iterations/neb0_image03_iter60_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 10:35:20
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.259 0.397 0.267- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.654 0.639 0.498- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.558 0.580 0.505- 57 1.10 55 1.10 56 1.10 12 1.86
6 0.603 0.775 0.497- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.262 0.490 0.272- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.162 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.349- 42 1.48 43 1.50 18 1.65 25 1.74
10 0.441 0.475 0.346- 44 1.49 45 1.49 27 1.73 25 1.74
11 0.368 0.423 0.473- 47 1.49 46 1.50 26 1.73 25 1.75
12 0.614 0.575 0.453- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.651 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.644 0.422 0.448- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.578 0.320 0.376- 66 1.48 65 1.49 30 1.74 28 1.76
16 0.573 0.365 0.571- 68 1.49 67 1.50 29 1.71 28 1.76
17 0.274 0.520 0.172- 33 0.98 7 1.65
18 0.302 0.512 0.342- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.262- 41 0.97 8 1.67
21 0.608 0.583 0.344- 54 0.98 12 1.66
22 0.634 0.500 0.475- 14 1.65 12 1.65
23 0.648 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.768 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.74 11 1.75
26 0.338 0.460 0.559- 49 1.01 48 1.02 11 1.73
27 0.461 0.556 0.348- 51 1.02 50 1.02 10 1.73
28 0.598 0.370 0.465- 14 1.74 16 1.76 15 1.76
29 0.608 0.385 0.656- 69 1.05 70 1.06 16 1.71
30 0.612 0.257 0.338- 72 1.01 71 1.01 15 1.74
31 0.197 0.500 0.373- 1 1.10
32 0.216 0.579 0.337- 1 1.10
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.374 0.332- 2 1.10
35 0.291 0.378 0.240- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.277- 3 1.10
39 0.151 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.584 0.287- 20 0.97
42 0.370 0.562 0.260- 9 1.48
43 0.352 0.599 0.411- 9 1.50
44 0.466 0.424 0.399- 10 1.49
45 0.443 0.455 0.250- 10 1.49
46 0.336 0.374 0.432- 11 1.50
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.477 0.546- 26 1.02
49 0.354 0.492 0.602- 26 1.01
50 0.487 0.568 0.307- 27 1.02
51 0.465 0.579 0.408- 27 1.02
52 0.649 0.640 0.571- 4 1.10
53 0.688 0.621 0.486- 4 1.10
54 0.622 0.624 0.319- 21 0.98
55 0.558 0.573 0.578- 5 1.10
56 0.537 0.540 0.476- 5 1.10
57 0.542 0.628 0.491- 5 1.10
58 0.602 0.826 0.468- 6 1.10
59 0.605 0.781 0.570- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.304- 23 0.97
62 0.698 0.802 0.515- 24 0.97
63 0.655 0.416 0.351- 14 1.49
64 0.683 0.401 0.503- 14 1.49
65 0.536 0.289 0.411- 15 1.49
66 0.570 0.364 0.298- 15 1.48
67 0.535 0.413 0.580- 16 1.50
68 0.556 0.295 0.584- 16 1.49
69 0.614 0.435 0.674- 29 1.05
70 0.636 0.355 0.673- 29 1.06
71 0.637 0.268 0.293- 30 1.01
72 0.621 0.219 0.377- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.208298120 0.528098430 0.313574340
0.259483250 0.397094530 0.266632720
0.129571890 0.457274870 0.215288310
0.653923610 0.638759920 0.498258430
0.558003680 0.579775880 0.505430850
0.602580620 0.775168490 0.497282310
0.261996580 0.490289500 0.271990840
0.161534670 0.536579920 0.233200670
0.353359820 0.540689370 0.348926680
0.441397560 0.474863620 0.346182300
0.367674970 0.423284400 0.472785410
0.614117620 0.574794600 0.452745290
0.650692990 0.725204100 0.453005410
0.643532520 0.421586020 0.447644710
0.578025130 0.320450430 0.376271780
0.572775950 0.365036300 0.570990700
0.273885060 0.520380680 0.172213900
0.302040380 0.511940020 0.341969050
0.185724340 0.562919340 0.138854470
0.126438530 0.597548630 0.262241700
0.608361660 0.583359340 0.343574780
0.634390450 0.500074820 0.475295540
0.647559430 0.713297180 0.342599580
0.697919010 0.767540960 0.469307560
0.387799420 0.477626280 0.390319100
0.338203010 0.460372600 0.558647450
0.461312100 0.555848460 0.348101620
0.597926360 0.369638940 0.465438210
0.607869980 0.384760170 0.656468310
0.612239220 0.256721420 0.337588700
0.196634880 0.500147030 0.372589510
0.216254980 0.579029490 0.337189040
0.248976020 0.543729020 0.143263450
0.253978480 0.373777340 0.332182680
0.291079840 0.377767600 0.239711400
0.232665760 0.380815300 0.221395160
0.103221030 0.464087510 0.165089380
0.113688900 0.440122550 0.277389340
0.151430020 0.416743300 0.191908410
0.166930340 0.586110520 0.096216730
0.097870710 0.584382520 0.286799720
0.370119540 0.561652410 0.260173340
0.351852620 0.599104970 0.411108340
0.466398540 0.424158680 0.398943790
0.443147840 0.454956100 0.250238050
0.336268130 0.373726430 0.432492170
0.407233270 0.388672210 0.512011780
0.306592690 0.476771180 0.546471720
0.353733430 0.491822660 0.601714140
0.487168840 0.568460700 0.307440110
0.464717630 0.578960850 0.408179720
0.649338660 0.639988510 0.571225100
0.688255220 0.621058180 0.485809610
0.622106920 0.623711120 0.319258500
0.558356370 0.572511570 0.578214870
0.537499360 0.539949820 0.475555420
0.542000470 0.628110280 0.491081930
0.601546210 0.825725350 0.468294740
0.604853910 0.780825760 0.570221570
0.570416650 0.750975860 0.482959360
0.654095390 0.750948470 0.304183940
0.697880210 0.802302550 0.514650210
0.654547940 0.416313670 0.350911830
0.682616470 0.401023640 0.502666640
0.536229060 0.289234240 0.410633910
0.569849450 0.363711970 0.297817200
0.534959790 0.413449770 0.579885340
0.556444210 0.295184550 0.584033630
0.614103070 0.434682060 0.673982570
0.636024080 0.354730560 0.672528370
0.636584040 0.268300870 0.293332330
0.621369200 0.218586220 0.377222290
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)
0.20829812 0.52809843 0.31357434
0.25948325 0.39709453 0.26663272
0.12957189 0.45727487 0.21528831
0.65392361 0.63875992 0.49825843
0.55800368 0.57977588 0.50543085
0.60258062 0.77516849 0.49728231
0.26199658 0.49028950 0.27199084
0.16153467 0.53657992 0.23320067
0.35335982 0.54068937 0.34892668
0.44139756 0.47486362 0.34618230
0.36767497 0.42328440 0.47278541
0.61411762 0.57479460 0.45274529
0.65069299 0.72520410 0.45300541
0.64353252 0.42158602 0.44764471
0.57802513 0.32045043 0.37627178
0.57277595 0.36503630 0.57099070
0.27388506 0.52038068 0.17221390
0.30204038 0.51194002 0.34196905
0.18572434 0.56291934 0.13885447
0.12643853 0.59754863 0.26224170
0.60836166 0.58335934 0.34357478
0.63439045 0.50007482 0.47529554
0.64755943 0.71329718 0.34259958
0.69791901 0.76754096 0.46930756
0.38779942 0.47762628 0.39031910
0.33820301 0.46037260 0.55864745
0.46131210 0.55584846 0.34810162
0.59792636 0.36963894 0.46543821
0.60786998 0.38476017 0.65646831
0.61223922 0.25672142 0.33758870
0.19663488 0.50014703 0.37258951
0.21625498 0.57902949 0.33718904
0.24897602 0.54372902 0.14326345
0.25397848 0.37377734 0.33218268
0.29107984 0.37776760 0.23971140
0.23266576 0.38081530 0.22139516
0.10322103 0.46408751 0.16508938
0.11368890 0.44012255 0.27738934
0.15143002 0.41674330 0.19190841
0.16693034 0.58611052 0.09621673
0.09787071 0.58438252 0.28679972
0.37011954 0.56165241 0.26017334
0.35185262 0.59910497 0.41110834
0.46639854 0.42415868 0.39894379
0.44314784 0.45495610 0.25023805
0.33626813 0.37372643 0.43249217
0.40723327 0.38867221 0.51201178
0.30659269 0.47677118 0.54647172
0.35373343 0.49182266 0.60171414
0.48716884 0.56846070 0.30744011
0.46471763 0.57896085 0.40817972
0.64933866 0.63998851 0.57122510
0.68825522 0.62105818 0.48580961
0.62210692 0.62371112 0.31925850
0.55835637 0.57251157 0.57821487
0.53749936 0.53994982 0.47555542
0.54200047 0.62811028 0.49108193
0.60154621 0.82572535 0.46829474
0.60485391 0.78082576 0.57022157
0.57041665 0.75097586 0.48295936
0.65409539 0.75094847 0.30418394
0.69788021 0.80230255 0.51465021
0.65454794 0.41631367 0.35091183
0.68261647 0.40102364 0.50266664
0.53622906 0.28923424 0.41063391
0.56984945 0.36371197 0.29781720
0.53495979 0.41344977 0.57988534
0.55644421 0.29518455 0.58403363
0.61410307 0.43468206 0.67398257
0.63602408 0.35473056 0.67252837
0.63658404 0.26830087 0.29333233
0.62136920 0.21858622 0.37722229
position of ions in cartesian coordinates (Angst):
6.24894360 10.56196860 4.70361510
7.78449750 7.94189060 3.99949080
3.88715670 9.14549740 3.22932465
19.61770830 12.77519840 7.47387645
16.74011040 11.59551760 7.58146275
18.07741860 15.50336980 7.45923465
7.85989740 9.80579000 4.07986260
4.84604010 10.73159840 3.49801005
10.60079460 10.81378740 5.23390020
13.24192680 9.49727240 5.19273450
11.03024910 8.46568800 7.09178115
18.42352860 11.49589200 6.79117935
19.52078970 14.50408200 6.79508115
19.30597560 8.43172040 6.71467065
17.34075390 6.40900860 5.64407670
17.18327850 7.30072600 8.56486050
8.21655180 10.40761360 2.58320850
9.06121140 10.23880040 5.12953575
5.57173020 11.25838680 2.08281705
3.79315590 11.95097260 3.93362550
18.25084980 11.66718680 5.15362170
19.03171350 10.00149640 7.12943310
19.42678290 14.26594360 5.13899370
20.93757030 15.35081920 7.03961340
11.63398260 9.55252560 5.85478650
10.14609030 9.20745200 8.37971175
13.83936300 11.11696920 5.22152430
17.93779080 7.39277880 6.98157315
18.23609940 7.69520340 9.84702465
18.36717660 5.13442840 5.06383050
5.89904640 10.00294060 5.58884265
6.48764940 11.58058980 5.05783560
7.46928060 10.87458040 2.14895175
7.61935440 7.47554680 4.98274020
8.73239520 7.55535200 3.59567100
6.97997280 7.61630600 3.32092740
3.09663090 9.28175020 2.47634070
3.41066700 8.80245100 4.16084010
4.54290060 8.33486600 2.87862615
5.00791020 11.72221040 1.44325095
2.93612130 11.68765040 4.30199580
11.10358620 11.23304820 3.90260010
10.55557860 11.98209940 6.16662510
13.99195620 8.48317360 5.98415685
13.29443520 9.09912200 3.75357075
10.08804390 7.47452860 6.48738255
12.21699810 7.77344420 7.68017670
9.19778070 9.53542360 8.19707580
10.61200290 9.83645320 9.02571210
14.61506520 11.36921400 4.61160165
13.94152890 11.57921700 6.12269580
19.48015980 12.79977020 8.56837650
20.64765660 12.42116360 7.28714415
18.66320760 12.47422240 4.78887750
16.75069110 11.45023140 8.67322305
16.12498080 10.79899640 7.13333130
16.26001410 12.56220560 7.36622895
18.04638630 16.51450700 7.02442110
18.14561730 15.61651520 8.55332355
17.11249950 15.01951720 7.24439040
19.62286170 15.01896940 4.56275910
20.93640630 16.04605100 7.71975315
19.63643820 8.32627340 5.26367745
20.47849410 8.02047280 7.53999960
16.08687180 5.78468480 6.15950865
17.09548350 7.27423940 4.46725800
16.04879370 8.26899540 8.69828010
16.69332630 5.90369100 8.76050445
18.42309210 8.69364120 10.10973855
19.08072240 7.09461120 10.08792555
19.09752120 5.36601740 4.39998495
18.64107600 4.37172440 5.65833435
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2382
Maximum index for augmentation-charges 1424 (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) : 0.1446893E+04 (-0.4419110E+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 = 14159.71085480
-Hartree energ DENC = -19679.84533901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71744275
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00575562
eigenvalues EBANDS = -1102.53422935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1446.89292576 eV
energy without entropy = 1446.89868138 energy(sigma->0) = 1446.89484430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223160E+04 (-0.1147033E+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 = 14159.71085480
-Hartree energ DENC = -19679.84533901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71744275
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05425045
eigenvalues EBANDS = -2325.75389445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.73326672 eV
energy without entropy = 223.67901627 energy(sigma->0) = 223.71518324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5863091E+03 (-0.5831620E+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 = 14159.71085480
-Hartree energ DENC = -19679.84533901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71744275
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03849917
eigenvalues EBANDS = -2912.04721710
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.57580721 eV
energy without entropy = -362.61430638 energy(sigma->0) = -362.58864026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7062342E+02 (-0.7036847E+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 = 14159.71085480
-Hartree energ DENC = -19679.84533901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71744275
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03828764
eigenvalues EBANDS = -2982.67042860
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.19923024 eV
energy without entropy = -433.23751788 energy(sigma->0) = -433.21199279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1595678E+01 (-0.1593046E+01)
number of electron 183.9999884 magnetization
augmentation part 8.2733218 magnetization
Broyden mixing:
rms(total) = 0.42572E+01 rms(broyden)= 0.42548E+01
rms(prec ) = 0.44172E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -19679.84533901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71744275
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03861180
eigenvalues EBANDS = -2984.26643076
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.79490824 eV
energy without entropy = -434.83352004 energy(sigma->0) = -434.80777884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4582071E+02 (-0.1478149E+02)
number of electron 183.9999906 magnetization
augmentation part 6.3785434 magnetization
Broyden mixing:
rms(total) = 0.20803E+01 rms(broyden)= 0.20795E+01
rms(prec ) = 0.21186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1499
1.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20108.14638224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98646575
PAW double counting = 10124.39190651 -9978.89203303
entropy T*S EENTRO = 0.05537008
eigenvalues EBANDS = -2530.32208226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.97419480 eV
energy without entropy = -389.02956488 energy(sigma->0) = -388.99265150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3454358E+01 (-0.1343664E+01)
number of electron 183.9999908 magnetization
augmentation part 6.0904940 magnetization
Broyden mixing:
rms(total) = 0.10394E+01 rms(broyden)= 0.10391E+01
rms(prec ) = 0.10647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
1.2847 1.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20250.30521100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.14792295
PAW double counting = 15017.82830244 -14873.03943593
entropy T*S EENTRO = 0.03127205
eigenvalues EBANDS = -2392.13524744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.51983654 eV
energy without entropy = -385.55110859 energy(sigma->0) = -385.53026056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1463805E+01 (-0.2389347E+00)
number of electron 183.9999907 magnetization
augmentation part 6.1853574 magnetization
Broyden mixing:
rms(total) = 0.43642E+00 rms(broyden)= 0.43633E+00
rms(prec ) = 0.45618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4608
2.2436 1.0694 1.0694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20323.55141367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.13752143
PAW double counting = 17223.35687753 -17078.77748418
entropy T*S EENTRO = 0.04186092
eigenvalues EBANDS = -2321.21595436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.05603194 eV
energy without entropy = -384.09789285 energy(sigma->0) = -384.06998558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5326032E+00 (-0.1873153E+00)
number of electron 183.9999907 magnetization
augmentation part 6.1592379 magnetization
Broyden mixing:
rms(total) = 0.14333E+00 rms(broyden)= 0.14317E+00
rms(prec ) = 0.16168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2987
2.2921 1.0757 0.9136 0.9136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20404.42910783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.24376489
PAW double counting = 18876.77566984 -18732.49475864
entropy T*S EENTRO = 0.02723598
eigenvalues EBANDS = -2243.59879335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52342872 eV
energy without entropy = -383.55066470 energy(sigma->0) = -383.53250738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9624419E-01 (-0.1792714E-01)
number of electron 183.9999907 magnetization
augmentation part 6.1499587 magnetization
Broyden mixing:
rms(total) = 0.93939E-01 rms(broyden)= 0.93878E-01
rms(prec ) = 0.11061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
2.2943 1.1765 0.9619 0.9166 0.9166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20422.17544987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.74974520
PAW double counting = 18981.50891486 -18837.20638252
entropy T*S EENTRO = 0.04477243
eigenvalues EBANDS = -2226.30134503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42718454 eV
energy without entropy = -383.47195697 energy(sigma->0) = -383.44210868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3291973E-01 (-0.9573096E-02)
number of electron 183.9999908 magnetization
augmentation part 6.1460068 magnetization
Broyden mixing:
rms(total) = 0.71169E-01 rms(broyden)= 0.71085E-01
rms(prec ) = 0.88204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1986
2.2180 1.4404 1.0625 1.0625 0.7042 0.7042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20435.57157257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01914893
PAW double counting = 19003.92753869 -18859.58252610
entropy T*S EENTRO = 0.04898191
eigenvalues EBANDS = -2213.18839606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39426481 eV
energy without entropy = -383.44324672 energy(sigma->0) = -383.41059211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7947444E-02 (-0.8314479E-02)
number of electron 183.9999907 magnetization
augmentation part 6.1483698 magnetization
Broyden mixing:
rms(total) = 0.91672E-01 rms(broyden)= 0.91478E-01
rms(prec ) = 0.10533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1327
2.1536 1.7523 1.0490 1.0490 0.7917 0.7917 0.3414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20448.01474452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21396894
PAW double counting = 18988.40081575 -18844.01274482
entropy T*S EENTRO = 0.05402149
eigenvalues EBANDS = -2200.98019460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38631737 eV
energy without entropy = -383.44033886 energy(sigma->0) = -383.40432453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1695631E-01 (-0.1321362E-01)
number of electron 183.9999906 magnetization
augmentation part 6.1429377 magnetization
Broyden mixing:
rms(total) = 0.73053E-01 rms(broyden)= 0.72827E-01
rms(prec ) = 0.85939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1002
2.1154 1.8661 1.1197 1.1197 0.8773 0.8773 0.4131 0.4131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20456.59495016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38147715
PAW double counting = 18988.02770302 -18843.62302041
entropy T*S EENTRO = 0.05395451
eigenvalues EBANDS = -2192.56708556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36936106 eV
energy without entropy = -383.42331557 energy(sigma->0) = -383.38734590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.8230906E-02 (-0.9435339E-02)
number of electron 183.9999907 magnetization
augmentation part 6.1422192 magnetization
Broyden mixing:
rms(total) = 0.49101E-01 rms(broyden)= 0.48823E-01
rms(prec ) = 0.59328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1145
2.3613 2.3613 1.1007 1.1007 0.7823 0.7831 0.7831 0.3791 0.3791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20466.38224021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53762307
PAW double counting = 18982.96604641 -18838.54005987
entropy T*S EENTRO = 0.05087407
eigenvalues EBANDS = -2182.94593401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36113015 eV
energy without entropy = -383.41200423 energy(sigma->0) = -383.37808818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1506205E-02 (-0.2257395E-02)
number of electron 183.9999907 magnetization
augmentation part 6.1432659 magnetization
Broyden mixing:
rms(total) = 0.58453E-01 rms(broyden)= 0.58359E-01
rms(prec ) = 0.66752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1521
2.7303 2.7303 1.0973 1.0973 0.9343 0.8965 0.8965 0.4522 0.3429 0.3429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20477.59772479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68927755
PAW double counting = 18963.55114321 -18819.09615814
entropy T*S EENTRO = 0.05175689
eigenvalues EBANDS = -2171.91047906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35962395 eV
energy without entropy = -383.41138084 energy(sigma->0) = -383.37687625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3097623E-02 (-0.8700649E-03)
number of electron 183.9999907 magnetization
augmentation part 6.1406694 magnetization
Broyden mixing:
rms(total) = 0.32028E-01 rms(broyden)= 0.31960E-01
rms(prec ) = 0.37834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1594
3.2172 2.4963 1.1122 1.1122 1.0621 0.9666 0.9666 0.5560 0.5560 0.3541
0.3541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20490.49003608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.87154525
PAW double counting = 18948.01853605 -18803.54192412
entropy T*S EENTRO = 0.04885671
eigenvalues EBANDS = -2159.21606453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35652633 eV
energy without entropy = -383.40538304 energy(sigma->0) = -383.37281190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6812927E-02 (-0.6845378E-03)
number of electron 183.9999907 magnetization
augmentation part 6.1390412 magnetization
Broyden mixing:
rms(total) = 0.18804E-01 rms(broyden)= 0.18698E-01
rms(prec ) = 0.23467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
3.5806 2.4825 1.2154 1.2154 1.0150 1.0150 0.9593 0.9593 0.5644 0.5644
0.3486 0.3486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20498.01719900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95497084
PAW double counting = 18942.62638307 -18798.14770920
entropy T*S EENTRO = 0.05045868
eigenvalues EBANDS = -2151.78280405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36333925 eV
energy without entropy = -383.41379794 energy(sigma->0) = -383.38015881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9252323E-02 (-0.3492018E-03)
number of electron 183.9999907 magnetization
augmentation part 6.1381452 magnetization
Broyden mixing:
rms(total) = 0.17420E-01 rms(broyden)= 0.17367E-01
rms(prec ) = 0.20960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2905
4.3720 2.3562 2.3562 1.1218 1.1218 0.9806 0.9806 0.8383 0.8383 0.5548
0.5548 0.3505 0.3505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20504.53081946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99435353
PAW double counting = 18928.57298778 -18784.08918177
entropy T*S EENTRO = 0.04897212
eigenvalues EBANDS = -2145.32146417
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37259158 eV
energy without entropy = -383.42156370 energy(sigma->0) = -383.38891562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1163441E-01 (-0.3500677E-03)
number of electron 183.9999907 magnetization
augmentation part 6.1372385 magnetization
Broyden mixing:
rms(total) = 0.20561E-01 rms(broyden)= 0.20500E-01
rms(prec ) = 0.22570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
4.9297 2.5774 2.3753 1.0204 1.0204 1.0872 1.0872 1.0415 0.7981 0.7981
0.5520 0.5520 0.3506 0.3506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20511.95461420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03739763
PAW double counting = 18921.57858483 -18777.09552585
entropy T*S EENTRO = 0.04985995
eigenvalues EBANDS = -2137.95248874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38422598 eV
energy without entropy = -383.43408594 energy(sigma->0) = -383.40084597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5992683E-02 (-0.1123115E-03)
number of electron 183.9999907 magnetization
augmentation part 6.1383219 magnetization
Broyden mixing:
rms(total) = 0.12892E-01 rms(broyden)= 0.12868E-01
rms(prec ) = 0.14412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3264
5.2615 2.6572 2.4221 1.1993 1.1447 1.1447 1.0603 1.0603 0.8014 0.8014
0.5792 0.5316 0.5316 0.3506 0.3506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20514.39743821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03811828
PAW double counting = 18918.46016651 -18773.97509838
entropy T*S EENTRO = 0.05006130
eigenvalues EBANDS = -2135.51858855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39021867 eV
energy without entropy = -383.44027997 energy(sigma->0) = -383.40690577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5352676E-02 (-0.5926793E-04)
number of electron 183.9999907 magnetization
augmentation part 6.1381246 magnetization
Broyden mixing:
rms(total) = 0.64178E-02 rms(broyden)= 0.63981E-02
rms(prec ) = 0.73349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3843
6.0170 2.8521 2.3895 1.3797 1.1783 1.1783 1.0987 1.0987 0.7844 0.7844
0.7948 0.7948 0.5486 0.5486 0.3505 0.3505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20515.58261915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03570876
PAW double counting = 18921.95960530 -18777.47418870
entropy T*S EENTRO = 0.04971948
eigenvalues EBANDS = -2134.33635742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39557134 eV
energy without entropy = -383.44529082 energy(sigma->0) = -383.41214450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4003307E-02 (-0.1892234E-04)
number of electron 183.9999907 magnetization
augmentation part 6.1380246 magnetization
Broyden mixing:
rms(total) = 0.49373E-02 rms(broyden)= 0.49271E-02
rms(prec ) = 0.56115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4264
6.6737 2.9757 2.4243 1.4447 1.4447 1.1998 1.0522 1.0522 0.8326 0.8326
0.8668 0.8668 0.7904 0.5459 0.5459 0.3505 0.3505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20516.57616963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03244208
PAW double counting = 18924.03973066 -18779.55314901
entropy T*S EENTRO = 0.04948100
eigenvalues EBANDS = -2133.34447014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39957465 eV
energy without entropy = -383.44905565 energy(sigma->0) = -383.41606832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3705020E-02 (-0.1920668E-04)
number of electron 183.9999907 magnetization
augmentation part 6.1382407 magnetization
Broyden mixing:
rms(total) = 0.30560E-02 rms(broyden)= 0.30444E-02
rms(prec ) = 0.35774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4646
7.1110 3.3554 2.3539 2.0288 1.2795 1.2795 1.0542 1.0542 0.9845 0.9845
0.7905 0.7905 0.7508 0.7508 0.5465 0.5465 0.3505 0.3505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20517.09883891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02688738
PAW double counting = 18927.23521479 -18782.74792934
entropy T*S EENTRO = 0.04947549
eigenvalues EBANDS = -2132.82064947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40327967 eV
energy without entropy = -383.45275516 energy(sigma->0) = -383.41977150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2584270E-02 (-0.1894782E-04)
number of electron 183.9999907 magnetization
augmentation part 6.1381141 magnetization
Broyden mixing:
rms(total) = 0.35426E-02 rms(broyden)= 0.35315E-02
rms(prec ) = 0.38745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4556
7.4071 3.3920 2.2327 2.2327 1.3036 1.3036 1.1224 1.1224 0.9091 0.9091
0.8340 0.8340 0.7705 0.7705 0.7195 0.5458 0.5458 0.3505 0.3505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20517.32435441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02179402
PAW double counting = 18930.27749714 -18785.79015972
entropy T*S EENTRO = 0.04928950
eigenvalues EBANDS = -2132.59249086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40586394 eV
energy without entropy = -383.45515344 energy(sigma->0) = -383.42229377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.6561874E-03 (-0.2119660E-05)
number of electron 183.9999907 magnetization
augmentation part 6.1379816 magnetization
Broyden mixing:
rms(total) = 0.28513E-02 rms(broyden)= 0.28505E-02
rms(prec ) = 0.31481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5288
7.4892 3.9666 2.4480 2.4480 1.9424 1.3868 1.0144 1.0144 1.0341 1.0341
0.9226 0.9226 0.8290 0.8290 0.7504 0.7504 0.5467 0.5467 0.3505 0.3505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20517.40698775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02109730
PAW double counting = 18929.96900046 -18785.48161630
entropy T*S EENTRO = 0.04929865
eigenvalues EBANDS = -2132.50987289
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40652013 eV
energy without entropy = -383.45581878 energy(sigma->0) = -383.42295301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1390819E-02 (-0.9281819E-05)
number of electron 183.9999907 magnetization
augmentation part 6.1377785 magnetization
Broyden mixing:
rms(total) = 0.26026E-02 rms(broyden)= 0.26003E-02
rms(prec ) = 0.29355E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5321
7.6913 4.5080 2.5483 2.5483 1.5651 1.5651 1.0901 1.0901 0.9271 0.9271
1.0788 0.9248 0.9248 0.7746 0.7746 0.3505 0.3505 0.5463 0.5463 0.7212
0.7212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20517.47441380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01893542
PAW double counting = 18930.14948978 -18785.66252853
entropy T*S EENTRO = 0.04928420
eigenvalues EBANDS = -2132.44123842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40791095 eV
energy without entropy = -383.45719515 energy(sigma->0) = -383.42433901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2568246E-03 (-0.1076784E-05)
number of electron 183.9999907 magnetization
augmentation part 6.1378242 magnetization
Broyden mixing:
rms(total) = 0.12404E-02 rms(broyden)= 0.12374E-02
rms(prec ) = 0.13838E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5423
7.9542 4.6667 2.5529 2.5529 1.5967 1.5967 1.0732 1.0732 1.1676 1.0590
1.0590 0.9608 0.9608 0.3505 0.3505 0.7574 0.7574 0.5464 0.5464 0.8146
0.8146 0.7186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20517.50862412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01821498
PAW double counting = 18929.98977747 -18785.50280676
entropy T*S EENTRO = 0.04935910
eigenvalues EBANDS = -2132.40664882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40816777 eV
energy without entropy = -383.45752687 energy(sigma->0) = -383.42462080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1488004E-03 (-0.7932557E-06)
number of electron 183.9999907 magnetization
augmentation part 6.1379009 magnetization
Broyden mixing:
rms(total) = 0.65672E-03 rms(broyden)= 0.65455E-03
rms(prec ) = 0.74464E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5625
8.1256 4.8731 2.6112 2.6112 1.7719 1.7719 1.0886 1.0886 1.2484 1.0255
1.0255 1.0832 1.0832 0.3505 0.3505 0.7689 0.7689 0.8466 0.8466 0.5464
0.5464 0.7521 0.7521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20517.54591379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01811071
PAW double counting = 18929.65672413 -18785.16971904
entropy T*S EENTRO = 0.04937797
eigenvalues EBANDS = -2132.36945695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40831657 eV
energy without entropy = -383.45769454 energy(sigma->0) = -383.42477589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2003430E-03 (-0.5408532E-06)
number of electron 183.9999907 magnetization
augmentation part 6.1378879 magnetization
Broyden mixing:
rms(total) = 0.22619E-03 rms(broyden)= 0.22168E-03
rms(prec ) = 0.28108E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5913
8.4144 5.2771 2.7986 2.5189 1.8862 1.8862 1.3505 1.3505 1.0947 1.0947
1.0120 1.0120 0.3505 0.3505 0.9616 0.9616 0.7673 0.7673 0.8401 0.8401
0.5464 0.5464 0.8090 0.7553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20517.57807871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01844964
PAW double counting = 18929.08629523 -18784.59938654
entropy T*S EENTRO = 0.04938210
eigenvalues EBANDS = -2132.33773903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40851691 eV
energy without entropy = -383.45789901 energy(sigma->0) = -383.42497761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1155554E-03 (-0.4391711E-06)
number of electron 183.9999907 magnetization
augmentation part 6.1378950 magnetization
Broyden mixing:
rms(total) = 0.49507E-03 rms(broyden)= 0.49363E-03
rms(prec ) = 0.54498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6180
8.5044 5.5993 3.0599 2.3629 2.3629 1.6927 1.6927 1.0938 1.0938 1.2384
1.2384 1.0297 1.0297 0.3505 0.3505 0.5464 0.5464 0.7735 0.7735 0.8911
0.8911 0.8826 0.8826 0.7817 0.7817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20517.59889548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01841766
PAW double counting = 18928.83798751 -18784.35110071
entropy T*S EENTRO = 0.04940110
eigenvalues EBANDS = -2132.31700294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40863247 eV
energy without entropy = -383.45803357 energy(sigma->0) = -383.42509950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6594752E-04 (-0.2229661E-06)
number of electron 183.9999907 magnetization
augmentation part 6.1378919 magnetization
Broyden mixing:
rms(total) = 0.42188E-03 rms(broyden)= 0.42184E-03
rms(prec ) = 0.46008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6552
8.6232 5.9088 3.1267 2.7239 2.2513 2.2513 1.4426 1.4426 1.5086 1.0839
1.0839 1.0161 1.0161 0.3505 0.3505 0.5464 0.5464 0.7701 0.7701 1.0394
0.9861 0.9861 0.8532 0.8532 0.7525 0.7525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20517.60962785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01853308
PAW double counting = 18928.83472796 -18784.34783246
entropy T*S EENTRO = 0.04940136
eigenvalues EBANDS = -2132.30646091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40869842 eV
energy without entropy = -383.45809978 energy(sigma->0) = -383.42516554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3735659E-04 (-0.1702681E-06)
number of electron 183.9999907 magnetization
augmentation part 6.1378908 magnetization
Broyden mixing:
rms(total) = 0.10174E-03 rms(broyden)= 0.98921E-04
rms(prec ) = 0.10937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6705
8.6905 6.1184 3.5951 2.9054 2.4272 1.9319 1.5979 1.5979 1.0837 1.0837
1.2812 1.2812 1.0389 1.0389 0.3505 0.3505 0.5464 0.5464 0.7698 0.7698
0.8840 0.8840 0.9735 0.8780 0.8780 0.8002 0.8002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20517.61625924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01845273
PAW double counting = 18928.95252796 -18784.46559495
entropy T*S EENTRO = 0.04939181
eigenvalues EBANDS = -2132.29981446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40873577 eV
energy without entropy = -383.45812758 energy(sigma->0) = -383.42519971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1043573E-04 (-0.8183645E-07)
number of electron 183.9999907 magnetization
augmentation part 6.1378944 magnetization
Broyden mixing:
rms(total) = 0.11089E-03 rms(broyden)= 0.11063E-03
rms(prec ) = 0.12126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6571
8.7148 6.2897 3.6891 2.5590 2.5590 1.9136 1.9136 1.3561 1.3561 1.0598
1.0598 1.2035 1.2035 1.0262 1.0262 1.1543 0.3505 0.3505 0.5464 0.5464
0.7695 0.7695 0.8612 0.8612 0.8681 0.8681 0.7620 0.7620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20517.62069567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01844955
PAW double counting = 18928.90619481 -18784.41926389
entropy T*S EENTRO = 0.04939279
eigenvalues EBANDS = -2132.29538420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40874621 eV
energy without entropy = -383.45813900 energy(sigma->0) = -383.42521047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2860554E-05 (-0.2611998E-07)
number of electron 183.9999907 magnetization
augmentation part 6.1378944 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14159.71085480
-Hartree energ DENC = -20517.61997285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01843952
PAW double counting = 18928.92206097 -18784.43513208
entropy T*S EENTRO = 0.04939000
eigenvalues EBANDS = -2132.29609503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40874907 eV
energy without entropy = -383.45813907 energy(sigma->0) = -383.42521240
--------------------------------------------------------------------------------------------------------
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 -57.5571 2 -57.4027 3 -57.9610 4 -57.6609 5 -57.5559
6 -58.0441 7 -93.0516 8 -93.4972 9 -93.0334 10 -92.7692
11 -92.7839 12 -93.1674 13 -93.5870 14 -93.1408 15 -92.8594
16 -92.7937 17 -79.3618 18 -79.7179 19 -80.4192 20 -80.2205
21 -79.5518 22 -79.7952 23 -80.4915 24 -80.2814 25 -71.9988
26 -72.2231 27 -72.2300 28 -71.9430 29 -72.2693 30 -72.3338
31 -41.6843 32 -41.5908 33 -43.3881 34 -41.1927 35 -41.1581
36 -41.2529 37 -41.7679 38 -41.7992 39 -41.7272 40 -44.7404
41 -44.6635 42 -39.7518 43 -39.7156 44 -39.7276 45 -39.7478
46 -39.6883 47 -39.7727 48 -42.8892 49 -42.9570 50 -42.8819
51 -42.9398 52 -41.7927 53 -41.6878 54 -43.6322 55 -41.3743
56 -41.3130 57 -41.4464 58 -41.8259 59 -41.8582 60 -41.7989
61 -44.8389 62 -44.6822 63 -39.9399 64 -39.8299 65 -39.8616
66 -39.9127 67 -39.7206 68 -39.8081 69 -42.6930 70 -42.5793
71 -43.0763 72 -43.1916
E-fermi : -5.2091 XC(G=0): -1.0354 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0497 2.00000
2 -24.9896 2.00000
3 -24.4897 2.00000
4 -24.4346 2.00000
5 -24.1724 2.00000
6 -24.0551 2.00000
7 -23.6623 2.00000
8 -23.5328 2.00000
9 -20.5444 2.00000
10 -20.5292 2.00000
11 -20.3275 2.00000
12 -20.2187 2.00000
13 -19.5656 2.00000
14 -19.4995 2.00000
15 -17.3038 2.00000
16 -17.2188 2.00000
17 -16.8168 2.00000
18 -16.6919 2.00000
19 -16.4036 2.00000
20 -16.2599 2.00000
21 -13.7120 2.00000
22 -13.5784 2.00000
23 -13.3704 2.00000
24 -13.2293 2.00000
25 -12.8139 2.00000
26 -12.7550 2.00000
27 -12.5303 2.00000
28 -12.4799 2.00000
29 -12.2948 2.00000
30 -12.1238 2.00000
31 -11.7447 2.00000
32 -11.6085 2.00000
33 -11.5183 2.00000
34 -11.3144 2.00000
35 -11.2765 2.00000
36 -11.1165 2.00000
37 -10.5690 2.00000
38 -10.5336 2.00000
39 -10.2684 2.00000
40 -10.1718 2.00000
41 -10.0124 2.00000
42 -9.9189 2.00000
43 -9.8452 2.00000
44 -9.7782 2.00000
45 -9.6486 2.00000
46 -9.6316 2.00000
47 -9.5500 2.00000
48 -9.4918 2.00000
49 -9.4413 2.00000
50 -9.3564 2.00000
51 -9.2840 2.00000
52 -9.1949 2.00000
53 -9.1353 2.00000
54 -9.0784 2.00000
55 -9.0617 2.00000
56 -8.9365 2.00000
57 -8.7898 2.00000
58 -8.7084 2.00000
59 -8.6284 2.00000
60 -8.6220 2.00000
61 -8.4985 2.00000
62 -8.4557 2.00000
63 -8.2474 2.00000
64 -8.2005 2.00000
65 -8.0830 2.00000
66 -8.0502 2.00000
67 -7.9205 2.00000
68 -7.8994 2.00000
69 -7.8481 2.00000
70 -7.7912 2.00000
71 -7.5445 2.00000
72 -7.4808 2.00000
73 -7.4547 2.00000
74 -7.3480 2.00000
75 -7.2126 2.00000
76 -7.1210 2.00000
77 -7.0801 2.00000
78 -7.0098 2.00000
79 -6.8887 2.00000
80 -6.8279 2.00000
81 -6.7956 2.00000
82 -6.7213 2.00000
83 -6.6916 2.00000
84 -6.5623 2.00000
85 -6.1105 2.00000
86 -6.0438 2.00000
87 -5.9360 2.00000
88 -5.8911 2.00002
89 -5.4231 2.06192
90 -5.3969 2.03523
91 -5.3744 1.99313
92 -5.3462 1.90971
93 -0.8421 -0.00000
94 -0.7554 -0.00000
95 -0.4173 -0.00000
96 -0.3355 -0.00000
97 -0.2122 -0.00000
98 -0.1191 -0.00000
99 -0.0541 -0.00000
100 -0.0293 -0.00000
101 0.1538 0.00000
102 0.2372 0.00000
103 0.2740 0.00000
104 0.3317 0.00000
105 0.3821 0.00000
106 0.3919 0.00000
107 0.5116 0.00000
108 0.5197 0.00000
109 0.5434 0.00000
110 0.6122 0.00000
111 0.6288 0.00000
112 0.6485 0.00000
113 0.6772 0.00000
114 0.6998 0.00000
115 0.7501 0.00000
116 0.7688 0.00000
117 0.7987 0.00000
118 0.8138 0.00000
119 0.8336 0.00000
120 0.8506 0.00000
121 0.9018 0.00000
122 0.9173 0.00000
123 0.9309 0.00000
124 1.0415 0.00000
125 1.0626 0.00000
126 1.0792 0.00000
127 1.0897 0.00000
128 1.1157 0.00000
129 1.1669 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.432
-0.004 -0.006 8.443 -0.003 0.005 -18.656 0.005 -0.010
-0.010 -0.014 -0.003 8.438 -0.002 0.005 -18.648 0.003
0.004 0.005 0.005 -0.002 8.432 -0.010 0.003 -18.634
total augmentation occupancy for first ion, spin component: 1
7.263 -3.079 0.106 0.200 -0.043 0.016 0.031 -0.007
-3.079 1.333 -0.080 -0.159 0.039 -0.009 -0.017 0.004
0.106 -0.080 1.591 0.000 -0.006 0.137 -0.003 0.005
0.200 -0.159 0.000 1.588 0.003 -0.003 0.131 -0.002
-0.043 0.039 -0.006 0.003 1.603 0.005 -0.002 0.124
0.016 -0.009 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4980.86478 3839.65020 5339.18317 628.11928 -447.64353 1332.00940
Hartree 6973.39574 5967.10928 7577.11597 533.13539 -379.28904 1294.54505
E(xc) -723.65272 -723.88395 -723.77053 0.23266 -0.25980 -0.12901
Local -13945.80888-11795.83019-14884.76344 -1154.75249 806.05391 -2630.35590
n-local -64.84495 -62.08261 -63.69940 -0.11669 -0.24192 -1.52520
augment 10.94141 10.12676 10.04609 -0.28213 1.44840 0.00067
Kinetic 2745.00169 2739.44567 2722.53510 -5.34766 18.86058 5.78485
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3401780 -12.7020867 -10.5902873 0.9883656 -1.0713968 0.3298638
in kB -2.0187751 -2.2612217 -1.8852798 0.1759485 -0.1907297 0.0587223
external PRESSURE = -2.0550922 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
-----------------------------------------------------------------------------------------------
0.949E+02 -.315E+02 -.106E+03 -.938E+02 0.300E+02 0.103E+03 -.114E+01 0.143E+01 0.332E+01 -.444E-04 0.392E-05 0.195E-05
0.560E+02 0.183E+03 0.236E+02 -.557E+02 -.180E+03 -.232E+02 -.321E+00 -.301E+01 -.380E+00 0.106E-04 -.584E-04 -.108E-03
0.152E+03 0.111E+03 0.253E+02 -.151E+03 -.109E+03 -.250E+02 -.178E+01 -.253E+01 -.248E+00 0.327E-05 0.416E-04 0.151E-05
-.130E+03 -.287E+02 -.102E+03 0.128E+03 0.289E+02 0.995E+02 0.249E+01 -.159E+00 0.263E+01 -.726E-04 -.872E-04 -.348E-04
0.799E+02 -.565E+02 -.972E+02 -.770E+02 0.561E+02 0.961E+02 -.295E+01 0.353E+00 0.108E+01 -.953E-04 -.725E-04 -.981E-04
0.550E+02 -.148E+03 -.603E+02 -.528E+02 0.146E+03 0.590E+02 -.217E+01 0.170E+01 0.136E+01 -.187E-04 -.161E-03 0.627E-04
0.799E+02 0.538E+02 -.332E+01 -.824E+02 -.557E+02 0.174E+01 0.237E+01 0.188E+01 0.160E+01 -.239E-04 -.609E-05 -.116E-03
0.115E+03 0.231E+02 -.197E+02 -.115E+03 -.259E+02 0.215E+02 0.430E-01 0.280E+01 -.178E+01 -.237E-04 -.221E-04 0.112E-04
-.244E+02 -.161E+03 0.233E+02 0.260E+02 0.163E+03 -.247E+02 -.163E+01 -.224E+01 0.144E+01 0.324E-03 0.286E-03 -.277E-03
-.562E+02 0.986E+02 0.763E+02 0.578E+02 -.993E+02 -.770E+02 -.162E+01 0.748E+00 0.511E+00 0.700E-03 0.491E-03 -.147E-03
0.132E+02 0.161E+03 -.767E+02 -.135E+02 -.164E+03 0.780E+02 0.180E+00 0.208E+01 -.115E+01 0.534E-03 -.368E-03 -.543E-03
-.364E+02 -.495E+02 -.478E+02 0.344E+02 0.522E+02 0.486E+02 0.198E+01 -.280E+01 -.792E+00 -.812E-04 -.603E-04 -.805E-04
-.377E+02 -.891E+02 -.545E+02 0.359E+02 0.886E+02 0.571E+02 0.188E+01 0.572E+00 -.256E+01 -.646E-04 -.148E-03 -.129E-04
-.203E+03 0.102E+03 0.499E+02 0.206E+03 -.104E+03 -.515E+02 -.219E+01 0.227E+01 0.166E+01 -.180E-03 -.201E-03 -.289E-04
0.526E+02 0.976E+02 0.863E+02 -.548E+02 -.978E+02 -.879E+02 0.222E+01 0.113E+00 0.189E+01 0.143E-03 0.103E-03 0.125E-03
0.803E+02 0.112E+03 -.972E+02 -.812E+02 -.112E+03 0.995E+02 0.777E+00 0.718E-01 -.241E+01 0.139E-03 0.238E-04 -.316E-03
-.864E+02 -.501E+02 0.266E+03 0.121E+03 0.438E+02 -.278E+03 -.348E+02 0.642E+01 0.122E+02 0.730E-04 -.340E-04 -.880E-04
0.715E+02 -.597E+02 -.989E+02 -.785E+02 0.573E+02 0.116E+03 0.694E+01 0.234E+01 -.169E+02 -.114E-04 0.142E-03 -.375E-03
0.622E+02 -.114E+03 0.242E+03 -.283E+02 0.106E+03 -.241E+03 -.340E+02 0.867E+01 -.129E+01 0.283E-04 -.132E-03 -.684E-05
0.230E+03 -.229E+03 -.566E+02 -.214E+03 0.263E+03 0.496E+02 -.162E+02 -.337E+02 0.693E+01 0.347E-04 -.148E-03 0.112E-03
-.119E+02 0.180E+02 0.285E+03 -.716E+01 -.456E+02 -.302E+03 0.191E+02 0.275E+02 0.168E+02 -.122E-03 -.156E-03 -.115E-03
-.209E+03 0.468E+02 -.796E+02 0.216E+03 -.450E+02 0.938E+02 -.663E+01 -.193E+01 -.143E+02 -.125E-03 -.224E-03 -.107E-03
-.910E+02 -.111E+03 0.251E+03 0.827E+02 0.774E+02 -.256E+03 0.818E+01 0.338E+02 0.529E+01 -.486E-04 -.254E-03 -.874E-04
-.305E+03 -.175E+03 -.283E+02 0.331E+03 0.161E+03 0.489E+01 -.266E+02 0.132E+02 0.235E+02 -.195E-03 -.245E-03 -.134E-04
-.103E+02 0.493E+02 -.114E+02 0.103E+02 -.506E+02 0.123E+02 0.236E-01 0.122E+01 -.901E+00 0.674E-03 0.188E-03 -.493E-03
0.943E+02 0.432E+02 -.202E+03 -.932E+02 -.592E+02 0.206E+03 -.118E+01 0.160E+02 -.392E+01 0.167E-03 0.331E-03 -.124E-03
-.399E+01 -.125E+03 0.746E+02 -.109E+02 0.127E+03 -.818E+02 0.150E+02 -.121E+01 0.725E+01 0.104E-03 0.319E-03 -.271E-03
-.369E+02 0.125E+03 0.231E+01 0.361E+02 -.126E+03 -.211E+01 0.782E+00 0.536E+00 -.416E+00 0.584E-04 -.410E-04 -.551E-04
-.702E+02 0.772E+02 -.211E+03 0.593E+02 -.821E+02 0.216E+03 0.127E+02 0.514E+01 -.414E+01 -.134E-05 0.826E-05 -.296E-03
-.683E+02 0.179E+03 0.996E+02 0.540E+02 -.180E+03 -.106E+03 0.139E+02 0.119E+01 0.582E+01 -.103E-03 0.275E-03 0.121E-03
0.434E+02 0.269E+02 -.723E+02 -.450E+02 -.296E+02 0.765E+02 0.163E+01 0.263E+01 -.425E+01 -.259E-04 0.949E-05 0.998E-05
0.802E+01 -.741E+02 -.421E+02 -.687E+01 0.789E+02 0.439E+02 -.115E+01 -.486E+01 -.175E+01 -.125E-04 0.117E-05 0.853E-05
0.433E+02 -.511E+02 0.752E+02 -.492E+02 0.549E+02 -.788E+02 0.594E+01 -.382E+01 0.370E+01 0.110E-04 -.420E-05 -.188E-04
0.265E+02 0.631E+02 -.497E+02 -.273E+02 -.654E+02 0.545E+02 0.770E+00 0.232E+01 -.479E+01 -.473E-05 -.214E-04 -.290E-04
-.365E+02 0.604E+02 0.333E+02 0.411E+02 -.624E+02 -.352E+02 -.464E+01 0.192E+01 0.198E+01 0.150E-04 -.236E-04 -.291E-04
0.493E+02 0.579E+02 0.410E+02 -.531E+02 -.595E+02 -.443E+02 0.385E+01 0.163E+01 0.330E+01 0.117E-04 -.161E-04 -.194E-04
0.714E+02 0.136E+02 0.472E+02 -.752E+02 -.130E+02 -.509E+02 0.387E+01 -.610E+00 0.369E+01 0.454E-06 0.568E-05 -.357E-05
0.568E+02 0.400E+02 -.474E+02 -.591E+02 -.417E+02 0.520E+02 0.232E+01 0.173E+01 -.450E+01 -.737E-05 0.115E-04 0.151E-04
0.331E+01 0.681E+02 0.275E+02 -.111E+00 -.721E+02 -.292E+02 -.318E+01 0.401E+01 0.174E+01 0.119E-05 0.820E-05 -.698E-05
0.647E+02 -.606E+02 0.923E+02 -.694E+02 0.646E+02 -.979E+02 0.464E+01 -.402E+01 0.558E+01 0.324E-05 -.137E-04 -.168E-04
0.113E+03 0.165E+01 -.433E+02 -.121E+03 -.364E+01 0.465E+02 0.740E+01 0.201E+01 -.318E+01 -.894E-05 -.135E-04 0.295E-04
-.119E+02 -.355E+02 0.484E+02 0.130E+02 0.365E+02 -.513E+02 -.108E+01 -.929E+00 0.286E+01 0.111E-03 0.303E-04 -.137E-04
0.809E+01 -.624E+02 -.279E+02 -.817E+01 0.648E+02 0.297E+02 0.866E-01 -.241E+01 -.190E+01 0.747E-04 0.586E-04 -.431E-04
-.150E+02 0.403E+02 -.845E+01 0.166E+02 -.425E+02 0.102E+02 -.157E+01 0.211E+01 -.163E+01 0.722E-04 0.479E-04 -.562E-04
-.724E+01 0.244E+02 0.556E+02 0.730E+01 -.252E+02 -.586E+02 -.104E+00 0.826E+00 0.296E+01 0.882E-04 0.590E-04 0.211E-04
0.254E+02 0.598E+02 -.164E+01 -.273E+02 -.618E+02 0.432E+00 0.192E+01 0.205E+01 0.123E+01 0.288E-04 -.827E-04 -.920E-04
-.173E+02 0.436E+02 -.313E+02 0.197E+02 -.450E+02 0.325E+02 -.244E+01 0.146E+01 -.122E+01 0.145E-03 -.457E-04 -.548E-04
0.855E+02 -.187E+02 -.250E+02 -.921E+02 0.209E+02 0.238E+02 0.667E+01 -.221E+01 0.123E+01 -.387E-03 0.167E-03 -.699E-04
-.181E+02 -.449E+02 -.779E+02 0.215E+02 0.494E+02 0.827E+02 -.331E+01 -.440E+01 -.469E+01 0.227E-03 0.302E-03 0.267E-03
-.483E+02 -.351E+02 0.636E+02 0.537E+02 0.369E+02 -.680E+02 -.541E+01 -.183E+01 0.436E+01 -.217E-03 -.680E-04 0.163E-03
0.148E+00 -.569E+02 -.595E+02 0.509E+00 0.603E+02 0.658E+02 -.632E+00 -.333E+01 -.632E+01 0.191E-04 -.125E-03 -.313E-03
-.203E+02 -.104E+02 -.855E+02 0.197E+02 0.105E+02 0.908E+02 0.624E+00 -.743E-01 -.523E+01 -.227E-04 -.121E-04 0.511E-05
-.938E+02 0.156E+02 -.726E+01 0.987E+02 -.173E+02 0.643E+01 -.493E+01 0.171E+01 0.849E+00 -.324E-04 -.196E-04 -.139E-04
-.387E+02 -.608E+02 0.773E+02 0.421E+02 0.676E+02 -.805E+02 -.336E+01 -.668E+01 0.323E+01 -.201E-04 -.352E-04 -.250E-04
0.137E+02 -.647E+01 -.818E+02 -.137E+02 0.574E+01 0.871E+02 0.403E-02 0.723E+00 -.531E+01 -.980E-05 -.611E-05 -.523E-05
0.428E+02 0.275E+02 0.351E+01 -.459E+02 -.313E+02 -.563E+01 0.301E+01 0.391E+01 0.218E+01 -.365E-04 -.747E-05 -.515E-04
0.429E+02 -.633E+02 -.848E+01 -.453E+02 0.680E+02 0.745E+01 0.236E+01 -.467E+01 0.104E+01 -.254E-04 -.322E-04 -.238E-04
0.117E+02 -.816E+02 0.140E+02 -.119E+02 0.865E+02 -.161E+02 0.209E+00 -.494E+01 0.210E+01 -.665E-05 -.419E-04 0.164E-04
0.422E+01 -.355E+02 -.732E+02 -.395E+01 0.360E+02 0.785E+02 -.256E+00 -.572E+00 -.531E+01 -.670E-05 -.281E-04 0.399E-04
0.622E+02 -.143E+02 -.569E+00 -.669E+02 0.120E+02 -.493E+00 0.476E+01 0.232E+01 0.104E+01 -.104E-04 -.427E-04 0.692E-05
-.317E+02 -.892E+02 0.876E+02 0.335E+02 0.956E+02 -.928E+02 -.169E+01 -.637E+01 0.515E+01 -.686E-05 -.416E-04 -.358E-04
-.357E+02 -.895E+02 -.716E+02 0.360E+02 0.953E+02 0.772E+02 -.238E+00 -.591E+01 -.568E+01 -.212E-04 -.200E-04 0.320E-04
-.459E+02 0.151E+02 0.514E+02 0.467E+02 -.153E+02 -.544E+02 -.695E+00 0.166E+00 0.300E+01 -.234E-04 -.116E-04 0.155E-04
-.709E+02 0.260E+02 -.193E+02 0.733E+02 -.268E+02 0.209E+02 -.242E+01 0.839E+00 -.172E+01 -.429E-04 -.160E-04 -.258E-04
0.373E+02 0.432E+02 -.687E+00 -.399E+02 -.445E+02 0.168E+01 0.262E+01 0.130E+01 -.103E+01 0.392E-04 0.367E-04 -.492E-05
0.693E+01 0.679E+00 0.519E+02 -.750E+01 0.124E+01 -.545E+02 0.553E+00 -.185E+01 0.251E+01 0.113E-04 0.106E-04 0.368E-04
0.378E+02 -.237E+01 -.279E+02 -.401E+02 0.428E+01 0.281E+02 0.232E+01 -.195E+01 -.298E+00 0.395E-04 0.765E-06 -.460E-04
0.178E+02 0.572E+02 -.251E+02 -.188E+02 -.600E+02 0.255E+02 0.104E+01 0.286E+01 -.444E+00 0.374E-04 0.341E-04 -.601E-04
-.263E+02 -.551E+02 -.562E+02 0.272E+02 0.601E+02 0.575E+02 -.110E+01 -.617E+01 -.170E+01 -.414E-05 0.945E-05 -.365E-04
-.725E+02 0.545E+02 -.456E+02 0.760E+02 -.571E+02 0.466E+02 -.487E+01 0.353E+01 -.148E+01 -.288E-06 0.466E-05 -.530E-04
-.697E+02 0.107E+02 0.652E+02 0.750E+02 -.905E+01 -.702E+02 -.516E+01 -.164E+01 0.485E+01 -.717E-04 0.311E-04 0.844E-04
-.341E+02 0.847E+02 -.322E+02 0.363E+02 -.908E+02 0.369E+02 -.196E+01 0.573E+01 -.437E+01 -.363E-04 0.126E-03 -.315E-04
-----------------------------------------------------------------------------------------------
0.382E+02 -.590E+02 -.339E+02 -.995E-13 -.995E-13 0.263E-12 -.382E+02 0.589E+02 0.339E+02 0.168E-02 0.191E-04 -.379E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24894 10.56197 4.70362 0.051322 -0.004540 0.034479
7.78450 7.94189 3.99949 -0.000148 -0.008134 0.008728
3.88716 9.14550 3.22932 -0.007346 0.008144 -0.003625
19.61771 12.77520 7.47388 0.001774 0.029157 0.007239
16.74011 11.59552 7.58146 -0.073871 -0.023752 0.020340
18.07742 15.50337 7.45923 0.020078 -0.000691 0.009838
7.85990 9.80579 4.07986 -0.084444 -0.049509 0.021564
4.84604 10.73160 3.49801 -0.016137 0.016023 -0.001919
10.60079 10.81379 5.23390 -0.025462 0.138246 0.044244
13.24193 9.49727 5.19273 -0.009010 0.043883 -0.110420
11.03025 8.46569 7.09178 -0.038525 -0.150999 0.115995
18.42353 11.49589 6.79118 0.005567 -0.066462 0.003749
19.52079 14.50408 6.79508 0.021286 0.023153 -0.008556
19.30598 8.43172 6.71467 -0.037012 0.035599 0.113609
17.34075 6.40901 5.64408 0.109156 -0.117157 0.218110
17.18328 7.30073 8.56486 -0.178332 -0.008150 -0.108287
8.21655 10.40761 2.58321 -0.046112 0.118096 -0.056193
9.06121 10.23880 5.12954 -0.099022 -0.051512 -0.004943
5.57173 11.25839 2.08282 -0.016805 0.016142 -0.003795
3.79316 11.95097 3.93363 -0.024747 -0.028205 -0.015583
18.25085 11.66719 5.15362 -0.009005 -0.101368 0.025303
19.03171 10.00150 7.12943 -0.008106 -0.077654 -0.037145
19.42678 14.26594 5.13899 -0.071005 -0.063451 0.068569
20.93757 15.35082 7.03961 -0.021771 0.131331 0.122480
11.63398 9.55253 5.85479 -0.008547 -0.058582 -0.005747
10.14609 9.20745 8.37971 -0.110730 -0.041035 -0.178467
13.83936 11.11697 5.22152 0.115058 0.025905 0.050647
17.93779 7.39278 6.98157 -0.056379 -0.078094 -0.220667
18.23610 7.69520 9.84702 1.832386 0.299799 1.137078
18.36718 5.13443 5.06383 -0.384967 0.606564 -0.160335
5.89905 10.00294 5.58884 0.009005 -0.010728 -0.010063
6.48765 11.58059 5.05784 0.006441 0.012692 -0.009517
7.46928 10.87458 2.14895 0.071488 -0.081719 0.038817
7.61935 7.47555 4.98274 0.011105 0.028243 -0.013996
8.73240 7.55535 3.59567 0.004517 -0.030830 0.005527
6.97997 7.61631 3.32093 0.018364 -0.005095 0.020211
3.09663 9.28175 2.47634 -0.023501 0.001570 -0.017415
3.41067 8.80245 4.16084 -0.006920 -0.006368 0.012854
4.54290 8.33487 2.87863 0.021039 0.007636 -0.000097
5.00791 11.72221 1.44325 0.015371 -0.000768 -0.000019
2.93612 11.68765 4.30200 -0.008122 0.016919 -0.000640
11.10359 11.23305 3.90260 0.010783 0.014609 -0.087542
10.55558 11.98210 6.16663 0.003402 -0.047777 -0.025673
13.99196 8.48317 5.98416 0.078015 -0.090236 0.088580
13.29444 9.09912 3.75357 -0.039005 -0.011093 -0.010843
10.08804 7.47453 6.48738 0.036692 0.048516 0.019952
12.21700 7.77344 7.68018 -0.053940 0.058438 -0.036837
9.19778 9.53542 8.19708 0.058801 -0.039849 0.013148
10.61200 9.83645 9.02571 0.086995 0.071877 0.086720
14.61507 11.36921 4.61160 0.009658 0.022234 -0.042639
13.94153 11.57922 6.12270 0.024862 0.041524 0.029611
19.48016 12.79977 8.56838 0.068618 0.031633 0.019288
20.64766 12.42116 7.28714 -0.035681 -0.016344 0.018322
18.66321 12.47422 4.78888 0.045486 0.112480 -0.024049
16.75069 11.45023 8.67322 0.035892 -0.014287 -0.065591
16.12498 10.79900 7.13333 -0.086132 0.039457 0.070819
16.26001 12.56221 7.36623 -0.029539 -0.002149 0.006946
18.04639 16.51451 7.02442 0.009287 -0.011634 -0.024761
18.14562 15.61652 8.55332 0.012444 -0.009635 -0.001458
17.11250 15.01952 7.24439 0.026161 -0.015028 -0.024098
19.62286 15.01897 4.56276 0.027752 0.082592 -0.053039
20.93641 16.04605 7.71975 -0.001273 -0.116964 -0.116553
19.63644 8.32627 5.26368 0.035727 -0.009955 -0.054080
20.47849 8.02047 7.54000 -0.002418 -0.033052 -0.027972
16.08687 5.78468 6.15951 0.014466 0.003180 -0.036950
17.09548 7.27424 4.46726 -0.016229 0.066722 -0.125017
16.04879 8.26900 8.69828 0.033332 -0.045868 -0.092442
16.69333 5.90369 8.76050 0.016406 0.010194 -0.060551
18.42309 8.69364 10.10974 -0.226156 -1.217760 -0.341666
19.08072 7.09461 10.08793 -1.376845 0.999481 -0.428391
19.09752 5.36602 4.39998 0.133076 -0.008133 -0.101668
18.64108 4.37172 5.65833 0.151433 -0.407473 0.316485
-----------------------------------------------------------------------------------
total drift: -0.011148 -0.049133 -0.005938
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4087490699 eV
energy without entropy= -383.4581390680 energy(sigma->0) = -383.42521240
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.178
2 0.672 1.504 0.017 2.193
3 0.672 1.505 0.017 2.193
4 0.672 1.494 0.013 2.179
5 0.672 1.506 0.017 2.196
6 0.671 1.502 0.017 2.191
7 0.667 0.960 0.334 1.961
8 0.673 0.960 0.318 1.950
9 0.678 0.965 0.270 1.912
10 0.680 0.989 0.240 1.909
11 0.679 0.979 0.234 1.891
12 0.667 0.963 0.337 1.966
13 0.672 0.957 0.317 1.946
14 0.673 0.963 0.273 1.910
15 0.678 0.977 0.231 1.887
16 0.680 0.984 0.243 1.907
17 1.243 2.949 0.010 4.203
18 1.236 2.973 0.005 4.214
19 1.242 2.953 0.010 4.204
20 1.245 2.943 0.010 4.199
21 1.243 2.951 0.010 4.204
22 1.234 2.976 0.005 4.215
23 1.242 2.953 0.010 4.205
24 1.245 2.941 0.010 4.197
25 0.974 2.199 0.006 3.179
26 0.965 2.231 0.014 3.210
27 0.968 2.230 0.014 3.212
28 0.975 2.192 0.006 3.172
29 0.959 2.208 0.012 3.179
30 0.964 2.238 0.014 3.217
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 0.154
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 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.153
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.153
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.162 0.004 0.000 0.166
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.149 0.006 0.000 0.156
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.154 0.006 0.000 0.160
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.153 0.003 0.000 0.156
70 0.150 0.003 0.000 0.153
71 0.162 0.004 0.000 0.166
72 0.164 0.004 0.000 0.169
--------------------------------------------------
tot 33.09 55.75 3.03 91.87
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 711.005
User time (sec): 636.799
System time (sec): 74.206
Elapsed time (sec): 713.973
Maximum memory used (kb): 1305092.
Average memory used (kb): N/A
Minor page faults: 401049
Major page faults: 0
Voluntary context switches: 13011