iterations/neb0_image03_iter46_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 07:48:22
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.11 8 1.86 7 1.89
2 0.260 0.397 0.266- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.130 0.457 0.215- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.653 0.638 0.498- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.558 0.580 0.505- 55 1.10 56 1.10 57 1.11 12 1.86
6 0.602 0.775 0.498- 58 1.10 60 1.10 59 1.10 13 1.88
7 0.262 0.490 0.272- 18 1.63 17 1.66 2 1.87 1 1.89
8 0.162 0.537 0.233- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.354 0.541 0.349- 42 1.49 43 1.49 18 1.67 25 1.75
10 0.442 0.475 0.346- 45 1.49 44 1.51 27 1.73 25 1.74
11 0.368 0.423 0.473- 47 1.49 46 1.50 26 1.72 25 1.76
12 0.614 0.575 0.452- 21 1.65 22 1.67 5 1.86 4 1.87
13 0.650 0.725 0.453- 24 1.67 23 1.67 4 1.86 6 1.88
14 0.643 0.421 0.447- 63 1.48 64 1.51 22 1.65 28 1.72
15 0.579 0.318 0.376- 65 1.50 66 1.50 30 1.65 28 1.83
16 0.571 0.364 0.565- 68 1.47 67 1.47 28 1.67 29 1.96
17 0.274 0.521 0.172- 33 0.98 7 1.66
18 0.302 0.511 0.342- 7 1.63 9 1.67
19 0.186 0.563 0.139- 40 0.97 8 1.67
20 0.126 0.597 0.262- 41 0.97 8 1.67
21 0.609 0.583 0.343- 54 0.98 12 1.65
22 0.634 0.500 0.475- 14 1.65 12 1.67
23 0.647 0.713 0.343- 61 0.98 13 1.67
24 0.698 0.767 0.470- 62 0.95 13 1.67
25 0.388 0.478 0.391- 10 1.74 9 1.75 11 1.76
26 0.338 0.460 0.558- 48 1.01 49 1.03 11 1.72
27 0.462 0.556 0.350- 51 1.01 50 1.02 10 1.73
28 0.598 0.370 0.468- 16 1.67 14 1.72 15 1.83
29 0.612 0.386 0.662- 70 0.88 69 0.93 16 1.96
30 0.611 0.259 0.337- 71 1.03 72 1.08 15 1.65
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.337- 1 1.11
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.374 0.332- 2 1.10
35 0.291 0.378 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 0.278- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.585 0.287- 20 0.97
42 0.370 0.561 0.260- 9 1.49
43 0.352 0.599 0.411- 9 1.49
44 0.466 0.424 0.400- 10 1.51
45 0.444 0.456 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 0.547- 26 1.01
49 0.354 0.492 0.602- 26 1.03
50 0.487 0.569 0.308- 27 1.02
51 0.466 0.578 0.410- 27 1.01
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 0.557 0.572 0.577- 5 1.10
56 0.538 0.541 0.473- 5 1.10
57 0.542 0.629 0.491- 5 1.11
58 0.602 0.826 0.468- 6 1.10
59 0.605 0.781 0.571- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.304- 23 0.98
62 0.698 0.801 0.514- 24 0.95
63 0.655 0.416 0.351- 14 1.48
64 0.683 0.401 0.503- 14 1.51
65 0.536 0.289 0.410- 15 1.50
66 0.570 0.363 0.297- 15 1.50
67 0.535 0.414 0.580- 16 1.47
68 0.556 0.295 0.584- 16 1.47
69 0.614 0.432 0.673- 29 0.93
70 0.634 0.357 0.671- 29 0.88
71 0.637 0.268 0.293- 30 1.03
72 0.622 0.218 0.379- 30 1.08
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)
0.208210560 0.528134200 0.313990890
0.259505010 0.397241780 0.266468550
0.129594520 0.457201390 0.215338590
0.653474040 0.638450230 0.498112880
0.557753510 0.579838860 0.504680340
0.602488470 0.775059920 0.497691210
0.262085160 0.490472650 0.272449370
0.161628320 0.536554570 0.233300430
0.353674330 0.540987670 0.349398030
0.441574620 0.475369530 0.346418660
0.367617030 0.423311840 0.473362000
0.613752740 0.575086720 0.451960740
0.650484090 0.725084670 0.452977500
0.642982960 0.421299050 0.446739190
0.578622030 0.318452760 0.375572990
0.570796690 0.364228880 0.565059440
0.273865970 0.521324340 0.172326890
0.301577330 0.511402650 0.342053160
0.185728870 0.562717660 0.138953550
0.126431680 0.597493750 0.261911960
0.608680470 0.583044700 0.342943470
0.634146400 0.499637620 0.475210440
0.647428900 0.712942210 0.342700930
0.697780830 0.767115400 0.469546350
0.387995960 0.477562460 0.390608160
0.338002020 0.460219810 0.558495430
0.461712830 0.556306090 0.349648150
0.598100860 0.370272970 0.468324830
0.612073270 0.385881570 0.661896740
0.611347860 0.258619010 0.337442140
0.196448760 0.499946970 0.372539860
0.216137590 0.579140290 0.337458670
0.249029450 0.544187730 0.143332090
0.254199090 0.373940990 0.332040660
0.291243360 0.378280330 0.239536990
0.232792090 0.381123020 0.221243470
0.103182100 0.463863500 0.165247150
0.113808620 0.439935410 0.277545990
0.151627510 0.416774890 0.191968340
0.167033720 0.585904500 0.096328460
0.097834190 0.584633360 0.286719110
0.370077400 0.561302520 0.259988890
0.352037640 0.599280200 0.410713230
0.466419480 0.423731310 0.400059510
0.443710720 0.455877440 0.250479540
0.336313640 0.373902810 0.432428240
0.407293380 0.388677430 0.511885520
0.306694950 0.477045860 0.546744130
0.354093100 0.492079820 0.602310290
0.487212190 0.568712750 0.307716610
0.465741450 0.578291770 0.410038630
0.648720750 0.639503130 0.571017550
0.687608300 0.620601160 0.485595340
0.622352450 0.623929260 0.318788330
0.557420160 0.572064140 0.577022160
0.537500010 0.540534130 0.473200790
0.541995540 0.628741990 0.490562090
0.601550450 0.825610150 0.468437820
0.604586530 0.780774710 0.570691640
0.570238360 0.750956980 0.483152120
0.653976640 0.751141680 0.304109080
0.697822180 0.801428970 0.513819060
0.654525120 0.416476020 0.350881180
0.682687160 0.401154320 0.502777960
0.536207130 0.288925450 0.410046060
0.569827380 0.363398690 0.297348650
0.535400270 0.413850020 0.579781420
0.556438760 0.295455170 0.584103800
0.613840290 0.431749650 0.672697390
0.633812830 0.356891530 0.671411020
0.637099590 0.268323190 0.293418110
0.622020320 0.217844460 0.379038100
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)
0.20821056 0.52813420 0.31399089
0.25950501 0.39724178 0.26646855
0.12959452 0.45720139 0.21533859
0.65347404 0.63845023 0.49811288
0.55775351 0.57983886 0.50468034
0.60248847 0.77505992 0.49769121
0.26208516 0.49047265 0.27244937
0.16162832 0.53655457 0.23330043
0.35367433 0.54098767 0.34939803
0.44157462 0.47536953 0.34641866
0.36761703 0.42331184 0.47336200
0.61375274 0.57508672 0.45196074
0.65048409 0.72508467 0.45297750
0.64298296 0.42129905 0.44673919
0.57862203 0.31845276 0.37557299
0.57079669 0.36422888 0.56505944
0.27386597 0.52132434 0.17232689
0.30157733 0.51140265 0.34205316
0.18572887 0.56271766 0.13895355
0.12643168 0.59749375 0.26191196
0.60868047 0.58304470 0.34294347
0.63414640 0.49963762 0.47521044
0.64742890 0.71294221 0.34270093
0.69778083 0.76711540 0.46954635
0.38799596 0.47756246 0.39060816
0.33800202 0.46021981 0.55849543
0.46171283 0.55630609 0.34964815
0.59810086 0.37027297 0.46832483
0.61207327 0.38588157 0.66189674
0.61134786 0.25861901 0.33744214
0.19644876 0.49994697 0.37253986
0.21613759 0.57914029 0.33745867
0.24902945 0.54418773 0.14333209
0.25419909 0.37394099 0.33204066
0.29124336 0.37828033 0.23953699
0.23279209 0.38112302 0.22124347
0.10318210 0.46386350 0.16524715
0.11380862 0.43993541 0.27754599
0.15162751 0.41677489 0.19196834
0.16703372 0.58590450 0.09632846
0.09783419 0.58463336 0.28671911
0.37007740 0.56130252 0.25998889
0.35203764 0.59928020 0.41071323
0.46641948 0.42373131 0.40005951
0.44371072 0.45587744 0.25047954
0.33631364 0.37390281 0.43242824
0.40729338 0.38867743 0.51188552
0.30669495 0.47704586 0.54674413
0.35409310 0.49207982 0.60231029
0.48721219 0.56871275 0.30771661
0.46574145 0.57829177 0.41003863
0.64872075 0.63950313 0.57101755
0.68760830 0.62060116 0.48559534
0.62235245 0.62392926 0.31878833
0.55742016 0.57206414 0.57702216
0.53750001 0.54053413 0.47320079
0.54199554 0.62874199 0.49056209
0.60155045 0.82561015 0.46843782
0.60458653 0.78077471 0.57069164
0.57023836 0.75095698 0.48315212
0.65397664 0.75114168 0.30410908
0.69782218 0.80142897 0.51381906
0.65452512 0.41647602 0.35088118
0.68268716 0.40115432 0.50277796
0.53620713 0.28892545 0.41004606
0.56982738 0.36339869 0.29734865
0.53540027 0.41385002 0.57978142
0.55643876 0.29545517 0.58410380
0.61384029 0.43174965 0.67269739
0.63381283 0.35689153 0.67141102
0.63709959 0.26832319 0.29341811
0.62202032 0.21784446 0.37903810
position of ions in cartesian coordinates (Angst):
6.24631680 10.56268400 4.70986335
7.78515030 7.94483560 3.99702825
3.88783560 9.14402780 3.23007885
19.60422120 12.76900460 7.47169320
16.73260530 11.59677720 7.57020510
18.07465410 15.50119840 7.46536815
7.86255480 9.80945300 4.08674055
4.84884960 10.73109140 3.49950645
10.61022990 10.81975340 5.24097045
13.24723860 9.50739060 5.19627990
11.02851090 8.46623680 7.10043000
18.41258220 11.50173440 6.77941110
19.51452270 14.50169340 6.79466250
19.28948880 8.42598100 6.70108785
17.35866090 6.36905520 5.63359485
17.12390070 7.28457760 8.47589160
8.21597910 10.42648680 2.58490335
9.04731990 10.22805300 5.13079740
5.57186610 11.25435320 2.08430325
3.79295040 11.94987500 3.92867940
18.26041410 11.66089400 5.14415205
19.02439200 9.99275240 7.12815660
19.42286700 14.25884420 5.14051395
20.93342490 15.34230800 7.04319525
11.63987880 9.55124920 5.85912240
10.14006060 9.20439620 8.37743145
13.85138490 11.12612180 5.24472225
17.94302580 7.40545940 7.02487245
18.36219810 7.71763140 9.92845110
18.34043580 5.17238020 5.06163210
5.89346280 9.99893940 5.58809790
6.48412770 11.58280580 5.06188005
7.47088350 10.88375460 2.14998135
7.62597270 7.47881980 4.98060990
8.73730080 7.56560660 3.59305485
6.98376270 7.62246040 3.31865205
3.09546300 9.27727000 2.47870725
3.41425860 8.79870820 4.16318985
4.54882530 8.33549780 2.87952510
5.01101160 11.71809000 1.44492690
2.93502570 11.69266720 4.30078665
11.10232200 11.22605040 3.89983335
10.56112920 11.98560400 6.16069845
13.99258440 8.47462620 6.00089265
13.31132160 9.11754880 3.75719310
10.08940920 7.47805620 6.48642360
12.21880140 7.77354860 7.67828280
9.20084850 9.54091720 8.20116195
10.62279300 9.84159640 9.03465435
14.61636570 11.37425500 4.61574915
13.97224350 11.56583540 6.15057945
19.46162250 12.79006260 8.56526325
20.62824900 12.41202320 7.28393010
18.67057350 12.47858520 4.78182495
16.72260480 11.44128280 8.65533240
16.12500030 10.81068260 7.09801185
16.25986620 12.57483980 7.35843135
18.04651350 16.51220300 7.02656730
18.13759590 15.61549420 8.56037460
17.10715080 15.01913960 7.24728180
19.61929920 15.02283360 4.56163620
20.93466540 16.02857940 7.70728590
19.63575360 8.32952040 5.26321770
20.48061480 8.02308640 7.54166940
16.08621390 5.77850900 6.15069090
17.09482140 7.26797380 4.46022975
16.06200810 8.27700040 8.69672130
16.69316280 5.90910340 8.76155700
18.41520870 8.63499300 10.09046085
19.01438490 7.13783060 10.07116530
19.11298770 5.36646380 4.40127165
18.66060960 4.35688920 5.68557150
--------------------------------------------------------------------------------------------------------
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 1420 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1453185E+04 (-0.4420719E+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 = 14170.12653423
-Hartree energ DENC = -19682.71351736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89689301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00085754
eigenvalues EBANDS = -1103.97407633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1453.18492819 eV
energy without entropy = 1453.18578574 energy(sigma->0) = 1453.18521404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223144E+04 (-0.1146680E+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 = 14170.12653423
-Hartree energ DENC = -19682.71351736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89689301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05451996
eigenvalues EBANDS = -2327.17308380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.04129823 eV
energy without entropy = 229.98677827 energy(sigma->0) = 230.02312491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5910470E+03 (-0.5878400E+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 = 14170.12653423
-Hartree energ DENC = -19682.71351736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89689301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03499731
eigenvalues EBANDS = -2918.20056467
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.00570530 eV
energy without entropy = -361.04070261 energy(sigma->0) = -361.01737107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7171528E+02 (-0.7147153E+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 = 14170.12653423
-Hartree energ DENC = -19682.71351736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89689301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03959864
eigenvalues EBANDS = -2989.92045042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.72098972 eV
energy without entropy = -432.76058836 energy(sigma->0) = -432.73418926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1624154E+01 (-0.1621194E+01)
number of electron 183.9999899 magnetization
augmentation part 8.3265299 magnetization
Broyden mixing:
rms(total) = 0.42917E+01 rms(broyden)= 0.42893E+01
rms(prec ) = 0.44534E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -19682.71351736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89689301
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03948794
eigenvalues EBANDS = -2991.54449408
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.34514408 eV
energy without entropy = -434.38463202 energy(sigma->0) = -434.35830673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4681509E+02 (-0.1497061E+02)
number of electron 183.9999926 magnetization
augmentation part 6.4127819 magnetization
Broyden mixing:
rms(total) = 0.20946E+01 rms(broyden)= 0.20938E+01
rms(prec ) = 0.21326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1459
1.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -20113.68333832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.41033807
PAW double counting = 10124.77663753 -9979.33005145
entropy T*S EENTRO = 0.01159632
eigenvalues EBANDS = -2534.08348096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.53005899 eV
energy without entropy = -387.54165531 energy(sigma->0) = -387.53392443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3492348E+01 (-0.1290776E+01)
number of electron 183.9999930 magnetization
augmentation part 6.1190301 magnetization
Broyden mixing:
rms(total) = 0.10480E+01 rms(broyden)= 0.10477E+01
rms(prec ) = 0.10728E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
1.2852 1.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -20255.55611075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.61098663
PAW double counting = 15021.59808510 -14876.88477967
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2396.18572844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.03771148 eV
energy without entropy = -384.04930730 energy(sigma->0) = -384.04157676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1464042E+01 (-0.1741897E+00)
number of electron 183.9999928 magnetization
augmentation part 6.2104095 magnetization
Broyden mixing:
rms(total) = 0.42328E+00 rms(broyden)= 0.42325E+00
rms(prec ) = 0.44191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4961
2.3202 1.0841 1.0841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -20329.05828328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.60405028
PAW double counting = 17242.54175572 -17098.05548076
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -2324.98554747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.57366981 eV
energy without entropy = -382.58526569 energy(sigma->0) = -382.57753510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5802718E+00 (-0.5992807E-01)
number of electron 183.9999928 magnetization
augmentation part 6.1793415 magnetization
Broyden mixing:
rms(total) = 0.87317E-01 rms(broyden)= 0.87260E-01
rms(prec ) = 0.10774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4314
2.2669 1.0534 1.0534 1.3521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -20415.92399540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.97265262
PAW double counting = 18973.05697068 -18828.89245114
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2241.58641038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.99339796 eV
energy without entropy = -382.00499381 energy(sigma->0) = -381.99726325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5116581E-01 (-0.9482372E-02)
number of electron 183.9999928 magnetization
augmentation part 6.1695082 magnetization
Broyden mixing:
rms(total) = 0.63026E-01 rms(broyden)= 0.63012E-01
rms(prec ) = 0.79537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4116
2.0586 1.9304 1.1072 1.1072 0.8545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -20438.10008029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43314853
PAW double counting = 18972.11904829 -18827.88451913
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2219.88966523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94223215 eV
energy without entropy = -381.95382800 energy(sigma->0) = -381.94609744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2978868E-01 (-0.1512737E-02)
number of electron 183.9999928 magnetization
augmentation part 6.1710252 magnetization
Broyden mixing:
rms(total) = 0.32904E-01 rms(broyden)= 0.32900E-01
rms(prec ) = 0.49720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4980
2.4006 2.4006 1.1094 1.1094 0.9841 0.9841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -20456.89482251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73743558
PAW double counting = 18962.87304530 -18818.56360911
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -2201.44432842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.91244348 eV
energy without entropy = -381.92403933 energy(sigma->0) = -381.91630876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1782335E-01 (-0.1629826E-02)
number of electron 183.9999928 magnetization
augmentation part 6.1678795 magnetization
Broyden mixing:
rms(total) = 0.18669E-01 rms(broyden)= 0.18665E-01
rms(prec ) = 0.31357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
3.0859 2.4970 0.9627 1.1374 1.1374 1.0437 1.0437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -20480.03721663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15665991
PAW double counting = 18970.23259805 -18825.88028603
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -2178.74621113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.89462013 eV
energy without entropy = -381.90621599 energy(sigma->0) = -381.89848542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1612471E-02 (-0.1311828E-02)
number of electron 183.9999928 magnetization
augmentation part 6.1652293 magnetization
Broyden mixing:
rms(total) = 0.13662E-01 rms(broyden)= 0.13658E-01
rms(prec ) = 0.21217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5883
3.4750 2.4781 1.3646 1.3646 1.0515 1.0515 0.9605 0.9605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -20497.04615116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36634897
PAW double counting = 18944.08434713 -18799.70529789
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -2161.97531536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.89623260 eV
energy without entropy = -381.90782849 energy(sigma->0) = -381.90009790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1407047E-01 (-0.7925394E-03)
number of electron 183.9999928 magnetization
augmentation part 6.1638011 magnetization
Broyden mixing:
rms(total) = 0.10060E-01 rms(broyden)= 0.10053E-01
rms(prec ) = 0.14140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7043
4.1281 2.4678 2.2116 1.1744 1.1744 1.1446 1.1446 0.9465 0.9465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -20508.92991305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45326412
PAW double counting = 18926.34003016 -18781.95409787
entropy T*S EENTRO = 0.01159593
eigenvalues EBANDS = -2150.19942219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.91030307 eV
energy without entropy = -381.92189899 energy(sigma->0) = -381.91416838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1245335E-01 (-0.3133692E-03)
number of electron 183.9999928 magnetization
augmentation part 6.1638707 magnetization
Broyden mixing:
rms(total) = 0.49924E-02 rms(broyden)= 0.49886E-02
rms(prec ) = 0.74023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7903
5.3955 2.6132 2.4466 1.1576 1.1576 1.1107 1.1107 1.1385 0.8864 0.8864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -20517.23169470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49894095
PAW double counting = 18919.82584081 -18775.43861179
entropy T*S EENTRO = 0.01159596
eigenvalues EBANDS = -2141.95706746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.92275641 eV
energy without entropy = -381.93435237 energy(sigma->0) = -381.92662173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7741110E-02 (-0.8443493E-04)
number of electron 183.9999928 magnetization
augmentation part 6.1645348 magnetization
Broyden mixing:
rms(total) = 0.47484E-02 rms(broyden)= 0.47473E-02
rms(prec ) = 0.59763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7855
5.8279 2.7801 2.4124 1.1762 1.1762 1.1245 1.1245 1.1086 1.0546 1.0546
0.8005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -20520.83878168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50713638
PAW double counting = 18920.72859661 -18776.33842476
entropy T*S EENTRO = 0.01159599
eigenvalues EBANDS = -2138.36885990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.93049752 eV
energy without entropy = -381.94209352 energy(sigma->0) = -381.93436286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.6971851E-02 (-0.5493733E-04)
number of electron 183.9999928 magnetization
augmentation part 6.1640592 magnetization
Broyden mixing:
rms(total) = 0.34914E-02 rms(broyden)= 0.34902E-02
rms(prec ) = 0.43819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8497
6.1844 3.2622 2.3505 1.9014 1.1117 1.1117 1.2364 1.2364 1.0698 1.0698
0.8308 0.8308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -20522.11477996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50313668
PAW double counting = 18925.84678854 -18781.45679862
entropy T*S EENTRO = 0.01159602
eigenvalues EBANDS = -2137.09565185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.93746938 eV
energy without entropy = -381.94906539 energy(sigma->0) = -381.94133471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8272917E-02 (-0.5520614E-04)
number of electron 183.9999928 magnetization
augmentation part 6.1637270 magnetization
Broyden mixing:
rms(total) = 0.24501E-02 rms(broyden)= 0.24497E-02
rms(prec ) = 0.28953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8952
7.0376 3.5369 2.4251 2.4251 1.0342 1.0342 1.1640 1.1640 1.0068 0.8850
0.8850 1.0200 1.0200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -20523.12321371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49289547
PAW double counting = 18934.76975425 -18790.38035302
entropy T*S EENTRO = 0.01159603
eigenvalues EBANDS = -2136.08466113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94574229 eV
energy without entropy = -381.95733832 energy(sigma->0) = -381.94960764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2659511E-02 (-0.1494470E-04)
number of electron 183.9999928 magnetization
augmentation part 6.1637834 magnetization
Broyden mixing:
rms(total) = 0.14495E-02 rms(broyden)= 0.14491E-02
rms(prec ) = 0.17765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9011
7.3123 3.7198 2.4133 2.4133 1.1265 1.1265 1.2425 1.2425 1.1233 1.1233
1.0747 0.9449 0.8764 0.8764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -20523.61878852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49014636
PAW double counting = 18936.16310993 -18791.77248242
entropy T*S EENTRO = 0.01159603
eigenvalues EBANDS = -2135.59022302
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94840180 eV
energy without entropy = -381.95999784 energy(sigma->0) = -381.95226715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1839665E-02 (-0.1182737E-04)
number of electron 183.9999928 magnetization
augmentation part 6.1640734 magnetization
Broyden mixing:
rms(total) = 0.12007E-02 rms(broyden)= 0.11998E-02
rms(prec ) = 0.13995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8838
7.5908 3.9251 2.4790 2.4790 1.1084 1.1084 1.3095 1.3095 1.0669 1.0669
1.0758 1.0758 0.8637 0.8637 0.9346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -20523.68596529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48386266
PAW double counting = 18933.64428176 -18789.25293945
entropy T*S EENTRO = 0.01159604
eigenvalues EBANDS = -2135.51931701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95024147 eV
energy without entropy = -381.96183751 energy(sigma->0) = -381.95410682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.7974175E-03 (-0.2068889E-05)
number of electron 183.9999928 magnetization
augmentation part 6.1639369 magnetization
Broyden mixing:
rms(total) = 0.74437E-03 rms(broyden)= 0.74430E-03
rms(prec ) = 0.90542E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9362
8.0077 4.4520 2.5896 2.5896 1.1393 1.1393 1.4914 1.4914 1.1302 1.1302
1.0960 1.0960 0.9406 0.8513 0.9174 0.9174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -20523.82548731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48502393
PAW double counting = 18934.14475912 -18789.75377573
entropy T*S EENTRO = 0.01159604
eigenvalues EBANDS = -2135.38139477
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95103889 eV
energy without entropy = -381.96263493 energy(sigma->0) = -381.95490423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7576923E-03 (-0.4717405E-05)
number of electron 183.9999928 magnetization
augmentation part 6.1638074 magnetization
Broyden mixing:
rms(total) = 0.43607E-03 rms(broyden)= 0.43557E-03
rms(prec ) = 0.53659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9494
8.1526 5.1311 2.6169 2.5279 1.9376 1.0864 1.0864 1.3208 1.3208 1.0268
1.0268 1.0808 1.0808 1.0109 1.0109 0.8611 0.8611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -20523.91442399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48408785
PAW double counting = 18933.74433212 -18789.35344586
entropy T*S EENTRO = 0.01159604
eigenvalues EBANDS = -2135.29218257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95179658 eV
energy without entropy = -381.96339262 energy(sigma->0) = -381.95566193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2554845E-03 (-0.5801857E-06)
number of electron 183.9999928 magnetization
augmentation part 6.1638254 magnetization
Broyden mixing:
rms(total) = 0.24720E-03 rms(broyden)= 0.24715E-03
rms(prec ) = 0.33263E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9631
8.4653 5.2818 2.9661 2.5458 2.1881 1.1306 1.1306 1.1045 1.1045 1.2174
1.2174 1.1210 1.1210 1.0478 1.0478 0.9124 0.8670 0.8670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -20523.93007463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48358894
PAW double counting = 18933.70820793 -18789.31735127
entropy T*S EENTRO = 0.01159604
eigenvalues EBANDS = -2135.27625890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95205206 eV
energy without entropy = -381.96364810 energy(sigma->0) = -381.95591741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1854986E-03 (-0.8700846E-06)
number of electron 183.9999928 magnetization
augmentation part 6.1638946 magnetization
Broyden mixing:
rms(total) = 0.32196E-03 rms(broyden)= 0.32183E-03
rms(prec ) = 0.35913E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9765
8.5123 5.6472 3.2171 2.5654 2.2652 1.4707 1.4707 1.0575 1.0575 1.0608
1.0608 1.2225 1.2225 1.0666 1.0666 0.9326 0.8546 0.9016 0.9016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -20523.94977292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48327972
PAW double counting = 18932.97205438 -18788.58100639
entropy T*S EENTRO = 0.01159604
eigenvalues EBANDS = -2135.25662822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95223756 eV
energy without entropy = -381.96383360 energy(sigma->0) = -381.95610291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9524205E-04 (-0.2882217E-06)
number of electron 183.9999928 magnetization
augmentation part 6.1638839 magnetization
Broyden mixing:
rms(total) = 0.20447E-03 rms(broyden)= 0.20444E-03
rms(prec ) = 0.22955E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9882
8.6606 5.8953 3.4781 2.4797 2.4797 1.8346 1.0853 1.0853 1.1036 1.1036
1.2665 1.2665 1.1597 1.1597 1.0806 1.0806 0.9044 0.9044 0.8684 0.8684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -20523.96839187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48367642
PAW double counting = 18932.99286832 -18788.60196327
entropy T*S EENTRO = 0.01159604
eigenvalues EBANDS = -2135.23835827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95233280 eV
energy without entropy = -381.96392885 energy(sigma->0) = -381.95619815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5145063E-04 (-0.3268785E-06)
number of electron 183.9999928 magnetization
augmentation part 6.1638211 magnetization
Broyden mixing:
rms(total) = 0.14647E-03 rms(broyden)= 0.14632E-03
rms(prec ) = 0.16066E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0086
8.7016 6.1625 3.8410 2.5456 2.5456 2.0444 1.3814 1.3814 1.0777 1.0777
1.0922 1.0922 1.2922 1.2922 1.0645 1.0645 0.9257 0.9257 0.9264 0.8728
0.8728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -20523.99448646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48426046
PAW double counting = 18933.32814078 -18788.93740689
entropy T*S EENTRO = 0.01159604
eigenvalues EBANDS = -2135.21272802
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95238425 eV
energy without entropy = -381.96398030 energy(sigma->0) = -381.95624960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2520230E-04 (-0.1451686E-06)
number of electron 183.9999928 magnetization
augmentation part 6.1638228 magnetization
Broyden mixing:
rms(total) = 0.11820E-03 rms(broyden)= 0.11817E-03
rms(prec ) = 0.12680E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0231
8.7824 6.5670 4.2558 2.7573 2.4334 2.1873 1.0740 1.0740 1.4337 1.4337
1.2123 1.2123 1.1230 1.1230 1.1031 1.1031 1.1588 0.9051 0.9051 0.9240
0.8702 0.8702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -20523.99374221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48396460
PAW double counting = 18933.29749270 -18788.90666201
entropy T*S EENTRO = 0.01159604
eigenvalues EBANDS = -2135.21329840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95240946 eV
energy without entropy = -381.96400550 energy(sigma->0) = -381.95627480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1209052E-04 (-0.6747569E-07)
number of electron 183.9999928 magnetization
augmentation part 6.1638355 magnetization
Broyden mixing:
rms(total) = 0.82349E-04 rms(broyden)= 0.82328E-04
rms(prec ) = 0.88069E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0019
8.8028 6.7478 4.4963 2.8093 2.4247 1.9176 1.9176 1.0956 1.0956 1.2285
1.2285 1.0814 1.0814 1.2505 1.2505 1.0413 1.0413 0.9552 0.9552 0.9861
0.8933 0.8933 0.8506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -20523.99095898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48380177
PAW double counting = 18933.27674138 -18788.88586138
entropy T*S EENTRO = 0.01159604
eigenvalues EBANDS = -2135.21598020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95242155 eV
energy without entropy = -381.96401759 energy(sigma->0) = -381.95628689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3627702E-05 (-0.2492867E-07)
number of electron 183.9999928 magnetization
augmentation part 6.1638355 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14170.12653423
-Hartree energ DENC = -20523.99223863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48384475
PAW double counting = 18933.24139704 -18788.85052516
entropy T*S EENTRO = 0.01159604
eigenvalues EBANDS = -2135.21473903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95242518 eV
energy without entropy = -381.96402122 energy(sigma->0) = -381.95629052
--------------------------------------------------------------------------------------------------------
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 -57.4855 2 -57.3332 3 -57.9022 4 -57.6485 5 -57.5906
6 -58.0852 7 -92.9524 8 -93.4294 9 -93.0744 10 -92.7819
11 -92.7757 12 -93.1810 13 -93.6159 14 -93.1723 15 -93.1635
16 -92.9900 17 -79.2563 18 -79.6485 19 -80.3633 20 -80.1584
21 -79.6078 22 -79.7087 23 -80.5478 24 -80.3174 25 -71.9285
26 -72.2877 27 -72.2739 28 -72.2066 29 -71.5839 30 -72.8955
31 -41.6367 32 -41.5249 33 -43.3562 34 -41.1405 35 -41.0896
36 -41.2123 37 -41.7102 38 -41.7322 39 -41.6549 40 -44.7115
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66 -40.0114 67 -40.0883 68 -40.1842 69 -43.4703 70 -44.5096
71 -43.3792 72 -43.0595
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k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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128 1.1048 0.00000
129 1.1352 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.174 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.529 17.989 0.002 0.004 -0.002 -0.006 -0.014 0.005
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0.003 0.004 0.002 -4.308 0.001 -0.003 8.431 -0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 4989.71172 3856.13873 5324.26361 602.98941 -446.47013 1304.97163
Hartree 6983.15023 5954.87901 7585.96273 533.55030 -382.15393 1304.16772
E(xc) -724.17782 -724.40487 -724.25893 0.26795 -0.26735 0.01855
Local -13962.67345-11791.49604-14882.25633 -1138.02588 809.16693 -2616.40654
n-local -66.81777 -63.35038 -65.39740 -1.41943 -0.90350 -6.24266
augment 10.95122 9.93723 10.13968 -0.03815 1.44666 0.23788
Kinetic 2749.92046 2741.11342 2726.21335 -2.37007 20.09445 9.88028
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1726666 -4.4201612 -12.5705506 -5.0458617 0.9131266 -3.3731384
in kB -1.2768760 -0.7868758 -2.2378057 -0.8982628 0.1625545 -0.6004851
external PRESSURE = -1.4338525 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
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24632 10.56268 4.70986 0.084549 0.016491 -0.067580
7.78515 7.94484 3.99703 0.108099 0.057644 0.008735
3.88784 9.14403 3.23008 0.043536 -0.019345 0.024999
19.60422 12.76900 7.47169 -0.067883 0.177420 0.003714
16.73261 11.59678 7.57021 -0.181182 0.209750 -0.197145
18.07465 15.50120 7.46537 -0.048331 0.029866 -0.041234
7.86255 9.80945 4.08674 -0.393790 -0.054516 -0.447563
4.84885 10.73109 3.49951 -0.092315 -0.023348 0.018310
10.61023 10.81975 5.24097 -0.532496 -0.355909 -0.175924
13.24724 9.50739 5.19628 0.034182 -0.178524 0.122213
11.02851 8.46624 7.10043 0.080184 -0.169438 -0.216979
18.41258 11.50173 6.77941 0.259452 -0.538718 0.278599
19.51452 14.50169 6.79466 0.051414 -0.077439 0.115312
19.28949 8.42598 6.70109 0.741649 0.446153 0.843317
17.35866 6.36906 5.63359 -1.234821 2.283856 1.047396
17.12390 7.28458 8.47589 2.038726 0.818280 4.144601
8.21598 10.42649 2.58490 0.140937 -0.116828 0.260039
9.04732 10.22805 5.13080 0.883795 0.353422 0.376193
5.57187 11.25435 2.08430 0.055252 -0.000109 0.007562
3.79295 11.94987 3.92868 -0.062323 -0.000547 0.004109
18.26041 11.66089 5.14415 0.065807 0.177214 -0.212095
19.02439 9.99275 7.12816 -0.214078 0.306972 -0.226939
19.42287 14.25884 5.14051 0.011531 0.347362 -0.267821
20.93342 15.34231 7.04320 -0.053171 -0.514340 -0.517183
11.63988 9.55125 5.85912 -0.101026 0.041792 0.054968
10.14006 9.20440 8.37743 0.498701 0.460915 0.536462
13.85138 11.12612 5.24472 0.109814 -0.106012 -0.206335
17.94303 7.40546 7.02487 -0.037684 -0.941549 -2.685871
18.36220 7.71763 9.92845 -9.635997 0.353954 -4.799723
18.34044 5.17238 5.06163 2.622028 -3.056258 0.163461
5.89346 9.99894 5.58810 -0.002587 -0.021412 0.057699
6.48413 11.58281 5.06188 -0.002815 -0.014505 0.009367
7.47088 10.88375 2.14998 -0.132614 0.027281 -0.053467
7.62597 7.47882 4.98061 -0.008687 0.010905 -0.002957
8.73730 7.56561 3.59305 -0.032653 -0.031568 0.009313
6.98376 7.62246 3.31865 -0.049592 -0.056931 -0.030686
3.09546 9.27727 2.47871 -0.016487 0.005424 -0.022056
3.41426 8.79871 4.16319 0.002793 0.001501 -0.007793
4.54883 8.33550 2.87953 -0.019168 0.032977 0.007945
5.01101 11.71809 1.44493 -0.043038 0.040197 -0.053329
2.93503 11.69267 4.30079 0.031667 0.011895 -0.016823
11.10232 11.22605 3.89983 -0.009845 0.028738 -0.041866
10.56113 11.98560 6.16070 -0.031973 0.057382 0.074227
13.99258 8.47463 6.00089 -0.025458 0.089847 -0.068527
13.31132 9.11755 3.75719 -0.023440 0.001562 -0.027316
10.08941 7.47806 6.48642 0.033780 0.035267 0.043819
12.21880 7.77355 7.67828 -0.049803 0.047763 0.012679
9.20085 9.54092 8.20116 -0.216640 0.039594 -0.046955
10.62279 9.84160 9.03465 -0.308194 -0.422702 -0.408331
14.61637 11.37426 4.61575 -0.044966 0.046534 0.071255
13.97224 11.56584 6.15058 0.085857 0.139218 0.144649
19.46162 12.79006 8.56526 0.074931 0.026729 0.021598
20.62825 12.41202 7.28393 0.092645 -0.054184 0.012588
18.67057 12.47859 4.78182 -0.082830 -0.133612 0.084857
16.72260 11.44128 8.65533 0.083033 -0.052608 0.071923
16.12500 10.81068 7.09801 -0.160300 0.014972 0.068666
16.25987 12.57484 7.35843 0.018896 -0.171389 0.028796
18.04651 16.51220 7.02657 -0.001698 -0.036952 0.006918
18.13760 15.61549 8.56037 0.032751 -0.015806 -0.035849
17.10715 15.01914 7.24728 0.081058 0.012099 -0.013625
19.61930 15.02283 4.56164 -0.069705 -0.301120 0.222219
20.93467 16.02858 7.70729 0.015607 0.543958 0.520731
19.63575 8.32952 5.26322 -0.065234 -0.103447 -0.233760
20.48061 8.02309 7.54167 -0.238154 -0.007124 -0.286176
16.08621 5.77851 6.15069 0.099580 -0.026958 0.015961
17.09482 7.26797 4.46023 0.054872 -0.085076 0.181401
16.06201 8.27700 8.69672 -0.362296 0.173282 -0.084879
16.69316 5.90910 8.76156 -0.229046 -0.327986 -0.103011
18.41521 8.63499 10.09046 0.847276 4.319330 1.063414
19.01438 7.13783 10.07117 6.807478 -5.265903 1.620633
19.11299 5.36646 4.40127 -0.581869 0.005402 0.342060
18.66061 4.35689 5.68557 -0.727695 1.489218 -1.102907
-----------------------------------------------------------------------------------
total drift: 0.018684 -0.064958 -0.005604
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.9524251755 eV
energy without entropy= -381.9640212158 energy(sigma->0) = -381.95629052
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.017 2.195
3 0.672 1.503 0.017 2.192
4 0.672 1.498 0.013 2.183
5 0.673 1.508 0.017 2.197
6 0.671 1.501 0.017 2.189
7 0.667 0.964 0.339 1.969
8 0.673 0.960 0.319 1.952
9 0.677 0.954 0.257 1.888
10 0.679 0.984 0.239 1.902
11 0.679 0.980 0.235 1.894
12 0.667 0.961 0.333 1.962
13 0.672 0.958 0.317 1.947
14 0.673 0.967 0.278 1.918
15 0.682 0.990 0.243 1.915
16 0.685 0.962 0.217 1.864
17 1.243 2.949 0.010 4.203
18 1.236 2.970 0.005 4.210
19 1.242 2.955 0.010 4.206
20 1.245 2.943 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.235 2.969 0.005 4.208
23 1.242 2.947 0.010 4.199
24 1.245 2.952 0.011 4.208
25 0.973 2.199 0.006 3.177
26 0.965 2.226 0.014 3.205
27 0.968 2.230 0.014 3.212
28 0.977 2.210 0.006 3.193
29 0.968 2.308 0.018 3.294
30 0.968 2.223 0.013 3.203
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
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 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
45 0.152 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 0.162 0.004 0.000 0.166
49 0.157 0.004 0.000 0.161
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.167
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.147 0.006 0.000 0.153
55 0.162 0.002 0.000 0.165
56 0.161 0.002 0.000 0.163
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.152 0.006 0.000 0.158
62 0.159 0.006 0.000 0.166
63 0.153 0.001 0.000 0.154
64 0.150 0.001 0.000 0.151
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.150
67 0.154 0.001 0.000 0.154
68 0.154 0.001 0.000 0.154
69 0.186 0.006 0.000 0.192
70 0.205 0.007 0.001 0.213
71 0.156 0.004 0.000 0.160
72 0.147 0.003 0.000 0.150
--------------------------------------------------
tot 33.18 55.83 3.02 92.03
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): 630.861
User time (sec): 559.330
System time (sec): 71.531
Elapsed time (sec): 633.281
Maximum memory used (kb): 1307996.
Average memory used (kb): N/A
Minor page faults: 357215
Major page faults: 0
Voluntary context switches: 11831