iterations/neb0_image04_iter64_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 11:24:38
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 0.211 0.528 0.319- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.263 0.397 0.272- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.133 0.456 0.221- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.652 0.640 0.493- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.557 0.580 0.506- 57 1.10 55 1.10 56 1.10 12 1.86
6 0.599 0.776 0.492- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.265 0.490 0.277- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.356 0.540 0.354- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.443 0.474 0.348- 45 1.50 44 1.50 27 1.73 25 1.74
11 0.370 0.422 0.478- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.612 0.575 0.450- 22 1.65 21 1.66 5 1.86 4 1.87
13 0.648 0.726 0.448- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.575 0.321 0.371- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.570 0.366 0.567- 67 1.49 68 1.49 29 1.72 28 1.77
17 0.277 0.520 0.178- 33 0.98 7 1.65
18 0.304 0.512 0.348- 9 1.65 7 1.65
19 0.189 0.562 0.144- 40 0.97 8 1.67
20 0.129 0.597 0.267- 41 0.97 8 1.67
21 0.604 0.584 0.341- 54 0.98 12 1.66
22 0.632 0.500 0.470- 14 1.64 12 1.65
23 0.644 0.714 0.337- 61 0.97 13 1.68
24 0.695 0.769 0.463- 62 0.96 13 1.67
25 0.390 0.476 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.460 0.564- 48 1.02 49 1.02 11 1.73
27 0.460 0.556 0.346- 50 1.02 51 1.02 10 1.73
28 0.595 0.371 0.460- 14 1.74 15 1.76 16 1.77
29 0.605 0.385 0.653- 70 1.01 69 1.02 16 1.72
30 0.610 0.258 0.333- 71 1.02 72 1.02 15 1.73
31 0.200 0.499 0.378- 1 1.10
32 0.219 0.578 0.342- 1 1.10
33 0.252 0.543 0.148- 17 0.98
34 0.257 0.373 0.337- 2 1.10
35 0.294 0.377 0.245- 2 1.10
36 0.236 0.380 0.226- 2 1.10
37 0.106 0.463 0.171- 3 1.10
38 0.117 0.439 0.283- 3 1.10
39 0.155 0.416 0.198- 3 1.10
40 0.170 0.586 0.101- 19 0.97
41 0.101 0.583 0.293- 20 0.97
42 0.372 0.561 0.264- 9 1.48
43 0.355 0.599 0.416- 9 1.49
44 0.470 0.426 0.403- 10 1.50
45 0.445 0.451 0.253- 10 1.50
46 0.339 0.373 0.439- 11 1.49
47 0.410 0.389 0.517- 11 1.49
48 0.310 0.476 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.02
50 0.489 0.567 0.311- 27 1.02
51 0.461 0.581 0.406- 27 1.02
52 0.647 0.641 0.566- 4 1.10
53 0.687 0.623 0.481- 4 1.10
54 0.618 0.624 0.315- 21 0.98
55 0.558 0.575 0.578- 5 1.10
56 0.538 0.538 0.478- 5 1.10
57 0.540 0.627 0.489- 5 1.10
58 0.598 0.826 0.463- 6 1.10
59 0.602 0.781 0.565- 6 1.10
60 0.567 0.752 0.477- 6 1.10
61 0.651 0.751 0.299- 23 0.97
62 0.695 0.803 0.509- 24 0.96
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.497- 14 1.49
65 0.533 0.289 0.404- 15 1.49
66 0.567 0.364 0.291- 15 1.49
67 0.532 0.414 0.574- 16 1.49
68 0.553 0.296 0.578- 16 1.49
69 0.612 0.434 0.668- 29 1.02
70 0.632 0.356 0.667- 29 1.01
71 0.634 0.269 0.288- 30 1.02
72 0.619 0.219 0.373- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.211281560 0.527571640 0.318694000
0.262881980 0.396655410 0.271590460
0.132824700 0.456416270 0.220869220
0.652317520 0.639679850 0.493217010
0.557224750 0.580431140 0.505581860
0.599334300 0.775557790 0.491898810
0.264818300 0.489828900 0.277153450
0.164432190 0.536079030 0.238366490
0.355849720 0.540392800 0.353648630
0.443002130 0.474118360 0.348029590
0.370474570 0.422264330 0.478100500
0.612421730 0.575433550 0.449634490
0.647685800 0.726031630 0.447500070
0.640646560 0.421856400 0.442520460
0.574984690 0.321265750 0.371085250
0.570142530 0.365840940 0.566581200
0.276952320 0.520226420 0.177590990
0.304292030 0.512092940 0.348009520
0.188563930 0.562499090 0.144166770
0.129089720 0.596535400 0.267367750
0.604412380 0.584009160 0.340811560
0.632313160 0.500246540 0.470443420
0.643995890 0.713933550 0.337156420
0.694509760 0.769299720 0.462870960
0.389977210 0.476241000 0.394166990
0.341332690 0.460023280 0.563568780
0.460454460 0.556411660 0.345807640
0.594698960 0.370585730 0.459764190
0.605244770 0.385060820 0.653445960
0.609688070 0.258303060 0.333165960
0.199665010 0.499463560 0.377565180
0.219451250 0.578395740 0.342397660
0.252050270 0.543118890 0.148375770
0.257407440 0.373336750 0.337085970
0.294498860 0.377342400 0.244762140
0.236149850 0.380094140 0.226394670
0.106370110 0.463064790 0.170848610
0.117131020 0.439309840 0.283233210
0.154820340 0.416013460 0.197551670
0.169812530 0.585695950 0.101192990
0.100641810 0.583055460 0.292663740
0.372356690 0.560550410 0.264312610
0.355102940 0.598586720 0.415768310
0.469721220 0.426362940 0.403269020
0.445063140 0.450794500 0.253389650
0.339168790 0.372637190 0.438601140
0.410251440 0.388562300 0.516980120
0.309752080 0.476309170 0.552317350
0.356957110 0.491075860 0.607443770
0.488601100 0.566890310 0.310789060
0.461458460 0.580555170 0.405634910
0.647307430 0.640985480 0.566052210
0.686915180 0.623062590 0.481484290
0.618245180 0.623829300 0.314957270
0.558457630 0.575354370 0.578479800
0.537913290 0.538450140 0.478112100
0.540056950 0.627229610 0.488871850
0.598484780 0.826121590 0.462817160
0.601575750 0.781319300 0.564778950
0.567043710 0.751804860 0.477387740
0.650739750 0.751475810 0.298596610
0.694733870 0.802645090 0.509221020
0.651779220 0.416822750 0.345519690
0.679567150 0.400563130 0.497406650
0.533254560 0.289210780 0.403934420
0.566822920 0.363970920 0.291344090
0.532409100 0.414177920 0.573912260
0.553494090 0.295970390 0.577744060
0.611551320 0.433884290 0.667632130
0.632328450 0.356359080 0.666809550
0.634068250 0.268655700 0.288258140
0.618649380 0.219302090 0.373102140
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)
0.21128156 0.52757164 0.31869400
0.26288198 0.39665541 0.27159046
0.13282470 0.45641627 0.22086922
0.65231752 0.63967985 0.49321701
0.55722475 0.58043114 0.50558186
0.59933430 0.77555779 0.49189881
0.26481830 0.48982890 0.27715345
0.16443219 0.53607903 0.23836649
0.35584972 0.54039280 0.35364863
0.44300213 0.47411836 0.34802959
0.37047457 0.42226433 0.47810050
0.61242173 0.57543355 0.44963449
0.64768580 0.72603163 0.44750007
0.64064656 0.42185640 0.44252046
0.57498469 0.32126575 0.37108525
0.57014253 0.36584094 0.56658120
0.27695232 0.52022642 0.17759099
0.30429203 0.51209294 0.34800952
0.18856393 0.56249909 0.14416677
0.12908972 0.59653540 0.26736775
0.60441238 0.58400916 0.34081156
0.63231316 0.50024654 0.47044342
0.64399589 0.71393355 0.33715642
0.69450976 0.76929972 0.46287096
0.38997721 0.47624100 0.39416699
0.34133269 0.46002328 0.56356878
0.46045446 0.55641166 0.34580764
0.59469896 0.37058573 0.45976419
0.60524477 0.38506082 0.65344596
0.60968807 0.25830306 0.33316596
0.19966501 0.49946356 0.37756518
0.21945125 0.57839574 0.34239766
0.25205027 0.54311889 0.14837577
0.25740744 0.37333675 0.33708597
0.29449886 0.37734240 0.24476214
0.23614985 0.38009414 0.22639467
0.10637011 0.46306479 0.17084861
0.11713102 0.43930984 0.28323321
0.15482034 0.41601346 0.19755167
0.16981253 0.58569595 0.10119299
0.10064181 0.58305546 0.29266374
0.37235669 0.56055041 0.26431261
0.35510294 0.59858672 0.41576831
0.46972122 0.42636294 0.40326902
0.44506314 0.45079450 0.25338965
0.33916879 0.37263719 0.43860114
0.41025144 0.38856230 0.51698012
0.30975208 0.47630917 0.55231735
0.35695711 0.49107586 0.60744377
0.48860110 0.56689031 0.31078906
0.46145846 0.58055517 0.40563491
0.64730743 0.64098548 0.56605221
0.68691518 0.62306259 0.48148429
0.61824518 0.62382930 0.31495727
0.55845763 0.57535437 0.57847980
0.53791329 0.53845014 0.47811210
0.54005695 0.62722961 0.48887185
0.59848478 0.82612159 0.46281716
0.60157575 0.78131930 0.56477895
0.56704371 0.75180486 0.47738774
0.65073975 0.75147581 0.29859661
0.69473387 0.80264509 0.50922102
0.65177922 0.41682275 0.34551969
0.67956715 0.40056313 0.49740665
0.53325456 0.28921078 0.40393442
0.56682292 0.36397092 0.29134409
0.53240910 0.41417792 0.57391226
0.55349409 0.29597039 0.57774406
0.61155132 0.43388429 0.66763213
0.63232845 0.35635908 0.66680955
0.63406825 0.26865570 0.28825814
0.61864938 0.21930209 0.37310214
position of ions in cartesian coordinates (Angst):
6.33844680 10.55143280 4.78041000
7.88645940 7.93310820 4.07385690
3.98474100 9.12832540 3.31303830
19.56952560 12.79359700 7.39825515
16.71674250 11.60862280 7.58372790
17.98002900 15.51115580 7.37848215
7.94454900 9.79657800 4.15730175
4.93296570 10.72158060 3.57549735
10.67549160 10.80785600 5.30472945
13.29006390 9.48236720 5.22044385
11.11423710 8.44528660 7.17150750
18.37265190 11.50867100 6.74451735
19.43057400 14.52063260 6.71250105
19.21939680 8.43712800 6.63780690
17.24954070 6.42531500 5.56627875
17.10427590 7.31681880 8.49871800
8.30856960 10.40452840 2.66386485
9.12876090 10.24185880 5.22014280
5.65691790 11.24998180 2.16250155
3.87269160 11.93070800 4.01051625
18.13237140 11.68018320 5.11217340
18.96939480 10.00493080 7.05665130
19.31987670 14.27867100 5.05734630
20.83529280 15.38599440 6.94306440
11.69931630 9.52482000 5.91250485
10.23998070 9.20046560 8.45353170
13.81363380 11.12823320 5.18711460
17.84096880 7.41171460 6.89646285
18.15734310 7.70121640 9.80168940
18.29064210 5.16606120 4.99748940
5.98995030 9.98927120 5.66347770
6.58353750 11.56791480 5.13596490
7.56150810 10.86237780 2.22563655
7.72222320 7.46673500 5.05628955
8.83496580 7.54684800 3.67143210
7.08449550 7.60188280 3.39592005
3.19110330 9.26129580 2.56272915
3.51393060 8.78619680 4.24849815
4.64461020 8.32026920 2.96327505
5.09437590 11.71391900 1.51789485
3.01925430 11.66110920 4.38995610
11.17070070 11.21100820 3.96468915
10.65308820 11.97173440 6.23652465
14.09163660 8.52725880 6.04903530
13.35189420 9.01589000 3.80084475
10.17506370 7.45274380 6.57901710
12.30754320 7.77124600 7.75470180
9.29256240 9.52618340 8.28476025
10.70871330 9.82151720 9.11165655
14.65803300 11.33780620 4.66183590
13.84375380 11.61110340 6.08452365
19.41922290 12.81970960 8.49078315
20.60745540 12.46125180 7.22226435
18.54735540 12.47658600 4.72435905
16.75372890 11.50708740 8.67719700
16.13739870 10.76900280 7.17168150
16.20170850 12.54459220 7.33307775
17.95454340 16.52243180 6.94225740
18.04727250 15.62638600 8.47168425
17.01131130 15.03609720 7.16081610
19.52219250 15.02951620 4.47894915
20.84201610 16.05290180 7.63831530
19.55337660 8.33645500 5.18279535
20.38701450 8.01126260 7.46109975
15.99763680 5.78421560 6.05901630
17.00468760 7.27941840 4.37016135
15.97227300 8.28355840 8.60868390
16.60482270 5.91940780 8.66616090
18.34653960 8.67768580 10.01448195
18.96985350 7.12718160 10.00214325
19.02204750 5.37311400 4.32387210
18.55948140 4.38604180 5.59653210
--------------------------------------------------------------------------------------------------------
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 2380
Maximum index for augmentation-charges 1420 (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) : 0.1448570E+04 (-0.4421132E+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 = 14375.26133656
-Hartree energ DENC = -19892.30467665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.90068738
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01512484
eigenvalues EBANDS = -1104.15244470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.56997961 eV
energy without entropy = 1448.55485477 energy(sigma->0) = 1448.56493799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217696E+04 (-0.1140540E+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 = 14375.26133656
-Hartree energ DENC = -19892.30467665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.90068738
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04857882
eigenvalues EBANDS = -2321.88159091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.87428737 eV
energy without entropy = 230.82570856 energy(sigma->0) = 230.85809444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5953864E+03 (-0.5921093E+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 = 14375.26133656
-Hartree energ DENC = -19892.30467665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.90068738
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03160819
eigenvalues EBANDS = -2917.25104714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.51213948 eV
energy without entropy = -364.54374767 energy(sigma->0) = -364.52267554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6895635E+02 (-0.6870476E+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 = 14375.26133656
-Hartree energ DENC = -19892.30467665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.90068738
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03645506
eigenvalues EBANDS = -2986.21224785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46849332 eV
energy without entropy = -433.50494838 energy(sigma->0) = -433.48064501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1544280E+01 (-0.1541769E+01)
number of electron 184.0000048 magnetization
augmentation part 8.2878965 magnetization
Broyden mixing:
rms(total) = 0.42666E+01 rms(broyden)= 0.42642E+01
rms(prec ) = 0.44268E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -19892.30467665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.90068738
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03711822
eigenvalues EBANDS = -2987.75719112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.01277343 eV
energy without entropy = -435.04989165 energy(sigma->0) = -435.02514617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598842E+02 (-0.1490024E+02)
number of electron 184.0000039 magnetization
augmentation part 6.3874386 magnetization
Broyden mixing:
rms(total) = 0.20819E+01 rms(broyden)= 0.20812E+01
rms(prec ) = 0.21202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1505
1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20321.22795232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.22641137
PAW double counting = 10134.19672165 -9988.71215934
entropy T*S EENTRO = 0.03364073
eigenvalues EBANDS = -2533.04405405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02434980 eV
energy without entropy = -389.05799052 energy(sigma->0) = -389.03556337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3480744E+01 (-0.1302967E+01)
number of electron 184.0000038 magnetization
augmentation part 6.0981434 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
1.2897 1.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20463.73377795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.42918599
PAW double counting = 15037.83371328 -14893.06557671
entropy T*S EENTRO = 0.02234123
eigenvalues EBANDS = -2394.53253412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.54360612 eV
energy without entropy = -385.56594735 energy(sigma->0) = -385.55105320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1470104E+01 (-0.1944471E+00)
number of electron 184.0000037 magnetization
augmentation part 6.1904747 magnetization
Broyden mixing:
rms(total) = 0.42902E+00 rms(broyden)= 0.42897E+00
rms(prec ) = 0.44842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.2727 1.0730 1.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20537.49484790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.44090869
PAW double counting = 17270.45316470 -17125.89987896
entropy T*S EENTRO = 0.03658793
eigenvalues EBANDS = -2323.11247841
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.07350179 eV
energy without entropy = -384.11008973 energy(sigma->0) = -384.08569777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5540399E+00 (-0.1138012E+00)
number of electron 184.0000038 magnetization
augmentation part 6.1677755 magnetization
Broyden mixing:
rms(total) = 0.10372E+00 rms(broyden)= 0.10358E+00
rms(prec ) = 0.12377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3272
2.3227 1.0576 1.0576 0.8710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20620.70439961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.57207756
PAW double counting = 18941.79616607 -18797.53891062
entropy T*S EENTRO = 0.03035786
eigenvalues EBANDS = -2243.17779532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51946190 eV
energy without entropy = -383.54981977 energy(sigma->0) = -383.52958119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6424849E-01 (-0.1314532E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1568225 magnetization
Broyden mixing:
rms(total) = 0.93014E-01 rms(broyden)= 0.92955E-01
rms(prec ) = 0.10958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2082
2.2974 1.1524 0.9220 0.8347 0.8347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20640.31207347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14042735
PAW double counting = 19036.32654659 -18892.05053793
entropy T*S EENTRO = 0.04356993
eigenvalues EBANDS = -2224.10618804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45521342 eV
energy without entropy = -383.49878335 energy(sigma->0) = -383.46973673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2180373E-01 (-0.1005907E-01)
number of electron 184.0000038 magnetization
augmentation part 6.1502097 magnetization
Broyden mixing:
rms(total) = 0.72254E-01 rms(broyden)= 0.72116E-01
rms(prec ) = 0.88355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1944
2.1655 1.6536 1.0689 1.0689 0.6048 0.6048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20649.03807672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27669294
PAW double counting = 19030.17288538 -18885.85887070
entropy T*S EENTRO = 0.04195895
eigenvalues EBANDS = -2215.53104168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43340968 eV
energy without entropy = -383.47536863 energy(sigma->0) = -383.44739600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2583318E-01 (-0.3161226E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1521225 magnetization
Broyden mixing:
rms(total) = 0.44041E-01 rms(broyden)= 0.43991E-01
rms(prec ) = 0.59295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3060
2.4020 2.4020 1.1359 1.1359 0.9736 0.5463 0.5463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20664.98165904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52604649
PAW double counting = 19009.22969153 -18864.85526697
entropy T*S EENTRO = 0.04509862
eigenvalues EBANDS = -2199.87452931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40757651 eV
energy without entropy = -383.45267513 energy(sigma->0) = -383.42260938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4550511E-02 (-0.1542735E-01)
number of electron 184.0000037 magnetization
augmentation part 6.1487424 magnetization
Broyden mixing:
rms(total) = 0.86588E-01 rms(broyden)= 0.86459E-01
rms(prec ) = 0.98337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2357
2.5455 2.5455 1.0915 1.0915 0.8308 0.6849 0.6849 0.4104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20686.97258650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91213666
PAW double counting = 19012.33088853 -18867.90588031
entropy T*S EENTRO = 0.04433246
eigenvalues EBANDS = -2178.31495898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40302600 eV
energy without entropy = -383.44735846 energy(sigma->0) = -383.41780348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1653584E-01 (-0.3882032E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1479390 magnetization
Broyden mixing:
rms(total) = 0.40989E-01 rms(broyden)= 0.40890E-01
rms(prec ) = 0.48537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1699
2.6078 2.6078 1.0883 1.0883 0.9055 0.6194 0.6194 0.4961 0.4961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20695.35463825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04338223
PAW double counting = 19007.15012739 -18862.71661818
entropy T*S EENTRO = 0.04727998
eigenvalues EBANDS = -2170.05906547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38649016 eV
energy without entropy = -383.43377013 energy(sigma->0) = -383.40225015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1683497E-02 (-0.1189460E-02)
number of electron 184.0000038 magnetization
augmentation part 6.1465547 magnetization
Broyden mixing:
rms(total) = 0.17899E-01 rms(broyden)= 0.17754E-01
rms(prec ) = 0.26181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
2.8871 2.5818 1.1252 1.1252 0.6492 0.6492 0.9170 0.7875 0.5978 0.5978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20700.73651186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09910514
PAW double counting = 18991.24720497 -18846.80683429
entropy T*S EENTRO = 0.04956401
eigenvalues EBANDS = -2164.74374376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38817366 eV
energy without entropy = -383.43773767 energy(sigma->0) = -383.40469499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5565487E-02 (-0.3899398E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1464785 magnetization
Broyden mixing:
rms(total) = 0.14809E-01 rms(broyden)= 0.14793E-01
rms(prec ) = 0.21193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2005
3.0334 2.5914 1.2277 1.2277 0.9584 0.8846 0.8846 0.6521 0.6521 0.5468
0.5468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20709.04912416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18104671
PAW double counting = 18977.36788079 -18832.91731968
entropy T*S EENTRO = 0.05154125
eigenvalues EBANDS = -2156.53080620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39373914 eV
energy without entropy = -383.44528039 energy(sigma->0) = -383.41091956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.9351627E-02 (-0.5672351E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1458452 magnetization
Broyden mixing:
rms(total) = 0.19206E-01 rms(broyden)= 0.19172E-01
rms(prec ) = 0.22694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2561
3.7983 2.5416 1.8101 1.1103 1.1103 0.9311 0.9311 0.6343 0.6343 0.5523
0.5523 0.4667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20716.48498787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23317527
PAW double counting = 18962.73210693 -18818.27832836
entropy T*S EENTRO = 0.05089331
eigenvalues EBANDS = -2149.15899221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40309077 eV
energy without entropy = -383.45398408 energy(sigma->0) = -383.42005521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6236909E-02 (-0.3417035E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1459066 magnetization
Broyden mixing:
rms(total) = 0.26750E-01 rms(broyden)= 0.26738E-01
rms(prec ) = 0.29244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2474
3.9249 2.5357 1.8072 1.1270 1.1270 0.7687 0.7687 0.9069 0.9069 0.5938
0.5938 0.5778 0.5778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20723.02240250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28143094
PAW double counting = 18950.36192153 -18805.90273335
entropy T*S EENTRO = 0.05043743
eigenvalues EBANDS = -2142.68102387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40932768 eV
energy without entropy = -383.45976511 energy(sigma->0) = -383.42614016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.3333468E-02 (-0.1777656E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1460712 magnetization
Broyden mixing:
rms(total) = 0.23292E-01 rms(broyden)= 0.23267E-01
rms(prec ) = 0.26156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2296
4.0317 2.4830 1.6622 1.2680 1.1010 1.1010 1.0225 1.0225 0.6312 0.6312
0.5992 0.5992 0.5310 0.5310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20724.70295258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29149070
PAW double counting = 18951.00157187 -18806.54291394
entropy T*S EENTRO = 0.05230109
eigenvalues EBANDS = -2141.01520045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41266115 eV
energy without entropy = -383.46496224 energy(sigma->0) = -383.43009484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5104522E-02 (-0.1622338E-03)
number of electron 184.0000038 magnetization
augmentation part 6.1455231 magnetization
Broyden mixing:
rms(total) = 0.12958E-01 rms(broyden)= 0.12913E-01
rms(prec ) = 0.14927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3074
4.9594 2.5500 2.2954 1.2814 1.0675 1.0675 1.0474 1.0474 0.6805 0.6805
0.6368 0.6368 0.5979 0.5315 0.5315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20726.81967449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30413343
PAW double counting = 18956.54793657 -18812.09024016
entropy T*S EENTRO = 0.05196696
eigenvalues EBANDS = -2138.91493012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41776567 eV
energy without entropy = -383.46973263 energy(sigma->0) = -383.43508799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6256196E-02 (-0.8387813E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1452012 magnetization
Broyden mixing:
rms(total) = 0.76088E-02 rms(broyden)= 0.75735E-02
rms(prec ) = 0.85637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
5.3236 2.5403 2.5403 1.2147 1.2147 1.0680 1.0680 0.8982 0.8982 0.6420
0.6420 0.7041 0.7041 0.6526 0.5431 0.5431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20729.60114729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30956602
PAW double counting = 18955.88457817 -18811.42529211
entropy T*S EENTRO = 0.05078192
eigenvalues EBANDS = -2136.14555073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42402186 eV
energy without entropy = -383.47480378 energy(sigma->0) = -383.44094917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4812791E-02 (-0.5794373E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1455469 magnetization
Broyden mixing:
rms(total) = 0.59849E-02 rms(broyden)= 0.59723E-02
rms(prec ) = 0.68772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3940
6.2985 2.8257 2.4162 1.3763 1.3763 1.0688 1.0460 1.0460 0.9370 0.9370
0.6656 0.6656 0.6622 0.6622 0.5391 0.5391 0.6367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20730.70667999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30794138
PAW double counting = 18959.75972392 -18815.29953941
entropy T*S EENTRO = 0.05064212
eigenvalues EBANDS = -2135.04396483
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42883466 eV
energy without entropy = -383.47947677 energy(sigma->0) = -383.44571536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4252111E-02 (-0.2915648E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1454020 magnetization
Broyden mixing:
rms(total) = 0.26533E-02 rms(broyden)= 0.26323E-02
rms(prec ) = 0.31585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
6.4535 2.8585 2.2682 1.5752 1.5752 1.2885 1.0694 1.0694 0.8621 0.6635
0.6635 0.8010 0.8010 0.6865 0.6865 0.5402 0.5402 0.5865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20731.76611572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30302962
PAW double counting = 18960.39409280 -18815.93285833
entropy T*S EENTRO = 0.05099882
eigenvalues EBANDS = -2133.98527612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43308677 eV
energy without entropy = -383.48408559 energy(sigma->0) = -383.45008638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2223304E-02 (-0.1450565E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1453989 magnetization
Broyden mixing:
rms(total) = 0.41472E-02 rms(broyden)= 0.41409E-02
rms(prec ) = 0.46029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4468
6.9900 3.3171 2.3904 2.3904 1.1621 1.1621 1.1462 1.1462 0.8736 0.8736
0.6639 0.6639 0.9204 0.6628 0.6628 0.7568 0.5412 0.5412 0.6235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20731.97007392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29786225
PAW double counting = 18960.69974648 -18816.23783853
entropy T*S EENTRO = 0.05104414
eigenvalues EBANDS = -2133.77909264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43531007 eV
energy without entropy = -383.48635421 energy(sigma->0) = -383.45232478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2762653E-02 (-0.1576469E-04)
number of electron 184.0000038 magnetization
augmentation part 6.1453096 magnetization
Broyden mixing:
rms(total) = 0.31681E-02 rms(broyden)= 0.31611E-02
rms(prec ) = 0.34895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4463
7.1715 3.6452 2.2337 2.1792 1.2575 1.2575 1.2901 1.2901 0.9939 0.9939
0.8203 0.8203 0.6685 0.6685 0.6668 0.6668 0.5409 0.5409 0.6097 0.6097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20732.36763759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29516788
PAW double counting = 18963.96059250 -18819.49897741
entropy T*S EENTRO = 0.05123455
eigenvalues EBANDS = -2133.38149480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43807272 eV
energy without entropy = -383.48930727 energy(sigma->0) = -383.45515091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7856732E-03 (-0.4938879E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1452519 magnetization
Broyden mixing:
rms(total) = 0.16501E-02 rms(broyden)= 0.16468E-02
rms(prec ) = 0.18626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4626
7.4199 3.8133 2.2412 2.2412 1.5813 1.5813 1.1249 1.1249 1.0447 1.0447
0.6669 0.6669 0.8212 0.8212 0.6603 0.6603 0.7944 0.5411 0.5411 0.6620
0.6620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20732.50960188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29384546
PAW double counting = 18963.30128212 -18818.83994663
entropy T*S EENTRO = 0.05108059
eigenvalues EBANDS = -2133.23856022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43885840 eV
energy without entropy = -383.48993899 energy(sigma->0) = -383.45588526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7641478E-03 (-0.3557276E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1452417 magnetization
Broyden mixing:
rms(total) = 0.76458E-03 rms(broyden)= 0.75792E-03
rms(prec ) = 0.89453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5119
7.8115 4.1597 2.4579 2.4579 1.6982 1.6982 1.1828 1.1828 1.1337 1.1337
0.6672 0.6672 0.8442 0.8442 0.9423 0.6620 0.6620 0.5415 0.5415 0.6437
0.6649 0.6649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20732.59397964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29219669
PAW double counting = 18962.38686060 -18817.92545134
entropy T*S EENTRO = 0.05095379
eigenvalues EBANDS = -2133.15324481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43962255 eV
energy without entropy = -383.49057634 energy(sigma->0) = -383.45660714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4802016E-03 (-0.1806115E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1452192 magnetization
Broyden mixing:
rms(total) = 0.12887E-02 rms(broyden)= 0.12866E-02
rms(prec ) = 0.14562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
7.9872 4.3721 2.5018 2.5018 1.7582 1.7582 1.1379 1.1379 1.1077 1.1077
0.6671 0.6671 0.9700 0.9080 0.9080 0.6614 0.6614 0.7814 0.7814 0.5410
0.5410 0.6368 0.6368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20732.65746107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29153123
PAW double counting = 18962.25554356 -18817.79410941
entropy T*S EENTRO = 0.05093425
eigenvalues EBANDS = -2133.08958345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44010275 eV
energy without entropy = -383.49103700 energy(sigma->0) = -383.45708083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1675463E-03 (-0.9859518E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1452479 magnetization
Broyden mixing:
rms(total) = 0.30080E-03 rms(broyden)= 0.29523E-03
rms(prec ) = 0.37534E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5633
8.2297 5.0279 2.6108 2.6108 1.8459 1.8459 1.4968 1.1628 1.1628 1.1664
1.1664 0.6671 0.6671 0.8046 0.8046 0.6612 0.6612 0.9437 0.8127 0.8127
0.5411 0.5411 0.6375 0.6375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20732.67224854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29126852
PAW double counting = 18962.18614194 -18817.72470633
entropy T*S EENTRO = 0.05099014
eigenvalues EBANDS = -2133.07475818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44027029 eV
energy without entropy = -383.49126043 energy(sigma->0) = -383.45726701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2361377E-03 (-0.1154025E-05)
number of electron 184.0000038 magnetization
augmentation part 6.1452371 magnetization
Broyden mixing:
rms(total) = 0.62264E-03 rms(broyden)= 0.62064E-03
rms(prec ) = 0.69591E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5733
8.4051 5.3326 2.6548 2.6548 2.0784 2.0784 1.1712 1.1712 1.0722 1.0722
1.1346 1.1299 1.1299 0.6671 0.6671 0.8129 0.8129 0.6612 0.6612 0.7956
0.7956 0.5411 0.5411 0.6457 0.6457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20732.69847543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29135926
PAW double counting = 18962.14300700 -18817.68165505
entropy T*S EENTRO = 0.05100739
eigenvalues EBANDS = -2133.04879175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44050643 eV
energy without entropy = -383.49151382 energy(sigma->0) = -383.45750890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6525334E-04 (-0.3324809E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1452201 magnetization
Broyden mixing:
rms(total) = 0.17006E-03 rms(broyden)= 0.16834E-03
rms(prec ) = 0.19995E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6093
8.5164 5.6949 2.8979 2.5586 2.2875 2.2875 1.3950 1.3950 1.1287 1.1287
1.1475 1.1475 0.6671 0.6671 0.8115 0.8115 0.6611 0.6611 1.0232 0.8691
0.8691 0.8375 0.5411 0.5411 0.6476 0.6476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20732.70844828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29137712
PAW double counting = 18962.15035389 -18817.68899591
entropy T*S EENTRO = 0.05098903
eigenvalues EBANDS = -2133.03888968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44057168 eV
energy without entropy = -383.49156072 energy(sigma->0) = -383.45756803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6612476E-04 (-0.2815048E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1452225 magnetization
Broyden mixing:
rms(total) = 0.19852E-03 rms(broyden)= 0.19778E-03
rms(prec ) = 0.22447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6343
8.6634 6.0520 3.4309 2.5563 2.3402 1.9785 1.9785 1.1997 1.1997 1.1041
1.1041 1.1159 1.1159 1.0982 0.6671 0.6671 0.8118 0.8118 0.6612 0.6612
0.8439 0.8439 0.8455 0.5411 0.5411 0.6466 0.6466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20732.71769832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29134040
PAW double counting = 18962.10179611 -18817.64042855
entropy T*S EENTRO = 0.05097816
eigenvalues EBANDS = -2133.02966776
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44063781 eV
energy without entropy = -383.49161597 energy(sigma->0) = -383.45763053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2501149E-04 (-0.1162233E-06)
number of electron 184.0000038 magnetization
augmentation part 6.1452226 magnetization
Broyden mixing:
rms(total) = 0.11881E-03 rms(broyden)= 0.11856E-03
rms(prec ) = 0.13038E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6367
8.6850 6.2211 3.6269 2.5032 2.5032 2.0761 2.0761 1.2315 1.2315 1.0779
1.0779 1.0514 1.0514 0.6671 0.6671 1.0990 1.0244 1.0244 0.8097 0.8097
0.6612 0.6612 0.8076 0.8076 0.5411 0.5411 0.6462 0.6462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20732.72512154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29141183
PAW double counting = 18962.06654380 -18817.60518856
entropy T*S EENTRO = 0.05098264
eigenvalues EBANDS = -2133.02233314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44066282 eV
energy without entropy = -383.49164546 energy(sigma->0) = -383.45765704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1198368E-04 (-0.5515048E-07)
number of electron 184.0000038 magnetization
augmentation part 6.1452239 magnetization
Broyden mixing:
rms(total) = 0.58299E-04 rms(broyden)= 0.58189E-04
rms(prec ) = 0.65960E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6657
8.6991 6.5701 3.8085 2.5467 2.3677 2.0759 2.0759 1.7820 1.3113 1.3113
1.1224 1.1224 1.1358 1.1358 0.6671 0.6671 0.8105 0.8105 0.6612 0.6612
1.0224 1.0224 0.8423 0.8423 0.8596 0.5411 0.5411 0.6464 0.6464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20732.72811873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29143504
PAW double counting = 18962.09974219 -18817.63839024
entropy T*S EENTRO = 0.05098769
eigenvalues EBANDS = -2133.01937291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44067480 eV
energy without entropy = -383.49166249 energy(sigma->0) = -383.45767070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9598503E-05 (-0.3740802E-07)
number of electron 184.0000038 magnetization
augmentation part 6.1452239 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14375.26133656
-Hartree energ DENC = -20732.73052028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29139176
PAW double counting = 18962.08844378 -18817.62709269
entropy T*S EENTRO = 0.05099240
eigenvalues EBANDS = -2133.01694152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44068440 eV
energy without entropy = -383.49167680 energy(sigma->0) = -383.45768187
--------------------------------------------------------------------------------------------------------
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 -57.5382 2 -57.4022 3 -57.9488 4 -57.6805 5 -57.5225
6 -58.0435 7 -93.0304 8 -93.4808 9 -93.0267 10 -92.7480
11 -92.7859 12 -93.1652 13 -93.6053 14 -93.1347 15 -92.8514
16 -92.8041 17 -79.3559 18 -79.6857 19 -80.4193 20 -80.2263
21 -79.5564 22 -79.8229 23 -80.4858 24 -80.3040 25 -71.9798
26 -72.2396 27 -72.2020 28 -71.9572 29 -72.1735 30 -72.3608
31 -41.6794 32 -41.5802 33 -43.4162 34 -41.1994 35 -41.1603
36 -41.2570 37 -41.7566 38 -41.7873 39 -41.7155 40 -44.7095
41 -44.6374 42 -39.7243 43 -39.7805 44 -39.6570 45 -39.7488
46 -39.7229 47 -39.8126 48 -42.9430 49 -42.9310 50 -42.8740
51 -42.9104 52 -41.8192 53 -41.7089 54 -43.6236 55 -41.3887
56 -41.3136 57 -41.4484 58 -41.8201 59 -41.8592 60 -41.7901
61 -44.8232 62 -44.8153 63 -39.8982 64 -39.8287 65 -39.8698
66 -39.8397 67 -39.7376 68 -39.8062 69 -42.9281 70 -42.9561
71 -43.0737 72 -43.0534
E-fermi : -5.2061 XC(G=0): -1.0319 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0670 2.00000
2 -24.9827 2.00000
3 -24.5388 2.00000
4 -24.4283 2.00000
5 -24.1821 2.00000
6 -24.0433 2.00000
7 -23.6796 2.00000
8 -23.5225 2.00000
9 -20.5663 2.00000
10 -20.5246 2.00000
11 -20.3555 2.00000
12 -20.3426 2.00000
13 -19.5468 2.00000
14 -19.5320 2.00000
15 -17.3101 2.00000
16 -17.2096 2.00000
17 -16.8314 2.00000
18 -16.6849 2.00000
19 -16.4074 2.00000
20 -16.2600 2.00000
21 -13.7265 2.00000
22 -13.5692 2.00000
23 -13.3942 2.00000
24 -13.2036 2.00000
25 -12.8205 2.00000
26 -12.7637 2.00000
27 -12.5609 2.00000
28 -12.4769 2.00000
29 -12.2986 2.00000
30 -12.1012 2.00000
31 -11.7466 2.00000
32 -11.5953 2.00000
33 -11.4667 2.00000
34 -11.3456 2.00000
35 -11.3213 2.00000
36 -11.2571 2.00000
37 -10.5590 2.00000
38 -10.5343 2.00000
39 -10.2774 2.00000
40 -10.1666 2.00000
41 -10.0156 2.00000
42 -9.9188 2.00000
43 -9.8496 2.00000
44 -9.7693 2.00000
45 -9.6671 2.00000
46 -9.6316 2.00000
47 -9.5430 2.00000
48 -9.5026 2.00000
49 -9.4041 2.00000
50 -9.3367 2.00000
51 -9.2971 2.00000
52 -9.1971 2.00000
53 -9.1192 2.00000
54 -9.0719 2.00000
55 -9.0627 2.00000
56 -8.9299 2.00000
57 -8.7967 2.00000
58 -8.6971 2.00000
59 -8.6357 2.00000
60 -8.6331 2.00000
61 -8.5080 2.00000
62 -8.4399 2.00000
63 -8.2291 2.00000
64 -8.1975 2.00000
65 -8.1056 2.00000
66 -8.0496 2.00000
67 -7.9154 2.00000
68 -7.8947 2.00000
69 -7.8578 2.00000
70 -7.7877 2.00000
71 -7.5479 2.00000
72 -7.4972 2.00000
73 -7.4668 2.00000
74 -7.3515 2.00000
75 -7.2091 2.00000
76 -7.1320 2.00000
77 -7.1043 2.00000
78 -7.0039 2.00000
79 -6.8950 2.00000
80 -6.8243 2.00000
81 -6.7891 2.00000
82 -6.7086 2.00000
83 -6.6695 2.00000
84 -6.5453 2.00000
85 -6.1129 2.00000
86 -6.0409 2.00000
87 -5.9202 2.00001
88 -5.8635 2.00003
89 -5.4381 2.06950
90 -5.4134 2.05705
91 -5.3653 1.97814
92 -5.3394 1.89527
93 -0.8310 -0.00000
94 -0.7592 -0.00000
95 -0.3819 -0.00000
96 -0.3256 -0.00000
97 -0.2036 -0.00000
98 -0.1103 -0.00000
99 -0.0474 -0.00000
100 -0.0309 -0.00000
101 0.1547 0.00000
102 0.2456 0.00000
103 0.2697 0.00000
104 0.3307 0.00000
105 0.3916 0.00000
106 0.3981 0.00000
107 0.5217 0.00000
108 0.5292 0.00000
109 0.5465 0.00000
110 0.6097 0.00000
111 0.6273 0.00000
112 0.6731 0.00000
113 0.6853 0.00000
114 0.7037 0.00000
115 0.7543 0.00000
116 0.7860 0.00000
117 0.8022 0.00000
118 0.8218 0.00000
119 0.8480 0.00000
120 0.8614 0.00000
121 0.9042 0.00000
122 0.9223 0.00000
123 0.9481 0.00000
124 1.0492 0.00000
125 1.0733 0.00000
126 1.0767 0.00000
127 1.0926 0.00000
128 1.1136 0.00000
129 1.1566 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.533 17.995 0.002 0.004 -0.001 -0.006 -0.014 0.004
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.006 8.441 -0.003 0.005 -18.652 0.005 -0.010
-0.010 -0.014 -0.003 8.436 -0.002 0.005 -18.643 0.003
0.003 0.004 0.005 -0.002 8.429 -0.010 0.003 -18.630
total augmentation occupancy for first ion, spin component: 1
7.280 -3.089 0.101 0.201 -0.033 0.015 0.031 -0.006
-3.089 1.338 -0.076 -0.159 0.033 -0.008 -0.018 0.003
0.101 -0.076 1.591 0.000 -0.006 0.137 -0.003 0.005
0.201 -0.159 0.000 1.588 0.002 -0.003 0.131 -0.002
-0.033 0.033 -0.006 0.002 1.607 0.005 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.003 0.005 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4923.37175 4001.60559 5450.27126 625.25353 -456.24351 1297.82881
Hartree 6910.03243 6124.71357 7697.99023 539.00079 -391.91835 1266.43000
E(xc) -723.91886 -724.20601 -724.04943 0.20550 -0.29160 -0.16472
Local -13822.43781-12115.08010-15118.53261 -1159.47568 828.57268 -2569.48723
n-local -65.38786 -62.33020 -64.35439 -0.24660 0.39903 -1.46716
augment 10.90579 10.17510 10.00898 -0.29388 1.39385 0.00371
Kinetic 2745.68858 2741.66267 2724.46491 -4.01101 17.90986 7.02404
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.9832444 -10.6966343 -11.4383119 0.4326525 -0.1780274 0.1674357
in kB -1.5991945 -1.9042117 -2.0362449 0.0770207 -0.0316924 0.0298069
external PRESSURE = -1.8465504 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
-----------------------------------------------------------------------------------------------
0.980E+02 -.319E+02 -.106E+03 -.970E+02 0.305E+02 0.102E+03 -.115E+01 0.138E+01 0.331E+01 -.373E-04 -.155E-04 0.562E-04
0.572E+02 0.184E+03 0.246E+02 -.568E+02 -.181E+03 -.242E+02 -.355E+00 -.305E+01 -.369E+00 0.259E-04 -.755E-04 -.161E-04
0.154E+03 0.112E+03 0.253E+02 -.152E+03 -.110E+03 -.251E+02 -.178E+01 -.254E+01 -.219E+00 -.280E-04 0.344E-05 0.600E-05
-.137E+03 -.289E+02 -.994E+02 0.135E+03 0.291E+02 0.967E+02 0.232E+01 -.733E-01 0.271E+01 0.106E-04 0.241E-04 -.183E-04
0.762E+02 -.588E+02 -.104E+03 -.734E+02 0.586E+02 0.103E+03 -.287E+01 0.106E+00 0.969E+00 -.141E-04 0.549E-04 -.139E-04
0.548E+02 -.148E+03 -.603E+02 -.527E+02 0.146E+03 0.590E+02 -.212E+01 0.175E+01 0.134E+01 0.436E-05 -.300E-04 0.626E-04
0.822E+02 0.555E+02 -.146E+01 -.846E+02 -.573E+02 0.721E-01 0.238E+01 0.175E+01 0.139E+01 -.145E-04 -.380E-04 -.746E-04
0.116E+03 0.227E+02 -.195E+02 -.116E+03 -.255E+02 0.213E+02 0.991E-01 0.276E+01 -.176E+01 0.374E-05 -.260E-04 -.815E-05
-.208E+02 -.161E+03 0.218E+02 0.223E+02 0.163E+03 -.234E+02 -.156E+01 -.232E+01 0.156E+01 0.846E-05 0.104E-03 -.240E-04
-.566E+02 0.101E+03 0.777E+02 0.581E+02 -.101E+03 -.779E+02 -.138E+01 0.224E+00 0.217E+00 0.144E-03 -.938E-04 -.559E-04
0.144E+02 0.162E+03 -.782E+02 -.146E+02 -.164E+03 0.795E+02 0.259E+00 0.230E+01 -.133E+01 -.196E-04 -.119E-03 0.713E-04
-.458E+02 -.503E+02 -.481E+02 0.436E+02 0.531E+02 0.492E+02 0.215E+01 -.290E+01 -.118E+01 0.512E-04 -.311E-05 -.632E-04
-.388E+02 -.885E+02 -.540E+02 0.371E+02 0.881E+02 0.565E+02 0.168E+01 0.397E+00 -.255E+01 -.462E-04 -.502E-04 -.799E-05
-.205E+03 0.104E+03 0.509E+02 0.207E+03 -.106E+03 -.524E+02 -.212E+01 0.213E+01 0.149E+01 0.190E-04 -.222E-03 -.349E-03
0.522E+02 0.988E+02 0.875E+02 -.541E+02 -.992E+02 -.893E+02 0.203E+01 0.447E+00 0.175E+01 0.465E-03 -.536E-03 -.227E-03
0.741E+02 0.112E+03 -.988E+02 -.756E+02 -.113E+03 0.101E+03 0.144E+01 0.137E+00 -.216E+01 -.364E-03 -.181E-03 -.823E-03
-.836E+02 -.514E+02 0.267E+03 0.119E+03 0.453E+02 -.279E+03 -.351E+02 0.605E+01 0.118E+02 0.503E-04 -.594E-04 -.721E-04
0.771E+02 -.625E+02 -.104E+03 -.844E+02 0.606E+02 0.122E+03 0.727E+01 0.192E+01 -.175E+02 0.177E-04 -.202E-04 -.224E-05
0.650E+02 -.115E+03 0.243E+03 -.311E+02 0.107E+03 -.242E+03 -.339E+02 0.853E+01 -.134E+01 0.149E-04 -.803E-04 -.467E-04
0.234E+03 -.229E+03 -.562E+02 -.219E+03 0.262E+03 0.489E+02 -.157E+02 -.338E+02 0.728E+01 -.514E-04 -.594E-04 0.119E-03
-.828E+01 0.146E+02 0.282E+03 -.121E+02 -.417E+02 -.298E+03 0.204E+02 0.270E+02 0.156E+02 0.948E-04 -.559E-04 -.102E-03
-.218E+03 0.469E+02 -.768E+02 0.224E+03 -.451E+02 0.907E+02 -.676E+01 -.179E+01 -.138E+02 0.421E-04 -.123E-03 -.379E-03
-.895E+02 -.111E+03 0.252E+03 0.807E+02 0.770E+02 -.257E+03 0.882E+01 0.337E+02 0.529E+01 0.229E-04 -.704E-04 -.902E-04
-.305E+03 -.179E+03 -.235E+02 0.331E+03 0.166E+03 -.146E+01 -.261E+02 0.121E+02 0.248E+02 -.918E-04 -.654E-04 0.652E-04
-.564E+01 0.548E+02 -.131E+02 0.513E+01 -.563E+02 0.141E+02 0.371E+00 0.153E+01 -.975E+00 0.445E-04 -.543E-04 -.629E-05
0.948E+02 0.418E+02 -.203E+03 -.934E+02 -.572E+02 0.207E+03 -.131E+01 0.155E+02 -.338E+01 -.595E-05 0.280E-04 0.262E-04
-.176E+01 -.131E+03 0.852E+02 -.138E+02 0.133E+03 -.948E+02 0.157E+02 -.191E+01 0.974E+01 0.395E-04 -.150E-04 -.344E-04
-.374E+02 0.125E+03 0.202E+01 0.362E+02 -.125E+03 -.172E+01 0.123E+01 0.321E+00 -.264E+00 0.131E-03 -.398E-03 -.822E-03
-.670E+02 0.796E+02 -.211E+03 0.536E+02 -.850E+02 0.217E+03 0.133E+02 0.540E+01 -.620E+01 0.237E-03 0.233E-04 -.584E-03
-.728E+02 0.181E+03 0.992E+02 0.593E+02 -.181E+03 -.104E+03 0.135E+02 0.345E+00 0.532E+01 -.102E-03 -.877E-05 -.832E-04
0.439E+02 0.272E+02 -.723E+02 -.456E+02 -.298E+02 0.765E+02 0.163E+01 0.265E+01 -.424E+01 -.129E-04 0.157E-05 0.220E-04
0.862E+01 -.742E+02 -.421E+02 -.744E+01 0.791E+02 0.439E+02 -.118E+01 -.485E+01 -.175E+01 -.979E-05 -.237E-05 0.191E-04
0.444E+02 -.506E+02 0.760E+02 -.504E+02 0.544E+02 -.798E+02 0.602E+01 -.379E+01 0.378E+01 0.347E-04 -.265E-04 0.350E-05
0.269E+02 0.633E+02 -.496E+02 -.277E+02 -.656E+02 0.544E+02 0.767E+00 0.233E+01 -.480E+01 0.874E-05 -.143E-04 -.694E-05
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0.495E+02 0.582E+02 0.412E+02 -.534E+02 -.599E+02 -.445E+02 0.385E+01 0.166E+01 0.330E+01 0.163E-04 -.156E-04 -.185E-05
0.718E+02 0.139E+02 0.470E+02 -.757E+02 -.134E+02 -.507E+02 0.388E+01 -.598E+00 0.368E+01 -.162E-05 -.863E-07 -.119E-05
0.569E+02 0.401E+02 -.477E+02 -.592E+02 -.418E+02 0.522E+02 0.229E+01 0.173E+01 -.451E+01 -.668E-05 0.615E-05 0.119E-04
0.350E+01 0.681E+02 0.274E+02 -.293E+00 -.721E+02 -.291E+02 -.320E+01 0.399E+01 0.173E+01 -.424E-05 0.199E-05 -.374E-05
0.647E+02 -.604E+02 0.924E+02 -.692E+02 0.643E+02 -.978E+02 0.457E+01 -.397E+01 0.555E+01 0.195E-04 -.236E-04 0.309E-05
0.113E+03 0.223E+01 -.441E+02 -.120E+03 -.421E+01 0.473E+02 0.727E+01 0.203E+01 -.323E+01 -.281E-04 -.134E-04 0.328E-04
-.106E+02 -.352E+02 0.490E+02 0.116E+02 0.361E+02 -.520E+02 -.108E+01 -.893E+00 0.288E+01 0.871E-05 0.489E-05 -.709E-05
0.843E+01 -.626E+02 -.283E+02 -.847E+01 0.650E+02 0.303E+02 0.474E-01 -.242E+01 -.192E+01 0.563E-05 0.119E-04 0.112E-04
-.144E+02 0.382E+02 -.930E+01 0.161E+02 -.401E+02 0.110E+02 -.163E+01 0.193E+01 -.168E+01 0.165E-04 -.313E-04 -.116E-04
-.669E+01 0.264E+02 0.552E+02 0.676E+01 -.274E+02 -.582E+02 -.128E+00 0.964E+00 0.291E+01 0.152E-04 -.207E-04 -.312E-05
0.261E+02 0.601E+02 -.212E+01 -.281E+02 -.622E+02 0.889E+00 0.194E+01 0.207E+01 0.123E+01 0.859E-05 -.210E-04 -.463E-05
-.171E+02 0.433E+02 -.318E+02 0.196E+02 -.447E+02 0.330E+02 -.249E+01 0.144E+01 -.123E+01 0.407E-05 -.120E-04 -.157E-04
0.862E+02 -.188E+02 -.260E+02 -.931E+02 0.210E+02 0.248E+02 0.678E+01 -.224E+01 0.115E+01 -.251E-05 0.227E-05 0.134E-04
-.179E+02 -.440E+02 -.784E+02 0.212E+02 0.482E+02 0.831E+02 -.327E+01 -.428E+01 -.470E+01 -.497E-05 0.653E-05 0.527E-06
-.519E+02 -.323E+02 0.590E+02 0.580E+02 0.339E+02 -.630E+02 -.595E+01 -.155E+01 0.381E+01 0.172E-04 0.305E-06 -.184E-04
0.385E+01 -.601E+02 -.588E+02 -.369E+01 0.636E+02 0.650E+02 -.113E+00 -.345E+01 -.623E+01 0.317E-05 0.843E-05 0.134E-04
-.210E+02 -.109E+02 -.854E+02 0.204E+02 0.110E+02 0.907E+02 0.687E+00 -.816E-01 -.522E+01 0.653E-07 0.178E-04 -.647E-06
-.947E+02 0.147E+02 -.731E+01 0.997E+02 -.163E+02 0.650E+01 -.499E+01 0.162E+01 0.802E+00 -.711E-05 -.865E-06 -.108E-04
-.386E+02 -.601E+02 0.789E+02 0.420E+02 0.667E+02 -.823E+02 -.335E+01 -.655E+01 0.340E+01 0.179E-04 0.763E-05 -.238E-04
0.112E+02 -.880E+01 -.832E+02 -.110E+02 0.825E+01 0.886E+02 -.127E+00 0.511E+00 -.537E+01 -.141E-04 0.312E-04 0.888E-05
0.415E+02 0.290E+02 0.299E+00 -.445E+02 -.331E+02 -.221E+01 0.285E+01 0.414E+01 0.202E+01 -.594E-05 -.694E-05 -.131E-04
0.439E+02 -.626E+02 -.782E+01 -.466E+02 0.672E+02 0.660E+01 0.256E+01 -.458E+01 0.123E+01 -.594E-05 0.147E-04 0.688E-05
0.115E+02 -.818E+02 0.141E+02 -.116E+02 0.867E+02 -.162E+02 0.185E+00 -.493E+01 0.210E+01 -.137E-06 -.298E-04 0.192E-04
0.413E+01 -.357E+02 -.732E+02 -.387E+01 0.363E+02 0.786E+02 -.252E+00 -.583E+00 -.532E+01 -.237E-06 -.615E-05 0.148E-04
0.622E+02 -.148E+02 -.234E+00 -.669E+02 0.125E+02 -.840E+00 0.478E+01 0.228E+01 0.105E+01 0.144E-04 0.182E-05 0.150E-04
-.323E+02 -.887E+02 0.879E+02 0.340E+02 0.951E+02 -.931E+02 -.174E+01 -.632E+01 0.515E+01 -.265E-05 -.256E-04 -.159E-04
-.367E+02 -.886E+02 -.742E+02 0.371E+02 0.947E+02 0.805E+02 -.307E+00 -.592E+01 -.606E+01 -.120E-04 0.125E-04 0.457E-04
-.464E+02 0.149E+02 0.516E+02 0.471E+02 -.151E+02 -.546E+02 -.695E+00 0.156E+00 0.298E+01 -.835E-05 -.693E-04 -.452E-05
-.713E+02 0.266E+02 -.192E+02 0.737E+02 -.275E+02 0.209E+02 -.242E+01 0.867E+00 -.171E+01 0.257E-04 -.318E-04 -.103E-03
0.368E+02 0.441E+02 -.285E-01 -.394E+02 -.454E+02 0.103E+01 0.263E+01 0.135E+01 -.980E+00 0.928E-04 -.311E-04 -.640E-04
0.630E+01 0.124E+01 0.525E+02 -.684E+01 0.555E+00 -.549E+02 0.539E+00 -.178E+01 0.250E+01 0.624E-04 -.102E-03 0.374E-04
0.367E+02 -.201E+01 -.281E+02 -.391E+02 0.399E+01 0.283E+02 0.236E+01 -.197E+01 -.236E+00 -.712E-04 0.108E-04 -.957E-04
0.175E+02 0.576E+02 -.248E+02 -.185E+02 -.605E+02 0.251E+02 0.107E+01 0.286E+01 -.373E+00 -.342E-04 -.734E-04 -.126E-03
-.280E+02 -.578E+02 -.547E+02 0.292E+02 0.647E+02 0.563E+02 -.126E+01 -.689E+01 -.159E+01 0.699E-04 0.322E-03 0.264E-04
-.764E+02 0.571E+02 -.452E+02 0.822E+02 -.613E+02 0.467E+02 -.574E+01 0.413E+01 -.152E+01 0.281E-03 -.195E-03 -.753E-06
-.699E+02 0.124E+02 0.656E+02 0.751E+02 -.109E+02 -.705E+02 -.514E+01 -.145E+01 0.488E+01 -.252E-03 -.606E-04 0.249E-03
-.337E+02 0.844E+02 -.314E+02 0.354E+02 -.898E+02 0.355E+02 -.181E+01 0.551E+01 -.415E+01 -.957E-04 0.286E-03 -.215E-03
-----------------------------------------------------------------------------------------------
0.341E+02 -.545E+02 -.328E+02 0.142E-12 0.441E-12 -.192E-12 -.341E+02 0.545E+02 0.329E+02 0.797E-03 -.225E-02 -.369E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.33845 10.55143 4.78041 -0.054142 0.004002 -0.001632
7.88646 7.93311 4.07386 -0.011999 -0.029065 -0.003700
3.98474 9.12833 3.31304 -0.010715 0.006826 0.007775
19.56953 12.79360 7.39826 -0.008808 0.076695 0.007421
16.71674 11.60862 7.58373 -0.006650 -0.085537 -0.058504
17.98003 15.51116 7.37848 0.023249 -0.003388 -0.008390
7.94455 9.79658 4.15730 -0.013096 -0.018180 0.002832
4.93297 10.72158 3.57550 0.031601 -0.074591 0.051686
10.67549 10.80786 5.30473 -0.050717 -0.100020 -0.023362
13.29006 9.48237 5.22044 0.104682 -0.122539 0.049171
11.11424 8.44529 7.17151 0.007004 0.035576 -0.020671
18.37265 11.50867 6.74452 -0.070321 -0.051794 -0.105277
19.43057 14.52063 6.71250 -0.031249 -0.034659 -0.040656
19.21940 8.43713 6.63781 0.058884 -0.058059 -0.048568
17.24954 6.42532 5.56628 0.045971 0.035269 -0.005393
17.10428 7.31682 8.49872 -0.002680 -0.011650 -0.050734
8.30857 10.40453 2.66386 0.020405 0.046637 0.000452
9.12876 10.24186 5.22014 -0.021212 -0.008681 0.010259
5.65692 11.24998 2.16250 -0.078632 0.099022 -0.134161
3.87269 11.93071 4.01052 -0.188715 -0.009319 0.051181
18.13237 11.68018 5.11217 0.063227 -0.054347 0.052142
18.96939 10.00493 7.05665 0.020257 0.055074 0.017700
19.31988 14.27867 5.05735 -0.011670 -0.033280 0.076487
20.83529 15.38599 6.94306 0.003156 -0.153965 -0.205356
11.69932 9.52482 5.91250 -0.136670 0.008954 0.017477
10.23998 9.20047 8.45353 0.077264 0.051810 0.040395
13.81363 11.12823 5.18711 0.106889 -0.002577 0.151089
17.84097 7.41171 6.89646 -0.046820 -0.017490 0.032482
18.15734 7.70122 9.80169 -0.069894 0.066071 -0.014567
18.29064 5.16606 4.99749 -0.034331 -0.070920 0.114753
5.98995 9.98927 5.66348 -0.002294 -0.007744 0.009758
6.58354 11.56791 5.13596 0.002373 0.008219 -0.005580
7.56151 10.86238 2.22564 -0.009193 -0.018822 -0.010418
7.72222 7.46673 5.05629 0.003449 0.015404 0.014304
8.83497 7.54685 3.67143 0.013683 -0.003746 0.004914
7.08450 7.60188 3.39592 -0.000066 -0.011217 0.005934
3.19110 9.26130 2.56273 -0.026380 -0.018450 -0.017045
3.51393 8.78620 4.24850 -0.005279 -0.003042 -0.007011
4.64461 8.32027 2.96328 0.008231 0.015154 -0.003308
5.09438 11.71392 1.51789 0.084946 -0.068229 0.094326
3.01925 11.66111 4.38996 0.118483 0.053871 -0.056825
11.17070 11.21101 3.96469 -0.038602 0.022294 -0.059400
10.65309 11.97173 6.23652 0.009120 0.011492 0.016111
14.09164 8.52726 6.04904 0.032987 -0.029834 0.010260
13.35189 9.01589 3.80084 -0.060485 0.006045 0.002011
10.17506 7.45274 6.57902 -0.022791 -0.026437 -0.002914
12.30754 7.77125 7.75470 0.007680 0.010694 -0.007404
9.29256 9.52618 8.28476 -0.090662 0.000624 -0.029943
10.70871 9.82152 9.11166 0.018372 -0.055116 -0.046122
14.65803 11.33781 4.66184 0.128689 0.136379 -0.148343
13.84375 11.61110 6.08452 0.050084 0.041751 0.010503
19.41922 12.81971 8.49078 0.094848 0.053358 0.043971
20.60746 12.46125 7.22226 -0.029374 -0.018795 -0.006984
18.54736 12.47659 4.72436 0.009872 0.057599 0.011440
16.75373 11.50709 8.67720 0.026975 -0.032043 -0.002395
16.13740 10.76900 7.17168 -0.209482 0.022158 0.101716
16.20171 12.54459 7.33308 -0.083196 0.062427 0.002093
17.95454 16.52243 6.94226 0.018462 -0.018185 -0.018286
18.04727 15.62639 8.47168 0.007749 -0.009167 0.020833
17.01131 15.03610 7.16082 0.045996 -0.039841 -0.020601
19.52219 15.02952 4.47895 0.012864 0.050426 -0.030315
20.84202 16.05290 7.63832 0.013691 0.217080 0.206839
19.55338 8.33646 5.18280 0.018978 -0.010229 0.013237
20.38701 8.01126 7.46110 0.004741 -0.053572 -0.012235
15.99764 5.78422 6.05902 -0.003335 0.012029 0.016821
17.00469 7.27942 4.37016 0.001704 0.014149 0.016605
15.97227 8.28356 8.60868 -0.001082 0.005145 -0.020403
16.60482 5.91941 8.66616 0.032488 0.015136 -0.006415
18.34654 8.67769 10.01448 0.010726 -0.017496 0.016079
18.96985 7.12718 10.00214 0.084819 -0.041278 0.020792
19.02205 5.37311 4.32387 0.040004 0.026137 -0.040335
18.55948 4.38604 5.59653 -0.034067 0.079794 -0.048599
-----------------------------------------------------------------------------------
total drift: 0.008253 -0.028157 0.008215
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4406844027 eV
energy without entropy= -383.4916768031 energy(sigma->0) = -383.45768187
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.180
2 0.672 1.505 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.672 1.495 0.013 2.180
5 0.673 1.511 0.017 2.201
6 0.671 1.502 0.017 2.190
7 0.667 0.962 0.335 1.965
8 0.673 0.961 0.320 1.954
9 0.678 0.963 0.267 1.909
10 0.681 0.989 0.240 1.911
11 0.679 0.981 0.234 1.894
12 0.667 0.965 0.337 1.969
13 0.672 0.956 0.317 1.945
14 0.673 0.965 0.276 1.914
15 0.678 0.979 0.234 1.891
16 0.679 0.978 0.236 1.893
17 1.243 2.950 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.242 2.952 0.010 4.203
20 1.245 2.942 0.010 4.198
21 1.243 2.949 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.948 0.011 4.203
25 0.974 2.197 0.006 3.177
26 0.964 2.233 0.014 3.211
27 0.971 2.227 0.015 3.212
28 0.975 2.191 0.006 3.171
29 0.962 2.242 0.014 3.218
30 0.964 2.232 0.014 3.209
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.160
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 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.157 0.006 0.000 0.163
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 718.831
User time (sec): 642.909
System time (sec): 75.922
Elapsed time (sec): 721.924
Maximum memory used (kb): 1304888.
Average memory used (kb): N/A
Minor page faults: 406408
Major page faults: 0
Voluntary context switches: 13269