-02 rms(broyden)= 0.45827E-02
rms(prec ) = 0.52706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
6.2975 2.8087 2.4096 1.4869 1.4869 1.1320 0.9499 0.9499 0.9689 0.9689
0.7799 0.7799 0.5621 0.5621 0.4922 0.4922 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20536.17587894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27711903
PAW double counting = 18907.74036845 -18763.28536911
entropy T*S EENTRO = 0.04944588
eigenvalues EBANDS = -2135.85742247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42499916 eV
energy without entropy = -383.47444503 energy(sigma->0) = -383.44148112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4220164E-02 (-0.2217348E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1513303 magnetization
Broyden mixing:
rms(total) = 0.30552E-02 rms(broyden)= 0.30539E-02
rms(prec ) = 0.35900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4548
6.8923 3.4420 2.3329 1.9971 1.5159 1.1531 1.0611 1.0611 0.8737 0.8737
0.9552 0.8375 0.8375 0.5618 0.5618 0.4943 0.4943 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20536.79546113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27040856
PAW double counting = 18911.00579993 -18766.55032414
entropy T*S EENTRO = 0.04939059
eigenvalues EBANDS = -2135.23577113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42921932 eV
energy without entropy = -383.47860991 energy(sigma->0) = -383.44568285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4151131E-02 (-0.2833081E-04)
number of electron 184.0000028 magnetization
augmentation part 6.1512915 magnetization
Broyden mixing:
rms(total) = 0.15656E-02 rms(broyden)= 0.15564E-02
rms(prec ) = 0.18373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4880
7.4778 3.7020 2.2219 2.2219 1.6156 1.2519 0.9388 0.9388 1.0312 1.0312
0.5618 0.5618 0.9275 0.9275 0.8170 0.8170 0.4942 0.4942 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20537.25570798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26221162
PAW double counting = 18914.86248302 -18770.40692498
entropy T*S EENTRO = 0.04942048
eigenvalues EBANDS = -2134.77159061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43337045 eV
energy without entropy = -383.48279093 energy(sigma->0) = -383.44984395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9409816E-03 (-0.3784689E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1512740 magnetization
Broyden mixing:
rms(total) = 0.12438E-02 rms(broyden)= 0.12396E-02
rms(prec ) = 0.14382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5064
7.7297 3.9635 2.3428 2.3428 1.3942 1.3942 1.1576 1.1576 0.9026 0.9026
0.5618 0.5618 0.9717 0.9717 0.8697 0.8697 0.8063 0.4941 0.4941 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20537.43149978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26104864
PAW double counting = 18914.35592945 -18769.90008837
entropy T*S EENTRO = 0.04938982
eigenvalues EBANDS = -2134.59582920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43431143 eV
energy without entropy = -383.48370125 energy(sigma->0) = -383.45077471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6916312E-03 (-0.3160253E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1512069 magnetization
Broyden mixing:
rms(total) = 0.13599E-02 rms(broyden)= 0.13561E-02
rms(prec ) = 0.15412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5591
7.8107 4.4457 2.4927 2.4927 1.7128 1.7128 1.0557 1.0557 0.9529 0.9529
1.1485 1.0625 1.0625 0.5618 0.5618 0.8074 0.8074 0.8152 0.4941 0.4941
0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20537.47593148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25945778
PAW double counting = 18913.51547052 -18769.05960935
entropy T*S EENTRO = 0.04932580
eigenvalues EBANDS = -2134.55045435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43500306 eV
energy without entropy = -383.48432886 energy(sigma->0) = -383.45144500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6296859E-03 (-0.2293872E-05)
number of electron 184.0000028 magnetization
augmentation part 6.1512177 magnetization
Broyden mixing:
rms(total) = 0.90437E-03 rms(broyden)= 0.90379E-03
rms(prec ) = 0.10048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5953
8.2528 4.9187 2.6402 2.6402 1.7896 1.7896 1.0921 1.0921 0.5618 0.5618
0.9162 0.9162 1.0482 1.0482 1.1124 0.9539 0.9539 0.7905 0.7905 0.4941
0.4941 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20537.52294590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25878885
PAW double counting = 18912.92584270 -18768.47003474
entropy T*S EENTRO = 0.04935780
eigenvalues EBANDS = -2134.50337946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43563275 eV
energy without entropy = -383.48499055 energy(sigma->0) = -383.45208535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2397546E-03 (-0.6975885E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1512141 magnetization
Broyden mixing:
rms(total) = 0.61088E-03 rms(broyden)= 0.61055E-03
rms(prec ) = 0.68967E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6282
8.4134 5.3235 2.8859 2.5436 1.9625 1.3596 1.3596 1.2899 1.2899 1.3280
0.9282 0.9282 0.5618 0.5618 0.9938 0.9938 0.9793 0.9793 0.7687 0.7687
0.4941 0.4941 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20537.55343199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25842723
PAW double counting = 18912.48362950 -18768.02777674
entropy T*S EENTRO = 0.04935535
eigenvalues EBANDS = -2134.47281386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43587250 eV
energy without entropy = -383.48522786 energy(sigma->0) = -383.45232429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1401637E-03 (-0.6562150E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1512244 magnetization
Broyden mixing:
rms(total) = 0.32076E-03 rms(broyden)= 0.31864E-03
rms(prec ) = 0.36915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6342
8.5522 5.5722 3.0251 2.4334 1.9468 1.9468 1.3642 1.3642 1.2766 0.9481
0.9481 0.5618 0.5618 0.9822 0.9822 1.0351 1.0351 1.0068 0.8631 0.7937
0.7937 0.4941 0.4941 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20537.57122745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25854281
PAW double counting = 18912.53631088 -18768.08046193
entropy T*S EENTRO = 0.04936796
eigenvalues EBANDS = -2134.45528295
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43601267 eV
energy without entropy = -383.48538063 energy(sigma->0) = -383.45246866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4434759E-04 (-0.2272421E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1512325 magnetization
Broyden mixing:
rms(total) = 0.17650E-03 rms(broyden)= 0.17547E-03
rms(prec ) = 0.19860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6320
8.5622 5.7038 3.0227 2.4949 2.0108 2.0108 1.4235 1.4235 1.1160 1.1160
1.1568 1.1568 0.9378 0.9378 0.5618 0.5618 1.0106 1.0106 0.8932 0.8932
0.7832 0.7832 0.4941 0.4941 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20537.58149134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25861623
PAW double counting = 18912.58741602 -18768.13159668
entropy T*S EENTRO = 0.04937988
eigenvalues EBANDS = -2134.44511914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43605702 eV
energy without entropy = -383.48543690 energy(sigma->0) = -383.45251698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2698522E-04 (-0.1095220E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1512304 magnetization
Broyden mixing:
rms(total) = 0.23134E-03 rms(broyden)= 0.23104E-03
rms(prec ) = 0.25525E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6704
8.6855 6.1206 3.3972 2.5359 2.1317 2.1317 1.5023 1.5023 1.3408 1.3408
1.0965 1.0965 0.9439 0.9439 0.5618 0.5618 1.0284 1.0284 0.9350 0.9350
0.8131 0.7850 0.7850 0.4941 0.4941 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20537.58584441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25862372
PAW double counting = 18912.60990214 -18768.15410234
entropy T*S EENTRO = 0.04938615
eigenvalues EBANDS = -2134.44078726
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43608400 eV
energy without entropy = -383.48547015 energy(sigma->0) = -383.45254605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3455644E-04 (-0.1193466E-06)
number of electron 184.0000028 magnetization
augmentation part 6.1512344 magnetization
Broyden mixing:
rms(total) = 0.29277E-03 rms(broyden)= 0.29251E-03
rms(prec ) = 0.32839E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6717
8.6849 6.3199 3.6400 2.4702 2.4702 1.8206 1.8206 1.3817 1.3817 1.3949
1.1316 1.1316 0.9342 0.9342 0.5618 0.5618 1.0607 1.0607 0.9447 0.9447
0.8453 0.8453 0.7825 0.7825 0.4941 0.4941 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20537.59317600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25862273
PAW double counting = 18912.63008976 -18768.17430005
entropy T*S EENTRO = 0.04939582
eigenvalues EBANDS = -2134.43348883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43611856 eV
energy without entropy = -383.48551438 energy(sigma->0) = -383.45258383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8604813E-05 (-0.4239688E-07)
number of electron 184.0000028 magnetization
augmentation part 6.1512344 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14181.58503241
-Hartree energ DENC = -20537.59545989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25865877
PAW double counting = 18912.69206761 -18768.23627197
entropy T*S EENTRO = 0.04938834
eigenvalues EBANDS = -2134.43124802
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43612716 eV
energy without entropy = -383.48551550 energy(sigma->0) = -383.45258994
--------------------------------------------------------------------------------------------------------
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 -57.5683 2 -57.4034 3 -57.9597 4 -57.6598 5 -57.5873
6 -58.0437 7 -93.0511 8 -93.5032 9 -93.0489 10 -92.7828
11 -92.7915 12 -93.1928 13 -93.5874 14 -93.1534 15 -92.7827
16 -92.9219 17 -79.3452 18 -79.7087 19 -80.4143 20 -80.2323
21 -79.5590 22 -79.8353 23 -80.5264 24 -80.2634 25 -71.9854
26 -72.2367 27 -72.2394 28 -71.9707 29 -72.1789 30 -72.3209
31 -41.6851 32 -41.5953 33 -43.4166 34 -41.2075 35 -41.1647
36 -41.2619 37 -41.7569 38 -41.7933 39 -41.7242 40 -44.7436
41 -44.6873 42 -39.7575 43 -39.7592 44 -39.7231 45 -39.7793
46 -39.7160 47 -39.8275 48 -42.9330 49 -42.9051 50 -42.9037
51 -42.9520 52 -41.7928 53 -41.7009 54 -43.5783 55 -41.3958
56 -41.3489 57 -41.4938 58 -41.8183 59 -41.8543 60 -41.8088
61 -44.8319 62 -44.7245 63 -39.8706 64 -39.8640 65 -39.8118
66 -39.7511 67 -39.8829 68 -39.9129 69 -43.1927 70 -43.2606
71 -42.9846 72 -42.8995
E-fermi : -5.2021 XC(G=0): -1.0347 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0685 2.00000
2 -24.9949 2.00000
3 -24.4963 2.00000
4 -24.4438 2.00000
5 -24.1928 2.00000
6 -24.0456 2.00000
7 -23.6853 2.00000
8 -23.5199 2.00000
9 -20.5386 2.00000
10 -20.5261 2.00000
11 -20.3697 2.00000
12 -20.3247 2.00000
13 -19.5976 2.00000
14 -19.5416 2.00000
15 -17.3128 2.00000
16 -17.2180 2.00000
17 -16.8292 2.00000
18 -16.6900 2.00000
19 -16.4256 2.00000
20 -16.2635 2.00000
21 -13.7345 2.00000
22 -13.5818 2.00000
23 -13.3895 2.00000
24 -13.2294 2.00000
25 -12.8114 2.00000
26 -12.7776 2.00000
27 -12.5512 2.00000
28 -12.4961 2.00000
29 -12.2923 2.00000
30 -12.1321 2.00000
31 -11.7337 2.00000
32 -11.6188 2.00000
33 -11.6082 2.00000
34 -11.3466 2.00000
35 -11.3367 2.00000
36 -11.2869 2.00000
37 -10.5617 2.00000
38 -10.5257 2.00000
39 -10.2644 2.00000
40 -10.1712 2.00000
41 -10.0225 2.00000
42 -9.9154 2.00000
43 -9.8573 2.00000
44 -9.7743 2.00000
45 -9.6689 2.00000
46 -9.6430 2.00000
47 -9.5451 2.00000
48 -9.5048 2.00000
49 -9.4495 2.00000
50 -9.3725 2.00000
51 -9.3048 2.00000
52 -9.1961 2.00000
53 -9.1408 2.00000
54 -9.0941 2.00000
55 -9.0719 2.00000
56 -8.9426 2.00000
57 -8.8083 2.00000
58 -8.7099 2.00000
59 -8.6495 2.00000
60 -8.6319 2.00000
61 -8.4846 2.00000
62 -8.4503 2.00000
63 -8.2435 2.00000
64 -8.1936 2.00000
65 -8.1138 2.00000
66 -8.0612 2.00000
67 -7.9531 2.00000
68 -7.9088 2.00000
69 -7.8730 2.00000
70 -7.7820 2.00000
71 -7.5732 2.00000
72 -7.4760 2.00000
73 -7.4491 2.00000
74 -7.3438 2.00000
75 -7.2280 2.00000
76 -7.1045 2.00000
77 -7.0780 2.00000
78 -7.0121 2.00000
79 -6.8964 2.00000
80 -6.8405 2.00000
81 -6.7942 2.00000
82 -6.7262 2.00000
83 -6.7055 2.00000
84 -6.5528 2.00000
85 -6.1178 2.00000
86 -6.0676 2.00000
87 -5.9381 2.00000
88 -5.8949 2.00001
89 -5.4157 2.06162
90 -5.3882 2.03265
91 -5.3697 1.99831
92 -5.3387 1.90741
93 -0.8376 -0.00000
94 -0.7548 -0.00000
95 -0.3813 -0.00000
96 -0.3348 -0.00000
97 -0.2030 -0.00000
98 -0.1145 -0.00000
99 -0.0440 -0.00000
100 -0.0273 -0.00000
101 0.1504 0.00000
102 0.2440 0.00000
103 0.2799 0.00000
104 0.3337 0.00000
105 0.3764 0.00000
106 0.4048 0.00000
107 0.5075 0.00000
108 0.5238 0.00000
109 0.5463 0.00000
110 0.6085 0.00000
111 0.6282 0.00000
112 0.6579 0.00000
113 0.6742 0.00000
114 0.7021 0.00000
115 0.7503 0.00000
116 0.7710 0.00000
117 0.8031 0.00000
118 0.8157 0.00000
119 0.8334 0.00000
120 0.8491 0.00000
121 0.9032 0.00000
122 0.9243 0.00000
123 0.9283 0.00000
124 1.0500 0.00000
125 1.0554 0.00000
126 1.0821 0.00000
127 1.0869 0.00000
128 1.1148 0.00000
129 1.1603 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
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.998 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.010
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.650 0.003
0.004 0.005 0.005 -0.002 8.433 -0.010 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.254 -3.074 0.103 0.199 -0.041 0.015 0.031 -0.007
-3.074 1.330 -0.078 -0.158 0.038 -0.008 -0.017 0.004
0.103 -0.078 1.590 0.000 -0.006 0.137 -0.003 0.005
0.199 -0.158 0.000 1.587 0.002 -0.003 0.131 -0.002
-0.041 0.038 -0.006 0.002 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -0.002 0.124 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 5002.84223 3847.96242 5330.76765 620.60432 -446.61380 1347.30050
Hartree 6992.20395 5969.65408 7575.73565 529.85634 -378.55788 1306.69422
E(xc) -723.88870 -724.14984 -723.96949 0.26481 -0.29670 -0.10429
Local -13986.22898-11804.48366-14875.53227 -1145.05529 804.40064 -2657.12724
n-local -66.05995 -62.86436 -64.87227 -0.39624 -0.09561 -1.76630
augment 10.99389 10.15037 10.11000 -0.26787 1.44297 -0.01858
Kinetic 2747.02409 2741.26576 2722.87409 -5.69119 20.06079 5.17920
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3507217 -9.7024942 -12.1238915 -0.6851115 0.3404142 0.1575224
in kB -1.8426324 -1.7272351 -2.1582916 -0.1219634 0.0606004 0.0280421
external PRESSURE = -1.9093864 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
-----------------------------------------------------------------------------------------------
0.956E+02 -.313E+02 -.107E+03 -.944E+02 0.299E+02 0.103E+03 -.115E+01 0.138E+01 0.332E+01 0.362E-03 -.987E-04 0.208E-03
0.556E+02 0.183E+03 0.258E+02 -.553E+02 -.180E+03 -.255E+02 -.312E+00 -.300E+01 -.331E+00 0.386E-03 0.168E-03 0.258E-03
0.152E+03 0.112E+03 0.251E+02 -.151E+03 -.109E+03 -.249E+02 -.172E+01 -.257E+01 -.246E+00 0.205E-03 0.446E-04 0.578E-04
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0.788E+02 -.571E+02 -.946E+02 -.759E+02 0.566E+02 0.936E+02 -.295E+01 0.403E+00 0.111E+01 -.885E-03 0.493E-03 -.317E-03
0.542E+02 -.149E+03 -.620E+02 -.520E+02 0.147E+03 0.608E+02 -.221E+01 0.168E+01 0.126E+01 -.266E-03 -.195E-04 0.565E-04
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0.115E+03 0.232E+02 -.207E+02 -.115E+03 -.260E+02 0.224E+02 0.118E+00 0.282E+01 -.174E+01 0.161E-03 -.446E-04 0.107E-03
-.246E+02 -.160E+03 0.246E+02 0.263E+02 0.163E+03 -.260E+02 -.182E+01 -.246E+01 0.129E+01 0.733E-03 -.695E-03 0.653E-03
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0.552E+02 0.989E+02 0.868E+02 -.569E+02 -.992E+02 -.885E+02 0.144E+01 0.336E+00 0.144E+01 -.930E-03 -.310E-03 -.990E-03
0.765E+02 0.109E+03 -.102E+03 -.781E+02 -.109E+03 0.104E+03 0.236E+01 0.541E+00 -.111E+01 -.216E-02 -.366E-03 -.963E-03
-.881E+02 -.579E+02 0.263E+03 0.124E+03 0.533E+02 -.274E+03 -.354E+02 0.458E+01 0.111E+02 0.533E-03 -.145E-03 0.368E-03
0.709E+02 -.572E+02 -.101E+03 -.775E+02 0.544E+02 0.119E+03 0.670E+01 0.278E+01 -.173E+02 0.140E-02 -.384E-03 0.925E-03
0.622E+02 -.112E+03 0.243E+03 -.283E+02 0.104E+03 -.241E+03 -.339E+02 0.876E+01 -.147E+01 0.332E-03 -.194E-03 0.272E-04
0.231E+03 -.229E+03 -.540E+02 -.214E+03 0.262E+03 0.462E+02 -.161E+02 -.334E+02 0.780E+01 0.318E-03 -.915E-04 0.232E-03
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-.998E+01 0.493E+02 -.883E+01 0.992E+01 -.508E+02 0.951E+01 0.643E-01 0.142E+01 -.638E+00 -.382E-04 0.433E-03 0.815E-03
0.945E+02 0.420E+02 -.202E+03 -.933E+02 -.576E+02 0.206E+03 -.104E+01 0.156E+02 -.351E+01 0.137E-03 -.295E-03 -.407E-03
0.864E+00 -.123E+03 0.699E+02 -.154E+02 0.124E+03 -.758E+02 0.146E+02 -.883E+00 0.591E+01 -.176E-02 -.147E-03 -.214E-03
-.368E+02 0.125E+03 -.105E+01 0.361E+02 -.126E+03 0.149E+01 0.738E+00 0.693E+00 -.404E-01 -.703E-03 0.150E-03 -.153E-02
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-.705E+02 0.183E+03 0.100E+03 0.567E+02 -.185E+03 -.106E+03 0.142E+02 0.107E+01 0.614E+01 -.254E-03 -.283E-03 -.481E-03
0.435E+02 0.275E+02 -.720E+02 -.451E+02 -.301E+02 0.762E+02 0.163E+01 0.267E+01 -.421E+01 0.872E-04 -.121E-04 0.713E-04
0.833E+01 -.739E+02 -.425E+02 -.719E+01 0.787E+02 0.442E+02 -.114E+01 -.485E+01 -.176E+01 0.899E-04 -.278E-04 0.634E-04
0.443E+02 -.490E+02 0.765E+02 -.505E+02 0.526E+02 -.804E+02 0.611E+01 -.363E+01 0.388E+01 0.712E-04 -.242E-04 0.209E-04
0.262E+02 0.632E+02 -.496E+02 -.270E+02 -.655E+02 0.544E+02 0.737E+00 0.232E+01 -.482E+01 0.108E-03 0.479E-04 0.826E-04
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0.564E+02 0.403E+02 -.475E+02 -.587E+02 -.421E+02 0.520E+02 0.229E+01 0.176E+01 -.450E+01 0.668E-04 0.275E-04 -.538E-06
0.286E+01 0.679E+02 0.276E+02 0.361E+00 -.718E+02 -.293E+02 -.322E+01 0.396E+01 0.174E+01 0.314E-04 0.421E-04 0.203E-04
0.644E+02 -.604E+02 0.928E+02 -.690E+02 0.645E+02 -.984E+02 0.462E+01 -.402E+01 0.562E+01 0.503E-04 -.262E-04 -.141E-04
0.113E+03 0.761E+00 -.442E+02 -.120E+03 -.269E+01 0.475E+02 0.741E+01 0.192E+01 -.329E+01 0.921E-04 -.694E-06 0.226E-04
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0.787E+01 -.626E+02 -.274E+02 -.795E+01 0.650E+02 0.293E+02 0.702E-01 -.245E+01 -.191E+01 0.102E-03 -.266E-03 0.281E-04
-.143E+02 0.407E+02 -.858E+01 0.159E+02 -.429E+02 0.102E+02 -.151E+01 0.212E+01 -.162E+01 -.397E-03 0.247E-03 -.959E-04
-.725E+01 0.234E+02 0.560E+02 0.735E+01 -.242E+02 -.590E+02 -.121E+00 0.767E+00 0.299E+01 -.158E-03 0.170E-03 0.236E-03
0.256E+02 0.598E+02 -.152E+01 -.275E+02 -.618E+02 0.283E+00 0.194E+01 0.204E+01 0.125E+01 0.103E-03 0.311E-03 0.146E-03
-.173E+02 0.437E+02 -.313E+02 0.197E+02 -.452E+02 0.326E+02 -.247E+01 0.147E+01 -.123E+01 -.312E-03 0.299E-03 -.124E-03
0.857E+02 -.192E+02 -.256E+02 -.924E+02 0.215E+02 0.244E+02 0.674E+01 -.226E+01 0.118E+01 0.687E-03 -.218E-03 0.371E-04
-.185E+02 -.438E+02 -.778E+02 0.217E+02 0.479E+02 0.824E+02 -.331E+01 -.423E+01 -.463E+01 -.309E-03 -.403E-03 -.548E-03
-.451E+02 -.369E+02 0.664E+02 0.502E+02 0.389E+02 -.712E+02 -.512E+01 -.200E+01 0.467E+01 -.502E-03 -.133E-03 0.242E-03
-.754E+00 -.550E+02 -.597E+02 0.170E+01 0.582E+02 0.660E+02 -.954E+00 -.322E+01 -.634E+01 -.307E-03 -.243E-03 -.396E-03
-.202E+02 -.102E+02 -.857E+02 0.196E+02 0.103E+02 0.910E+02 0.600E+00 -.677E-01 -.523E+01 -.458E-04 0.104E-03 0.257E-04
-.937E+02 0.160E+02 -.757E+01 0.986E+02 -.177E+02 0.673E+01 -.492E+01 0.179E+01 0.852E+00 0.129E-04 0.724E-04 -.420E-04
-.373E+02 -.614E+02 0.758E+02 0.404E+02 0.681E+02 -.787E+02 -.313E+01 -.670E+01 0.301E+01 -.714E-04 0.513E-04 -.800E-04
0.145E+02 -.502E+01 -.814E+02 -.146E+02 0.414E+01 0.866E+02 0.714E-01 0.882E+00 -.528E+01 -.210E-03 0.159E-03 -.524E-05
0.420E+02 0.262E+02 0.485E+01 -.452E+02 -.300E+02 -.711E+01 0.310E+01 0.379E+01 0.231E+01 -.349E-03 0.107E-03 -.156E-03
0.416E+02 -.644E+02 -.944E+01 -.439E+02 0.692E+02 0.853E+01 0.225E+01 -.476E+01 0.902E+00 -.208E-03 0.468E-04 -.666E-04
0.113E+02 -.817E+02 0.140E+02 -.114E+02 0.866E+02 -.161E+02 0.182E+00 -.492E+01 0.212E+01 -.550E-04 -.104E-03 0.434E-04
0.426E+01 -.354E+02 -.733E+02 -.401E+01 0.360E+02 0.786E+02 -.233E+00 -.569E+00 -.531E+01 -.644E-04 -.831E-05 -.244E-04
0.621E+02 -.146E+02 -.469E+00 -.669E+02 0.123E+02 -.620E+00 0.475E+01 0.232E+01 0.108E+01 -.300E-04 0.108E-04 0.139E-04
-.332E+02 -.890E+02 0.870E+02 0.351E+02 0.952E+02 -.920E+02 -.183E+01 -.628E+01 0.506E+01 -.363E-04 -.274E-04 -.501E-04
-.364E+02 -.902E+02 -.715E+02 0.367E+02 0.963E+02 0.773E+02 -.284E+00 -.606E+01 -.574E+01 -.179E-04 -.584E-04 -.275E-04
-.462E+02 0.150E+02 0.512E+02 0.469E+02 -.152E+02 -.541E+02 -.696E+00 0.160E+00 0.296E+01 0.109E-03 0.115E-03 -.210E-03
-.711E+02 0.258E+02 -.191E+02 0.735E+02 -.266E+02 0.209E+02 -.245E+01 0.844E+00 -.171E+01 0.312E-03 0.567E-04 -.160E-03
0.375E+02 0.435E+02 -.303E+00 -.401E+02 -.448E+02 0.127E+01 0.262E+01 0.131E+01 -.963E+00 -.317E-03 -.641E-04 -.996E-04
0.711E+01 0.107E+01 0.521E+02 -.765E+01 0.683E+00 -.545E+02 0.547E+00 -.177E+01 0.247E+01 -.195E-03 0.101E-03 -.199E-03
0.373E+02 -.267E+01 -.279E+02 -.397E+02 0.473E+01 0.282E+02 0.234E+01 -.203E+01 -.255E+00 -.590E-03 0.212E-03 -.149E-03
0.180E+02 0.569E+02 -.252E+02 -.191E+02 -.598E+02 0.256E+02 0.105E+01 0.289E+01 -.423E+00 -.374E-03 -.303E-03 -.945E-04
-.260E+02 -.601E+02 -.551E+02 0.274E+02 0.686E+02 0.572E+02 -.114E+01 -.751E+01 -.176E+01 0.154E-03 0.111E-02 0.279E-03
-.764E+02 0.597E+02 -.453E+02 0.836E+02 -.651E+02 0.473E+02 -.613E+01 0.473E+01 -.162E+01 0.867E-03 -.605E-03 0.245E-03
-.701E+02 0.119E+02 0.643E+02 0.751E+02 -.104E+02 -.689E+02 -.512E+01 -.148E+01 0.468E+01 0.555E-04 -.323E-06 -.131E-03
-.346E+02 0.826E+02 -.317E+02 0.363E+02 -.873E+02 0.354E+02 -.187E+01 0.518E+01 -.404E+01 -.583E-05 -.132E-03 -.200E-04
-----------------------------------------------------------------------------------------------
0.401E+02 -.586E+02 -.341E+02 -.270E-12 0.568E-13 -.320E-12 -.400E+02 0.585E+02 0.341E+02 -.471E-02 0.532E-02 -.474E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23915 10.56392 4.70834 0.022532 -0.011282 0.042533
7.78777 7.95262 3.98857 -0.007723 0.031901 -0.011155
3.88607 9.14229 3.22998 -0.014990 0.000076 -0.009619
19.59181 12.76364 7.47566 -0.014135 -0.058685 -0.001117
16.70962 11.59976 7.53704 -0.062484 -0.068239 0.053337
18.07571 15.49778 7.47066 0.022148 0.027124 -0.012700
7.85385 9.81683 4.08425 -0.057836 -0.020193 -0.107377
4.83839 10.73257 3.49760 0.008093 -0.000467 -0.029241
10.59844 10.81353 5.23207 -0.083031 -0.035967 -0.033055
13.25716 9.50828 5.21429 -0.042593 0.041549 0.012217
11.02777 8.46433 7.09440 -0.051201 0.009261 -0.027767
18.40466 11.48522 6.77190 0.071923 -0.026227 0.098349
19.50837 14.49003 6.79905 0.128399 0.162201 0.112090
19.30146 8.42881 6.71479 -0.008701 -0.097886 -0.162428
17.35266 6.39996 5.65443 -0.275360 0.052800 -0.249735
17.18091 7.30615 8.56494 0.713429 0.131157 0.523141
8.21987 10.45225 2.59998 0.091139 -0.050044 0.099522
9.05416 10.23145 5.13929 0.081564 0.043968 0.047919
5.56977 11.25314 2.08237 -0.009404 -0.002652 0.024636
3.78209 11.95295 3.91612 0.014993 0.019820 -0.017919
18.28677 11.65210 5.13180 0.040418 0.076080 -0.092097
19.00506 9.99005 7.12472 -0.048302 0.057954 0.023184
19.40304 14.26580 5.14498 -0.032478 0.034428 -0.112098
20.93526 15.32818 7.04066 -0.099092 -0.097733 -0.067845
11.63586 9.55322 5.85322 -0.001674 -0.078500 0.041760
10.14559 9.21458 8.37646 0.140469 0.078019 0.070377
13.88201 11.11718 5.27856 0.038226 0.009989 0.044238
17.93707 7.37951 6.97095 0.043425 0.203449 0.399951
18.27807 7.69817 9.88293 -1.961480 -0.484779 -1.230571
18.37855 5.14664 5.07532 0.458016 -0.590271 0.207494
5.88858 9.99580 5.58838 0.015237 0.017289 -0.017780
6.47619 11.58198 5.06665 -0.003845 -0.006604 -0.002975
7.46611 10.88567 2.15200 -0.077465 0.017294 -0.035056
7.62947 7.48921 4.97301 -0.005878 -0.002506 0.018795
8.73785 7.57171 3.58593 0.016001 -0.024711 -0.007288
6.98427 7.62021 3.31360 0.000533 -0.012246 0.005145
3.09193 9.27180 2.47824 0.005250 0.000545 0.002761
3.41529 8.79291 4.16241 -0.003104 -0.001488 0.002723
4.55126 8.33965 2.87745 0.001834 0.004566 -0.000330
5.01000 11.71605 1.43964 -0.009424 0.014109 -0.019547
2.92790 11.70056 4.29580 -0.042572 -0.007818 0.016714
11.09359 11.21814 3.89063 0.009633 0.020758 -0.048902
10.55942 11.98532 6.15154 -0.010733 0.017970 0.026533
13.98926 8.47662 6.00868 0.037077 -0.039278 0.026021
13.31872 9.14208 3.76987 -0.023973 -0.029305 -0.040197
10.08432 7.48059 6.48638 0.017984 0.010702 0.010785
12.21276 7.77753 7.67902 0.002833 0.008240 0.009430
9.19978 9.54625 8.20389 -0.035863 0.000569 -0.013033
10.62388 9.83543 9.03161 -0.068461 -0.092443 -0.094245
14.61420 11.39232 4.62779 0.028405 0.014929 -0.048593
14.02856 11.56395 6.18134 -0.004868 0.019978 0.004045
19.45863 12.78716 8.57056 0.037848 0.025649 0.011523
20.61582 12.39621 7.28834 0.016617 -0.002161 0.010576
18.67981 12.48275 4.78550 -0.037990 -0.064906 0.044141
16.70644 11.42212 8.62482 0.046824 0.006775 -0.075849
16.07784 10.83100 7.06603 -0.067243 0.022854 0.043310
16.25373 12.58304 7.34838 -0.027036 0.014608 -0.007379
18.04997 16.50819 7.03096 0.004940 -0.037228 0.005760
18.13869 15.61049 8.56551 0.016592 -0.010465 -0.029198
17.11214 15.01564 7.24836 -0.004957 -0.008651 -0.011952
19.61806 15.01922 4.57061 -0.007052 -0.045134 0.043603
20.93919 16.02497 7.71211 -0.004375 0.056544 0.055729
19.64006 8.32487 5.25694 0.001276 0.002639 0.077537
20.47649 8.01967 7.53305 0.008937 -0.028392 0.021014
16.09266 5.76736 6.14784 0.034677 0.011393 0.007956
17.10136 7.26013 4.46017 0.003171 -0.017072 0.034183
16.06821 8.28809 8.68292 -0.040953 0.028961 -0.017923
16.68737 5.91308 8.75516 -0.016844 -0.002976 -0.005720
18.43545 8.65379 10.09829 0.294192 1.024028 0.306192
19.05150 7.11579 10.07633 1.122711 -0.693591 0.308495
19.12502 5.36474 4.41285 -0.140828 -0.009699 0.094622
18.67156 4.37303 5.69319 -0.193396 0.439418 -0.347643
-----------------------------------------------------------------------------------
total drift: 0.026322 -0.063309 0.007064
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4361271627 eV
energy without entropy= -383.4855154980 energy(sigma->0) = -383.45258994
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.177
2 0.672 1.505 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.672 1.496 0.013 2.181
5 0.672 1.506 0.017 2.196
6 0.671 1.502 0.017 2.191
7 0.667 0.960 0.334 1.960
8 0.673 0.959 0.318 1.950
9 0.678 0.962 0.266 1.906
10 0.680 0.986 0.239 1.905
11 0.679 0.979 0.233 1.892
12 0.666 0.963 0.337 1.966
13 0.672 0.958 0.317 1.948
14 0.673 0.964 0.274 1.912
15 0.679 0.987 0.242 1.909
16 0.678 0.965 0.224 1.867
17 1.243 2.951 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.949 0.010 4.203
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.943 0.010 4.198
25 0.974 2.195 0.006 3.175
26 0.964 2.230 0.014 3.208
27 0.966 2.233 0.014 3.213
28 0.974 2.196 0.006 3.177
29 0.961 2.257 0.015 3.233
30 0.965 2.225 0.014 3.203
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
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 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.160 0.004 0.000 0.164
50 0.160 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.162
63 0.151 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.168 0.004 0.000 0.172
70 0.169 0.005 0.000 0.174
71 0.160 0.004 0.000 0.164
72 0.157 0.004 0.000 0.161
--------------------------------------------------
tot 33.11 55.78 3.02 91.92
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): 692.390
User time (sec): 621.744
System time (sec): 70.646
Elapsed time (sec): 694.537
Maximum memory used (kb): 1303440.
Average memory used (kb): N/A
Minor page faults: 377514
Major page faults: 0
Voluntary context switches: 12688