iterations/neb0_image01_iter38_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 06:03:18
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 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.156 0.538 0.225- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.49 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.50 22 1.65 28 1.74
15 0.584 0.319 0.385- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.525 0.165- 33 0.98 7 1.65
18 0.297 0.512 0.334- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.67
20 0.121 0.599 0.252- 41 0.97 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.66
22 0.638 0.498 0.484- 14 1.65 12 1.65
23 0.652 0.712 0.351- 61 0.97 13 1.68
24 0.703 0.765 0.478- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.462 0.550- 48 1.02 49 1.02 11 1.73
27 0.459 0.556 0.347- 51 1.02 50 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.75 16 1.76
29 0.614 0.383 0.667- 70 1.02 69 1.02 16 1.72
30 0.618 0.256 0.348- 71 1.02 72 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.329- 1 1.10
33 0.244 0.546 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.146 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.364 0.562 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.49
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.503- 11 1.49
48 0.301 0.478 0.538- 26 1.02
49 0.349 0.493 0.593- 26 1.02
50 0.482 0.572 0.301- 27 1.02
51 0.465 0.579 0.407- 27 1.02
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.619 0.494- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.542 0.477- 5 1.10
57 0.546 0.629 0.497- 5 1.10
58 0.607 0.824 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.659 0.750 0.313- 23 0.97
62 0.703 0.800 0.523- 24 0.97
63 0.660 0.415 0.359- 14 1.50
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.305- 15 1.49
67 0.541 0.413 0.587- 16 1.49
68 0.562 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.02
70 0.641 0.355 0.680- 29 1.02
71 0.643 0.267 0.303- 30 1.02
72 0.628 0.218 0.388- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.202567290 0.529319110 0.305390480
0.254404570 0.398819250 0.256975240
0.124192630 0.458014090 0.206938800
0.657680870 0.636983180 0.506997460
0.561001380 0.578839430 0.508620410
0.607703380 0.773959680 0.506734690
0.256369620 0.491969740 0.263679420
0.155878230 0.537555760 0.224512380
0.348002870 0.541435940 0.339801450
0.437221280 0.476809810 0.340884830
0.362385570 0.424254600 0.464283900
0.618225560 0.572926830 0.459479320
0.655343490 0.723507980 0.461882600
0.648651130 0.420350170 0.455939130
0.583544390 0.319057250 0.385238980
0.578481340 0.364416720 0.580017720
0.268813880 0.524571740 0.165489390
0.296680110 0.511947700 0.334097870
0.180255300 0.563149810 0.130037110
0.120682530 0.598546720 0.252430780
0.616089980 0.581000970 0.349723030
0.638350030 0.498362370 0.483987130
0.651991920 0.712283040 0.351351680
0.702670250 0.765472760 0.477509940
0.382836950 0.478730840 0.381813820
0.332993210 0.461784640 0.549643950
0.459310840 0.556407760 0.347263280
0.603183800 0.368249240 0.473756430
0.613543680 0.383340500 0.667307590
0.618441120 0.256306110 0.347645310
0.190877010 0.500710170 0.363787530
0.210521760 0.580186620 0.329294590
0.243544110 0.545519880 0.134831960
0.249223260 0.375619800 0.322621330
0.286091000 0.379613840 0.230339690
0.227605250 0.381915570 0.212288960
0.097705830 0.464453630 0.156847130
0.108591660 0.440495310 0.269182490
0.146483040 0.418043200 0.183377650
0.161712420 0.586712340 0.087328720
0.092141840 0.586063000 0.277927030
0.364413940 0.561585010 0.250314280
0.346705390 0.600073350 0.400800650
0.460996980 0.424131960 0.392988500
0.439160690 0.459525590 0.244168020
0.330954460 0.375210880 0.423779310
0.401850100 0.389903020 0.503380730
0.301405870 0.478263440 0.538473070
0.348837800 0.492574420 0.593459520
0.482073690 0.571509260 0.301065890
0.465263090 0.578871610 0.406798780
0.653738590 0.638417730 0.580098460
0.691806320 0.618537370 0.494314980
0.628226930 0.623359290 0.327549400
0.560833930 0.569207040 0.580854030
0.538937390 0.541852780 0.476929760
0.546423310 0.628650030 0.497449460
0.606904280 0.824432190 0.477399020
0.609844770 0.779453880 0.579753290
0.575562120 0.749877050 0.491896290
0.659350840 0.750026830 0.313447570
0.703192580 0.800022360 0.522709930
0.660073510 0.415238170 0.359075400
0.687832970 0.399710190 0.510782570
0.541743450 0.287240130 0.417932410
0.575403090 0.361779990 0.305491590
0.541021760 0.413452420 0.586521030
0.561549110 0.294726640 0.591621390
0.620126570 0.432112960 0.681589590
0.640706630 0.354519490 0.680407350
0.642902550 0.267221990 0.303062210
0.627840810 0.218108900 0.388432460
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)
0.20256729 0.52931911 0.30539048
0.25440457 0.39881925 0.25697524
0.12419263 0.45801409 0.20693880
0.65768087 0.63698318 0.50699746
0.56100138 0.57883943 0.50862041
0.60770338 0.77395968 0.50673469
0.25636962 0.49196974 0.26367942
0.15587823 0.53755576 0.22451238
0.34800287 0.54143594 0.33980145
0.43722128 0.47680981 0.34088483
0.36238557 0.42425460 0.46428390
0.61822556 0.57292683 0.45947932
0.65534349 0.72350798 0.46188260
0.64865113 0.42035017 0.45593913
0.58354439 0.31905725 0.38523898
0.57848134 0.36441672 0.58001772
0.26881388 0.52457174 0.16548939
0.29668011 0.51194770 0.33409787
0.18025530 0.56314981 0.13003711
0.12068253 0.59854672 0.25243078
0.61608998 0.58100097 0.34972303
0.63835003 0.49836237 0.48398713
0.65199192 0.71228304 0.35135168
0.70267025 0.76547276 0.47750994
0.38283695 0.47873084 0.38181382
0.33299321 0.46178464 0.54964395
0.45931084 0.55640776 0.34726328
0.60318380 0.36824924 0.47375643
0.61354368 0.38334050 0.66730759
0.61844112 0.25630611 0.34764531
0.19087701 0.50071017 0.36378753
0.21052176 0.58018662 0.32929459
0.24354411 0.54551988 0.13483196
0.24922326 0.37561980 0.32262133
0.28609100 0.37961384 0.23033969
0.22760525 0.38191557 0.21228896
0.09770583 0.46445363 0.15684713
0.10859166 0.44049531 0.26918249
0.14648304 0.41804320 0.18337765
0.16171242 0.58671234 0.08732872
0.09214184 0.58606300 0.27792703
0.36441394 0.56158501 0.25031428
0.34670539 0.60007335 0.40080065
0.46099698 0.42413196 0.39298850
0.43916069 0.45952559 0.24416802
0.33095446 0.37521088 0.42377931
0.40185010 0.38990302 0.50338073
0.30140587 0.47826344 0.53847307
0.34883780 0.49257442 0.59345952
0.48207369 0.57150926 0.30106589
0.46526309 0.57887161 0.40679878
0.65373859 0.63841773 0.58009846
0.69180632 0.61853737 0.49431498
0.62822693 0.62335929 0.32754940
0.56083393 0.56920704 0.58085403
0.53893739 0.54185278 0.47692976
0.54642331 0.62865003 0.49744946
0.60690428 0.82443219 0.47739902
0.60984477 0.77945388 0.57975329
0.57556212 0.74987705 0.49189629
0.65935084 0.75002683 0.31344757
0.70319258 0.80002236 0.52270993
0.66007351 0.41523817 0.35907540
0.68783297 0.39971019 0.51078257
0.54174345 0.28724013 0.41793241
0.57540309 0.36177999 0.30549159
0.54102176 0.41345242 0.58652103
0.56154911 0.29472664 0.59162139
0.62012657 0.43211296 0.68158959
0.64070663 0.35451949 0.68040735
0.64290255 0.26722199 0.30306221
0.62784081 0.21810890 0.38843246
position of ions in cartesian coordinates (Angst):
6.07701870 10.58638220 4.58085720
7.63213710 7.97638500 3.85462860
3.72577890 9.16028180 3.10408200
19.73042610 12.73966360 7.60496190
16.83004140 11.57678860 7.62930615
18.23110140 15.47919360 7.60102035
7.69108860 9.83939480 3.95519130
4.67634690 10.75111520 3.36768570
10.44008610 10.82871880 5.09702175
13.11663840 9.53619620 5.11327245
10.87156710 8.48509200 6.96425850
18.54676680 11.45853660 6.89218980
19.66030470 14.47015960 6.92823900
19.45953390 8.40700340 6.83908695
17.50633170 6.38114500 5.77858470
17.35444020 7.28833440 8.70026580
8.06441640 10.49143480 2.48234085
8.90040330 10.23895400 5.01146805
5.40765900 11.26299620 1.95055665
3.62047590 11.97093440 3.78646170
18.48269940 11.62001940 5.24584545
19.15050090 9.96724740 7.25980695
19.55975760 14.24566080 5.27027520
21.08010750 15.30945520 7.16264910
11.48510850 9.57461680 5.72720730
9.98979630 9.23569280 8.24465925
13.77932520 11.12815520 5.20894920
18.09551400 7.36498480 7.10634645
18.40631040 7.66681000 10.00961385
18.55323360 5.12612220 5.21467965
5.72631030 10.01420340 5.45681295
6.31565280 11.60373240 4.93941885
7.30632330 10.91039760 2.02247940
7.47669780 7.51239600 4.83931995
8.58273000 7.59227680 3.45509535
6.82815750 7.63831140 3.18433440
2.93117490 9.28907260 2.35270695
3.25774980 8.80990620 4.03773735
4.39449120 8.36086400 2.75066475
4.85137260 11.73424680 1.30993080
2.76425520 11.72126000 4.16890545
10.93241820 11.23170020 3.75471420
10.40116170 12.00146700 6.01200975
13.82990940 8.48263920 5.89482750
13.17482070 9.19051180 3.66252030
9.92863380 7.50421760 6.35668965
12.05550300 7.79806040 7.55071095
9.04217610 9.56526880 8.07709605
10.46513400 9.85148840 8.90189280
14.46221070 11.43018520 4.51598835
13.95789270 11.57743220 6.10198170
19.61215770 12.76835460 8.70147690
20.75418960 12.37074740 7.41472470
18.84680790 12.46718580 4.91324100
16.82501790 11.38414080 8.71281045
16.16812170 10.83705560 7.15394640
16.39269930 12.57300060 7.46174190
18.20712840 16.48864380 7.16098530
18.29534310 15.58907760 8.69629935
17.26686360 14.99754100 7.37844435
19.78052520 15.00053660 4.70171355
21.09577740 16.00044720 7.84064895
19.80220530 8.30476340 5.38613100
20.63498910 7.99420380 7.66173855
16.25230350 5.74480260 6.26898615
17.26209270 7.23559980 4.58237385
16.23065280 8.26904840 8.79781545
16.84647330 5.89453280 8.87432085
18.60379710 8.64225920 10.22384385
19.22119890 7.09038980 10.20611025
19.28707650 5.34443980 4.54593315
18.83522430 4.36217800 5.82648690
--------------------------------------------------------------------------------------------------------
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 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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 2379
Maximum index for augmentation-charges 1421 (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) : 0.1447243E+04 (-0.4419210E+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 = 13794.18211752
-Hartree energ DENC = -19312.97881915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71135010
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02237386
eigenvalues EBANDS = -1103.54354898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.24342555 eV
energy without entropy = 1447.22105169 energy(sigma->0) = 1447.23596759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1219382E+04 (-0.1142296E+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 = 13794.18211752
-Hartree energ DENC = -19312.97881915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71135010
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01802260
eigenvalues EBANDS = -2322.92151596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.86110731 eV
energy without entropy = 227.84308471 energy(sigma->0) = 227.85509977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5907101E+03 (-0.5873153E+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 = 13794.18211752
-Hartree energ DENC = -19312.97881915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71135010
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02880528
eigenvalues EBANDS = -2913.64237973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.84897379 eV
energy without entropy = -362.87777906 energy(sigma->0) = -362.85857555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7066163E+02 (-0.7039177E+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 = 13794.18211752
-Hartree energ DENC = -19312.97881915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71135010
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03903891
eigenvalues EBANDS = -2984.31424797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51060839 eV
energy without entropy = -433.54964730 energy(sigma->0) = -433.52362136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1585276E+01 (-0.1582924E+01)
number of electron 184.0000057 magnetization
augmentation part 8.2860717 magnetization
Broyden mixing:
rms(total) = 0.42607E+01 rms(broyden)= 0.42583E+01
rms(prec ) = 0.44210E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -19312.97881915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71135010
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03934135
eigenvalues EBANDS = -2985.89982601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.09588400 eV
energy without entropy = -435.13522535 energy(sigma->0) = -435.10899778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4599739E+02 (-0.1480445E+02)
number of electron 184.0000043 magnetization
augmentation part 6.3928839 magnetization
Broyden mixing:
rms(total) = 0.20791E+01 rms(broyden)= 0.20783E+01
rms(prec ) = 0.21175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -19741.89736195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.03044656
PAW double counting = 10121.48787835 -9975.99610225
entropy T*S EENTRO = 0.04590262
eigenvalues EBANDS = -2531.19308423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09849777 eV
energy without entropy = -389.14440040 energy(sigma->0) = -389.11379865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3479222E+01 (-0.1330156E+01)
number of electron 184.0000040 magnetization
augmentation part 6.0994681 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10394E+01
rms(prec ) = 0.10648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
1.2898 1.2898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -19884.69807208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.25949159
PAW double counting = 15015.47779875 -14870.70903528
entropy T*S EENTRO = 0.03130923
eigenvalues EBANDS = -2392.40459085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61927553 eV
energy without entropy = -385.65058476 energy(sigma->0) = -385.62971194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1471877E+01 (-0.2100818E+00)
number of electron 184.0000041 magnetization
augmentation part 6.1961593 magnetization
Broyden mixing:
rms(total) = 0.42852E+00 rms(broyden)= 0.42845E+00
rms(prec ) = 0.44780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4778
2.2804 1.0765 1.0765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -19957.79369124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.24911787
PAW double counting = 17232.60722172 -17088.04724002
entropy T*S EENTRO = 0.03880588
eigenvalues EBANDS = -2321.62543550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14739816 eV
energy without entropy = -384.18620404 energy(sigma->0) = -384.16033345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5574934E+00 (-0.1207426E+00)
number of electron 184.0000041 magnetization
augmentation part 6.1677384 magnetization
Broyden mixing:
rms(total) = 0.12566E+00 rms(broyden)= 0.12551E+00
rms(prec ) = 0.14533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
2.2875 1.1182 0.9536 0.9536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20041.01008598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46730734
PAW double counting = 18916.42461876 -18772.17251639
entropy T*S EENTRO = 0.02855439
eigenvalues EBANDS = -2241.75160601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58990476 eV
energy without entropy = -383.61845915 energy(sigma->0) = -383.59942289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4870171E-01 (-0.4794719E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1591913 magnetization
Broyden mixing:
rms(total) = 0.96562E-01 rms(broyden)= 0.96397E-01
rms(prec ) = 0.11288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2051
2.3077 1.1362 0.9771 0.8022 0.8022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20058.19401326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.89698368
PAW double counting = 18966.28606865 -18822.00050922
entropy T*S EENTRO = 0.02856567
eigenvalues EBANDS = -2224.98212170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54120305 eV
energy without entropy = -383.56976872 energy(sigma->0) = -383.55072494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4015847E-01 (-0.6183459E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1561708 magnetization
Broyden mixing:
rms(total) = 0.64375E-01 rms(broyden)= 0.64340E-01
rms(prec ) = 0.80953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2351
2.2266 1.4644 1.0999 1.0999 0.7600 0.7600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20067.37805771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10287569
PAW double counting = 18991.49030692 -18847.17936678
entropy T*S EENTRO = 0.04285886
eigenvalues EBANDS = -2216.00348468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50104457 eV
energy without entropy = -383.54390344 energy(sigma->0) = -383.51533086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1316658E-01 (-0.4937932E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1579824 magnetization
Broyden mixing:
rms(total) = 0.10248E+00 rms(broyden)= 0.10224E+00
rms(prec ) = 0.11578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1591
2.0338 2.0338 1.0704 1.0704 0.7504 0.7504 0.4043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20085.78672326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40641348
PAW double counting = 18977.37577546 -18832.99864755
entropy T*S EENTRO = 0.04717726
eigenvalues EBANDS = -2197.95569650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48787799 eV
energy without entropy = -383.53505525 energy(sigma->0) = -383.50360375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2088865E-01 (-0.4210275E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1534259 magnetization
Broyden mixing:
rms(total) = 0.41601E-01 rms(broyden)= 0.41180E-01
rms(prec ) = 0.54583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1756
2.3189 2.3189 1.0898 1.0898 0.7212 0.7212 0.6983 0.4465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20093.03007720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53541045
PAW double counting = 18968.81006761 -18824.41586919
entropy T*S EENTRO = 0.04600061
eigenvalues EBANDS = -2190.83634474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46698934 eV
energy without entropy = -383.51298995 energy(sigma->0) = -383.48232288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3893491E-02 (-0.7104484E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1507803 magnetization
Broyden mixing:
rms(total) = 0.52309E-01 rms(broyden)= 0.52131E-01
rms(prec ) = 0.61956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2057
2.5981 2.5981 1.1403 1.1403 1.0093 0.7930 0.7930 0.3896 0.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20108.11039269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78103121
PAW double counting = 18956.47339138 -18812.04583773
entropy T*S EENTRO = 0.04865236
eigenvalues EBANDS = -2176.03376350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46309585 eV
energy without entropy = -383.51174821 energy(sigma->0) = -383.47931330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5184436E-05 (-0.6789847E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1520321 magnetization
Broyden mixing:
rms(total) = 0.61465E-01 rms(broyden)= 0.61288E-01
rms(prec ) = 0.69510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1862
2.9903 2.5795 1.1457 1.1457 1.0476 0.8434 0.8434 0.5827 0.3419 0.3419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20119.08687237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92781962
PAW double counting = 18940.51480169 -18796.06592083
entropy T*S EENTRO = 0.05217009
eigenvalues EBANDS = -2165.22891198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46309067 eV
energy without entropy = -383.51526076 energy(sigma->0) = -383.48048070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1712230E-02 (-0.1332074E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1495788 magnetization
Broyden mixing:
rms(total) = 0.24781E-01 rms(broyden)= 0.24631E-01
rms(prec ) = 0.31061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
3.1695 2.5596 1.1845 1.1845 1.1910 0.7776 0.7776 0.7711 0.7711 0.3532
0.3532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20126.84442438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02580062
PAW double counting = 18928.49971468 -18784.04315584
entropy T*S EENTRO = 0.05158577
eigenvalues EBANDS = -2157.57472241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46137844 eV
energy without entropy = -383.51296421 energy(sigma->0) = -383.47857369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9728439E-02 (-0.1967224E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1471645 magnetization
Broyden mixing:
rms(total) = 0.31812E-01 rms(broyden)= 0.31666E-01
rms(prec ) = 0.36371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1449
3.3391 2.5343 1.2470 1.2470 1.0955 0.8110 0.8110 0.8443 0.6782 0.4373
0.3470 0.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20133.33307737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07805317
PAW double counting = 18917.08188511 -18772.62435725
entropy T*S EENTRO = 0.04906087
eigenvalues EBANDS = -2151.14649453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47110688 eV
energy without entropy = -383.52016775 energy(sigma->0) = -383.48746050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2871335E-02 (-0.1797919E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1476398 magnetization
Broyden mixing:
rms(total) = 0.24652E-01 rms(broyden)= 0.24644E-01
rms(prec ) = 0.28621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2063
3.8111 2.5416 1.6922 1.4333 1.0809 1.0809 0.8379 0.8379 0.5714 0.5400
0.5400 0.3574 0.3574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20136.01062700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09736271
PAW double counting = 18913.44038110 -18768.98013147
entropy T*S EENTRO = 0.04960036
eigenvalues EBANDS = -2148.49438703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47397821 eV
energy without entropy = -383.52357858 energy(sigma->0) = -383.49051167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1030422E-01 (-0.1889480E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1473855 magnetization
Broyden mixing:
rms(total) = 0.26926E-01 rms(broyden)= 0.26918E-01
rms(prec ) = 0.30557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2343
4.2187 2.4943 1.9697 1.3901 1.0546 1.0546 0.8735 0.8735 0.7660 0.7660
0.7099 0.3540 0.3540 0.4013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20142.44100824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13300623
PAW double counting = 18906.56221922 -18762.09940523
entropy T*S EENTRO = 0.04888079
eigenvalues EBANDS = -2142.11179832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48428243 eV
energy without entropy = -383.53316322 energy(sigma->0) = -383.50057603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4462925E-02 (-0.2277077E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1479234 magnetization
Broyden mixing:
rms(total) = 0.80387E-02 rms(broyden)= 0.79651E-02
rms(prec ) = 0.98027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
4.9040 2.4895 2.2306 1.4089 1.0838 1.0838 0.9940 0.9940 0.7976 0.7976
0.6900 0.6900 0.3544 0.3544 0.4052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20145.13772866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14608956
PAW double counting = 18906.65166903 -18762.18787583
entropy T*S EENTRO = 0.04958298
eigenvalues EBANDS = -2139.43430555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48874535 eV
energy without entropy = -383.53832834 energy(sigma->0) = -383.50527301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7338241E-02 (-0.5940103E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1476620 magnetization
Broyden mixing:
rms(total) = 0.78482E-02 rms(broyden)= 0.78449E-02
rms(prec ) = 0.92461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3498
5.6479 2.6583 2.4209 1.3913 1.3913 1.1036 0.7996 0.7996 0.8783 0.8783
0.9598 0.7809 0.7809 0.3543 0.3543 0.3976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20147.77056145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15042073
PAW double counting = 18906.75022999 -18762.28479569
entropy T*S EENTRO = 0.04950775
eigenvalues EBANDS = -2136.81470805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49608360 eV
energy without entropy = -383.54559135 energy(sigma->0) = -383.51258618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5898533E-02 (-0.3724240E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1477788 magnetization
Broyden mixing:
rms(total) = 0.30218E-02 rms(broyden)= 0.29925E-02
rms(prec ) = 0.37258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
6.4119 2.9614 2.3942 1.4876 1.4876 1.0075 1.0075 0.7702 0.7702 1.0816
0.9174 0.9174 0.8080 0.8080 0.3543 0.3543 0.3985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20149.36219599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14859648
PAW double counting = 18909.35854685 -18764.89233113
entropy T*S EENTRO = 0.04989304
eigenvalues EBANDS = -2135.22831450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50198213 eV
energy without entropy = -383.55187517 energy(sigma->0) = -383.51861314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4101088E-02 (-0.2151885E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1477400 magnetization
Broyden mixing:
rms(total) = 0.28535E-02 rms(broyden)= 0.28402E-02
rms(prec ) = 0.33399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4525
6.9933 3.1689 2.3482 1.5482 1.5482 1.5052 1.1664 1.1664 0.9683 0.8344
0.8344 0.7787 0.7787 0.6995 0.6995 0.3543 0.3543 0.3983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20150.27815055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14569720
PAW double counting = 18910.90785130 -18766.44130904
entropy T*S EENTRO = 0.04989298
eigenvalues EBANDS = -2134.31388822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50608322 eV
energy without entropy = -383.55597620 energy(sigma->0) = -383.52271421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2626044E-02 (-0.1395696E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1477967 magnetization
Broyden mixing:
rms(total) = 0.25276E-02 rms(broyden)= 0.25178E-02
rms(prec ) = 0.28870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4646
7.2086 3.3684 2.3876 1.9805 1.9805 1.1344 1.0273 1.0273 0.8994 0.8994
0.7706 0.7706 0.8937 0.8937 0.7391 0.7391 0.3543 0.3543 0.3983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20150.63609777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14186406
PAW double counting = 18911.86880490 -18767.40209355
entropy T*S EENTRO = 0.05000580
eigenvalues EBANDS = -2133.95501581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50870926 eV
energy without entropy = -383.55871506 energy(sigma->0) = -383.52537786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1268231E-02 (-0.5238877E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1477353 magnetization
Broyden mixing:
rms(total) = 0.14499E-02 rms(broyden)= 0.14481E-02
rms(prec ) = 0.16754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5345
7.7688 3.9432 2.3358 2.3358 1.7604 1.3593 1.2498 1.2498 1.0608 1.0608
0.8530 0.8530 0.7808 0.7808 0.7640 0.7135 0.7135 0.3543 0.3543 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20150.79626742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14020529
PAW double counting = 18912.40037630 -18767.93378353
entropy T*S EENTRO = 0.04988983
eigenvalues EBANDS = -2133.79422109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50997749 eV
energy without entropy = -383.55986732 energy(sigma->0) = -383.52660744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1226410E-02 (-0.7978187E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1476675 magnetization
Broyden mixing:
rms(total) = 0.95682E-03 rms(broyden)= 0.95465E-03
rms(prec ) = 0.10590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5151
7.8378 4.1830 2.4733 2.4733 1.5783 1.5783 1.0405 1.0405 1.0493 1.0493
0.7882 0.7882 0.8390 0.8390 0.8592 0.8592 0.7174 0.7174 0.3543 0.3543
0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20150.90583617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13737326
PAW double counting = 18912.58019138 -18768.11358944
entropy T*S EENTRO = 0.04993409
eigenvalues EBANDS = -2133.68310014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51120390 eV
energy without entropy = -383.56113799 energy(sigma->0) = -383.52784860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2698179E-03 (-0.7731265E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1476541 magnetization
Broyden mixing:
rms(total) = 0.75283E-03 rms(broyden)= 0.75232E-03
rms(prec ) = 0.84610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5498
8.1219 4.5421 2.5761 2.5761 1.5920 1.5920 1.0911 1.0911 1.1655 1.1655
1.0234 1.0234 0.8440 0.8440 0.7813 0.7813 0.7546 0.7115 0.7115 0.3543
0.3543 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20150.92671483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13714401
PAW double counting = 18912.54877426 -18768.08221128
entropy T*S EENTRO = 0.04995928
eigenvalues EBANDS = -2133.66224828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51147372 eV
energy without entropy = -383.56143300 energy(sigma->0) = -383.52812681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2753553E-03 (-0.1497901E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1476614 magnetization
Broyden mixing:
rms(total) = 0.59076E-03 rms(broyden)= 0.58864E-03
rms(prec ) = 0.66994E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5640
8.1768 4.8807 2.5936 2.5936 1.9216 1.9216 1.0743 1.0743 1.1612 1.0744
1.0744 0.8685 0.8685 0.7818 0.7818 0.8997 0.8997 0.7876 0.7155 0.7155
0.3543 0.3543 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20150.94437655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13646867
PAW double counting = 18912.35107744 -18767.88446913
entropy T*S EENTRO = 0.04994101
eigenvalues EBANDS = -2133.64421363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51174908 eV
energy without entropy = -383.56169008 energy(sigma->0) = -383.52839608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1535895E-03 (-0.4694035E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1476575 magnetization
Broyden mixing:
rms(total) = 0.50303E-03 rms(broyden)= 0.50224E-03
rms(prec ) = 0.56102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5868
8.3414 5.1806 2.7328 2.7328 2.0868 2.0868 1.0234 1.0234 1.1366 1.1366
1.1011 1.1011 0.8634 0.8634 0.7803 0.7803 0.9459 0.8236 0.8236 0.7060
0.7060 0.3543 0.3543 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20150.95637157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13646243
PAW double counting = 18912.38981556 -18767.92327293
entropy T*S EENTRO = 0.04997385
eigenvalues EBANDS = -2133.63233312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51190266 eV
energy without entropy = -383.56187651 energy(sigma->0) = -383.52856061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1086411E-03 (-0.3102230E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1476620 magnetization
Broyden mixing:
rms(total) = 0.40933E-03 rms(broyden)= 0.40919E-03
rms(prec ) = 0.44964E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6182
8.5809 5.5509 2.9541 2.4583 2.1222 2.1222 1.1083 1.1083 1.3164 1.3164
1.2981 1.0880 1.0880 0.8584 0.8584 0.7815 0.7815 0.9144 0.8074 0.8074
0.7135 0.7135 0.3543 0.3543 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20150.96324459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13615691
PAW double counting = 18912.15065922 -18767.68409916
entropy T*S EENTRO = 0.04995569
eigenvalues EBANDS = -2133.62526249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51201131 eV
energy without entropy = -383.56196700 energy(sigma->0) = -383.52866320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5706538E-04 (-0.2685196E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1476527 magnetization
Broyden mixing:
rms(total) = 0.19043E-03 rms(broyden)= 0.18918E-03
rms(prec ) = 0.21230E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6365
8.5990 5.8904 3.0774 2.6514 2.2870 2.2870 1.5161 1.0961 1.0961 1.2041
1.2041 1.0968 1.0505 1.0505 0.8629 0.8629 0.7810 0.7810 0.9349 0.8474
0.8474 0.7091 0.7091 0.3543 0.3543 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20150.97865278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13634228
PAW double counting = 18912.26007411 -18767.79356623
entropy T*S EENTRO = 0.04993094
eigenvalues EBANDS = -2133.61001981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51206837 eV
energy without entropy = -383.56199931 energy(sigma->0) = -383.52871202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3714747E-04 (-0.1401931E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1476535 magnetization
Broyden mixing:
rms(total) = 0.14418E-03 rms(broyden)= 0.14375E-03
rms(prec ) = 0.15586E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6536
8.6926 6.1071 3.7464 2.6623 2.2816 1.7256 1.7256 1.4315 1.4315 1.1447
1.1447 1.2140 1.0664 1.0664 0.8659 0.8659 0.7809 0.7809 0.8919 0.8919
0.8006 0.8006 0.7102 0.7102 0.3543 0.3543 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20150.98492459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13633685
PAW double counting = 18912.21237544 -18767.74587891
entropy T*S EENTRO = 0.04993327
eigenvalues EBANDS = -2133.60377070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51210552 eV
energy without entropy = -383.56203879 energy(sigma->0) = -383.52874994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1236103E-04 (-0.8409089E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1476565 magnetization
Broyden mixing:
rms(total) = 0.11620E-03 rms(broyden)= 0.11612E-03
rms(prec ) = 0.12612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6496
8.7213 6.2174 3.7409 2.6443 2.3107 2.0046 2.0046 1.4720 1.4720 1.1211
1.1211 1.1409 1.0480 1.0480 0.7809 0.7809 0.8670 0.8670 0.9006 0.8822
0.8822 0.8167 0.8167 0.7103 0.7103 0.3543 0.3543 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20150.98981720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13636563
PAW double counting = 18912.11771570 -18767.65120419
entropy T*S EENTRO = 0.04993731
eigenvalues EBANDS = -2133.59893825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51211788 eV
energy without entropy = -383.56205519 energy(sigma->0) = -383.52876365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8150519E-05 (-0.3881159E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1476565 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13794.18211752
-Hartree energ DENC = -20150.99398951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13639597
PAW double counting = 18912.13576608 -18767.66924596
entropy T*S EENTRO = 0.04994018
eigenvalues EBANDS = -2133.59481592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51212603 eV
energy without entropy = -383.56206621 energy(sigma->0) = -383.52877276
--------------------------------------------------------------------------------------------------------
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 -57.5927 2 -57.4187 3 -57.9756 4 -57.6467 5 -57.5798
6 -58.0277 7 -93.0718 8 -93.5244 9 -93.0548 10 -92.7877
11 -92.7824 12 -93.1912 13 -93.5719 14 -93.1467 15 -92.8328
16 -92.8026 17 -79.3716 18 -79.7136 19 -80.4461 20 -80.2528
21 -79.5010 22 -79.8057 23 -80.4969 24 -80.2859 25 -71.9792
26 -72.2359 27 -72.2575 28 -71.9517 29 -72.1603 30 -72.3416
31 -41.7136 32 -41.6218 33 -43.4151 34 -41.2227 35 -41.1776
36 -41.2825 37 -41.7739 38 -41.8070 39 -41.7428 40 -44.7646
41 -44.6821 42 -39.7859 43 -39.7596 44 -39.7139 45 -39.7755
46 -39.7281 47 -39.8183 48 -42.9314 49 -42.9354 50 -42.9132
51 -42.9923 52 -41.7654 53 -41.6760 54 -43.5424 55 -41.3767
56 -41.3159 57 -41.4545 58 -41.8116 59 -41.8452 60 -41.7917
61 -44.8159 62 -44.7407 63 -39.9131 64 -39.8472 65 -39.8672
66 -39.8260 67 -39.7407 68 -39.7974 69 -42.9003 70 -42.9177
71 -43.0539 72 -43.0521
E-fermi : -5.1948 XC(G=0): -1.0395 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0608 2.00000
2 -25.0177 2.00000
3 -24.5051 2.00000
4 -24.4601 2.00000
5 -24.1465 2.00000
6 -24.0585 2.00000
7 -23.6377 2.00000
8 -23.5285 2.00000
9 -20.5223 2.00000
10 -20.5142 2.00000
11 -20.3348 2.00000
12 -20.3284 2.00000
13 -19.5604 2.00000
14 -19.5378 2.00000
15 -17.2903 2.00000
16 -17.2383 2.00000
17 -16.7970 2.00000
18 -16.7091 2.00000
19 -16.3978 2.00000
20 -16.2841 2.00000
21 -13.7150 2.00000
22 -13.5995 2.00000
23 -13.3714 2.00000
24 -13.2420 2.00000
25 -12.8142 2.00000
26 -12.7646 2.00000
27 -12.5585 2.00000
28 -12.5244 2.00000
29 -12.2729 2.00000
30 -12.1541 2.00000
31 -11.7054 2.00000
32 -11.6390 2.00000
33 -11.4577 2.00000
34 -11.3478 2.00000
35 -11.3030 2.00000
36 -11.2980 2.00000
37 -10.5591 2.00000
38 -10.5268 2.00000
39 -10.2417 2.00000
40 -10.1896 2.00000
41 -9.9989 2.00000
42 -9.9383 2.00000
43 -9.8473 2.00000
44 -9.7955 2.00000
45 -9.6566 2.00000
46 -9.6247 2.00000
47 -9.5628 2.00000
48 -9.4927 2.00000
49 -9.4603 2.00000
50 -9.3903 2.00000
51 -9.2690 2.00000
52 -9.1695 2.00000
53 -9.1563 2.00000
54 -9.0964 2.00000
55 -9.0826 2.00000
56 -8.9539 2.00000
57 -8.7952 2.00000
58 -8.7321 2.00000
59 -8.6477 2.00000
60 -8.6316 2.00000
61 -8.4804 2.00000
62 -8.4550 2.00000
63 -8.2282 2.00000
64 -8.1971 2.00000
65 -8.0911 2.00000
66 -8.0850 2.00000
67 -7.9339 2.00000
68 -7.9254 2.00000
69 -7.8391 2.00000
70 -7.8060 2.00000
71 -7.5388 2.00000
72 -7.4717 2.00000
73 -7.4342 2.00000
74 -7.3552 2.00000
75 -7.1935 2.00000
76 -7.1018 2.00000
77 -7.0789 2.00000
78 -7.0343 2.00000
79 -6.8791 2.00000
80 -6.8615 2.00000
81 -6.7704 2.00000
82 -6.7401 2.00000
83 -6.7036 2.00000
84 -6.5719 2.00000
85 -6.0981 2.00000
86 -6.0493 2.00000
87 -5.9613 2.00000
88 -5.9033 2.00001
89 -5.4043 2.05878
90 -5.4003 2.05551
91 -5.3535 1.97694
92 -5.3317 1.90876
93 -0.8320 -0.00000
94 -0.7731 -0.00000
95 -0.3726 -0.00000
96 -0.3475 -0.00000
97 -0.2074 -0.00000
98 -0.1095 -0.00000
99 -0.0661 -0.00000
100 -0.0450 -0.00000
101 0.1395 0.00000
102 0.2377 0.00000
103 0.2844 0.00000
104 0.3316 0.00000
105 0.3719 0.00000
106 0.4068 0.00000
107 0.5087 0.00000
108 0.5223 0.00000
109 0.5407 0.00000
110 0.5967 0.00000
111 0.6334 0.00000
112 0.6592 0.00000
113 0.6722 0.00000
114 0.6947 0.00000
115 0.7483 0.00000
116 0.7571 0.00000
117 0.8011 0.00000
118 0.8136 0.00000
119 0.8292 0.00000
120 0.8404 0.00000
121 0.9031 0.00000
122 0.9165 0.00000
123 0.9234 0.00000
124 1.0306 0.00000
125 1.0470 0.00000
126 1.0793 0.00000
127 1.0965 0.00000
128 1.1126 0.00000
129 1.1404 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.010
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.003 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.257 -3.076 0.099 0.200 -0.039 0.015 0.031 -0.006
-3.076 1.331 -0.075 -0.158 0.036 -0.008 -0.017 0.004
0.099 -0.075 1.591 -0.001 -0.005 0.137 -0.003 0.006
0.200 -0.158 -0.001 1.587 0.002 -0.003 0.131 -0.002
-0.039 0.036 -0.005 0.002 1.601 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -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 5061.10893 3574.49559 5158.56473 595.29436 -449.93698 1360.32431
Hartree 7060.89845 5700.72136 7389.37564 496.55156 -377.41464 1318.88451
E(xc) -723.81201 -724.00922 -723.84770 0.27322 -0.30319 -0.11242
Local -14114.58285-11263.36282-14515.05412 -1084.27082 805.50979 -2681.10409
n-local -65.35851 -63.03792 -64.59611 0.09593 -0.23769 -1.37126
augment 11.01786 10.17687 10.07415 -0.32619 1.47340 -0.04644
Kinetic 2746.55471 2741.08628 2721.51647 -7.40641 20.89771 3.53232
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4106689 -11.1671172 -11.2041969 0.2116566 -0.0115918 0.1069333
in kB -2.0313239 -1.9879669 -1.9945678 0.0376790 -0.0020636 0.0190362
external PRESSURE = -2.0046195 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
-----------------------------------------------------------------------------------------------
0.925E+02 -.318E+02 -.107E+03 -.914E+02 0.304E+02 0.104E+03 -.109E+01 0.132E+01 0.328E+01 0.144E-03 -.411E-04 0.122E-03
0.523E+02 0.182E+03 0.267E+02 -.519E+02 -.179E+03 -.264E+02 -.345E+00 -.307E+01 -.284E+00 0.213E-03 -.496E-06 0.392E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.167E+01 -.255E+01 -.246E+00 0.883E-04 0.139E-04 0.252E-04
-.122E+03 -.282E+02 -.105E+03 0.120E+03 0.283E+02 0.102E+03 0.271E+01 -.156E+00 0.258E+01 -.687E-04 0.103E-03 0.262E-05
0.872E+02 -.524E+02 -.857E+02 -.843E+02 0.518E+02 0.845E+02 -.288E+01 0.570E+00 0.120E+01 -.359E-03 0.148E-03 -.277E-04
0.565E+02 -.147E+03 -.622E+02 -.543E+02 0.145E+03 0.609E+02 -.224E+01 0.168E+01 0.126E+01 -.130E-03 -.986E-04 0.993E-04
0.785E+02 0.538E+02 -.263E+01 -.807E+02 -.557E+02 0.102E+01 0.225E+01 0.188E+01 0.159E+01 0.915E-04 -.938E-04 -.524E-04
0.112E+03 0.229E+02 -.208E+02 -.112E+03 -.257E+02 0.226E+02 0.165E+00 0.284E+01 -.170E+01 0.151E-03 -.845E-04 0.494E-04
-.312E+02 -.160E+03 0.259E+02 0.328E+02 0.162E+03 -.271E+02 -.167E+01 -.260E+01 0.122E+01 0.758E-03 -.336E-03 0.273E-03
-.610E+02 0.938E+02 0.733E+02 0.625E+02 -.949E+02 -.741E+02 -.158E+01 0.110E+01 0.863E+00 -.516E-03 0.444E-03 0.176E-03
0.878E+01 0.161E+03 -.743E+02 -.902E+01 -.163E+03 0.756E+02 0.222E+00 0.224E+01 -.131E+01 0.115E-03 0.538E-03 -.241E-03
-.224E+02 -.478E+02 -.471E+02 0.209E+02 0.506E+02 0.474E+02 0.161E+01 -.279E+01 -.359E+00 -.353E-03 0.534E-03 -.416E-03
-.351E+02 -.866E+02 -.560E+02 0.332E+02 0.862E+02 0.586E+02 0.193E+01 0.444E+00 -.264E+01 0.197E-05 0.716E-05 -.638E-04
-.201E+03 0.100E+03 0.497E+02 0.203E+03 -.103E+03 -.512E+02 -.197E+01 0.223E+01 0.154E+01 0.436E-03 0.679E-04 -.137E-03
0.595E+02 0.953E+02 0.858E+02 -.614E+02 -.956E+02 -.875E+02 0.189E+01 0.385E+00 0.164E+01 -.860E-03 0.509E-03 -.774E-04
0.829E+02 0.107E+03 -.976E+02 -.842E+02 -.107E+03 0.995E+02 0.133E+01 0.196E+00 -.184E+01 -.244E-03 0.935E-04 0.548E-03
-.929E+02 -.625E+02 0.260E+03 0.129E+03 0.590E+02 -.271E+03 -.356E+02 0.355E+01 0.106E+02 0.323E-03 -.138E-03 0.718E-04
0.650E+02 -.543E+02 -.101E+03 -.717E+02 0.509E+02 0.119E+03 0.664E+01 0.336E+01 -.173E+02 0.717E-03 -.141E-03 0.141E-03
0.588E+02 -.110E+03 0.243E+03 -.250E+02 0.101E+03 -.242E+03 -.338E+02 0.926E+01 -.127E+01 0.203E-03 -.155E-03 -.327E-04
0.227E+03 -.228E+03 -.537E+02 -.211E+03 0.262E+03 0.459E+02 -.160E+02 -.332E+02 0.779E+01 0.116E-03 -.159E-03 0.178E-03
-.200E+02 0.264E+02 0.287E+03 0.517E+01 -.554E+02 -.306E+03 0.148E+02 0.290E+02 0.185E+02 -.268E-03 0.142E-03 -.376E-03
-.194E+03 0.452E+02 -.841E+02 0.200E+03 -.432E+02 0.989E+02 -.582E+01 -.197E+01 -.148E+02 -.244E-04 0.480E-03 -.172E-03
-.833E+02 -.113E+03 0.249E+03 0.740E+02 0.798E+02 -.255E+03 0.919E+01 0.333E+02 0.568E+01 -.909E-04 -.184E-03 -.176E-03
-.302E+03 -.172E+03 -.281E+02 0.328E+03 0.159E+03 0.420E+01 -.260E+02 0.133E+02 0.239E+02 -.272E-04 -.195E-03 -.685E-04
-.182E+02 0.470E+02 -.688E+01 0.181E+02 -.485E+02 0.735E+01 0.542E-01 0.147E+01 -.460E+00 0.241E-03 0.237E-03 0.166E-03
0.903E+02 0.414E+02 -.200E+03 -.891E+02 -.569E+02 0.203E+03 -.114E+01 0.155E+02 -.325E+01 0.183E-03 0.599E-04 -.267E-03
-.131E+02 -.120E+03 0.599E+02 -.598E+00 0.120E+03 -.645E+02 0.137E+02 0.864E-02 0.450E+01 -.837E-03 -.125E-03 -.150E-03
-.289E+02 0.123E+03 0.731E+00 0.279E+02 -.123E+03 -.405E+00 0.103E+01 0.543E+00 -.357E+00 -.284E-03 0.447E-03 0.321E-03
-.595E+02 0.767E+02 -.208E+03 0.460E+02 -.821E+02 0.214E+03 0.135E+02 0.542E+01 -.633E+01 -.102E-03 0.156E-03 0.357E-03
-.679E+02 0.179E+03 0.982E+02 0.542E+02 -.180E+03 -.104E+03 0.137E+02 0.934E+00 0.570E+01 0.168E-03 0.794E-04 0.891E-04
0.427E+02 0.277E+02 -.719E+02 -.444E+02 -.304E+02 0.761E+02 0.164E+01 0.270E+01 -.421E+01 0.321E-04 0.461E-05 0.349E-04
0.751E+01 -.739E+02 -.425E+02 -.637E+01 0.787E+02 0.443E+02 -.115E+01 -.485E+01 -.176E+01 0.304E-04 -.251E-04 0.348E-04
0.435E+02 -.478E+02 0.771E+02 -.496E+02 0.512E+02 -.810E+02 0.607E+01 -.347E+01 0.393E+01 0.484E-04 -.211E-04 -.423E-05
0.253E+02 0.632E+02 -.495E+02 -.260E+02 -.655E+02 0.544E+02 0.721E+00 0.232E+01 -.481E+01 0.554E-04 0.109E-04 0.895E-05
-.375E+02 0.599E+02 0.335E+02 0.422E+02 -.619E+02 -.354E+02 -.466E+01 0.192E+01 0.195E+01 0.426E-04 0.103E-04 0.187E-04
0.484E+02 0.581E+02 0.410E+02 -.523E+02 -.598E+02 -.443E+02 0.387E+01 0.170E+01 0.328E+01 0.554E-04 -.381E-05 0.369E-05
0.708E+02 0.141E+02 0.469E+02 -.746E+02 -.135E+02 -.505E+02 0.387E+01 -.574E+00 0.367E+01 0.154E-04 0.412E-05 -.703E-05
0.556E+02 0.404E+02 -.476E+02 -.579E+02 -.421E+02 0.521E+02 0.228E+01 0.177E+01 -.451E+01 0.155E-04 0.862E-05 0.287E-04
0.207E+01 0.678E+02 0.276E+02 0.117E+01 -.718E+02 -.293E+02 -.324E+01 0.395E+01 0.175E+01 0.320E-04 0.179E-05 -.321E-05
0.634E+02 -.610E+02 0.925E+02 -.679E+02 0.651E+02 -.981E+02 0.458E+01 -.408E+01 0.559E+01 0.264E-04 -.187E-04 -.240E-04
0.112E+03 0.444E+00 -.442E+02 -.119E+03 -.231E+01 0.474E+02 0.735E+01 0.188E+01 -.328E+01 -.420E-04 -.314E-04 0.608E-04
-.141E+02 -.345E+02 0.481E+02 0.151E+02 0.354E+02 -.510E+02 -.103E+01 -.880E+00 0.288E+01 0.726E-04 -.650E-04 0.888E-04
0.653E+01 -.625E+02 -.270E+02 -.661E+01 0.650E+02 0.289E+02 0.681E-01 -.246E+01 -.191E+01 0.764E-04 -.108E-03 0.366E-05
-.168E+02 0.411E+02 -.845E+01 0.183E+02 -.433E+02 0.101E+02 -.148E+01 0.217E+01 -.159E+01 -.165E-03 0.113E-03 -.421E-04
-.887E+01 0.225E+02 0.551E+02 0.898E+01 -.232E+02 -.582E+02 -.105E+00 0.732E+00 0.300E+01 -.628E-04 0.798E-04 0.111E-03
0.246E+02 0.596E+02 -.133E+01 -.265E+02 -.616E+02 0.634E-01 0.195E+01 0.205E+01 0.126E+01 0.637E-04 0.100E-03 0.834E-05
-.187E+02 0.435E+02 -.307E+02 0.211E+02 -.449E+02 0.320E+02 -.247E+01 0.147E+01 -.123E+01 -.670E-04 0.117E-03 -.772E-04
0.849E+02 -.192E+02 -.256E+02 -.917E+02 0.214E+02 0.245E+02 0.675E+01 -.225E+01 0.114E+01 0.157E-03 -.283E-04 -.439E-05
-.193E+02 -.437E+02 -.778E+02 0.226E+02 0.479E+02 0.825E+02 -.333E+01 -.425E+01 -.470E+01 -.381E-04 -.616E-04 -.137E-03
-.449E+02 -.387E+02 0.669E+02 0.496E+02 0.409E+02 -.719E+02 -.474E+01 -.217E+01 0.493E+01 -.255E-03 -.930E-04 0.152E-03
-.587E+01 -.542E+02 -.596E+02 0.707E+01 0.575E+02 0.660E+02 -.120E+01 -.326E+01 -.634E+01 -.149E-03 -.145E-03 -.235E-03
-.196E+02 -.997E+01 -.855E+02 0.191E+02 0.101E+02 0.908E+02 0.523E+00 -.896E-01 -.524E+01 -.298E-04 0.269E-04 0.489E-04
-.927E+02 0.161E+02 -.769E+01 0.976E+02 -.179E+02 0.682E+01 -.490E+01 0.178E+01 0.860E+00 0.105E-04 0.187E-04 -.125E-04
-.342E+02 -.624E+02 0.744E+02 0.372E+02 0.693E+02 -.773E+02 -.294E+01 -.688E+01 0.293E+01 -.111E-03 -.179E-03 0.216E-04
0.166E+02 -.360E+01 -.798E+02 -.166E+02 0.263E+01 0.851E+02 0.803E-01 0.963E+00 -.529E+01 -.789E-04 0.476E-04 0.518E-05
0.463E+02 0.254E+02 0.747E+01 -.496E+02 -.291E+02 -.980E+01 0.326E+01 0.364E+01 0.232E+01 -.111E-03 0.634E-04 -.250E-04
0.425E+02 -.631E+02 -.902E+01 -.446E+02 0.680E+02 0.821E+01 0.216E+01 -.481E+01 0.799E+00 -.718E-04 -.218E-04 -.185E-05
0.116E+02 -.814E+02 0.140E+02 -.118E+02 0.863E+02 -.161E+02 0.172E+00 -.492E+01 0.213E+01 -.265E-04 -.539E-04 0.259E-04
0.468E+01 -.348E+02 -.733E+02 -.443E+01 0.354E+02 0.785E+02 -.237E+00 -.553E+00 -.531E+01 -.300E-04 -.222E-04 0.341E-04
0.626E+02 -.138E+02 -.465E+00 -.674E+02 0.115E+02 -.616E+00 0.475E+01 0.231E+01 0.108E+01 -.251E-04 -.195E-04 0.193E-04
-.333E+02 -.890E+02 0.865E+02 0.352E+02 0.953E+02 -.916E+02 -.188E+01 -.632E+01 0.503E+01 -.237E-04 -.729E-04 -.906E-05
-.369E+02 -.894E+02 -.720E+02 0.373E+02 0.954E+02 0.778E+02 -.383E+00 -.599E+01 -.578E+01 -.121E-04 -.888E-04 -.403E-04
-.452E+02 0.148E+02 0.509E+02 0.459E+02 -.150E+02 -.539E+02 -.715E+00 0.159E+00 0.298E+01 0.678E-04 0.970E-04 -.680E-04
-.701E+02 0.255E+02 -.191E+02 0.725E+02 -.264E+02 0.208E+02 -.243E+01 0.848E+00 -.170E+01 0.858E-04 0.171E-04 0.307E-04
0.384E+02 0.422E+02 -.515E+00 -.411E+02 -.436E+02 0.151E+01 0.264E+01 0.134E+01 -.978E+00 -.218E-03 0.229E-04 0.212E-04
0.815E+01 0.431E+00 0.514E+02 -.869E+01 0.136E+01 -.539E+02 0.538E+00 -.178E+01 0.250E+01 -.140E-03 0.149E-03 -.891E-04
0.395E+02 -.339E+01 -.262E+02 -.418E+02 0.536E+01 0.264E+02 0.232E+01 -.199E+01 -.206E+00 -.102E-03 0.582E-04 0.525E-04
0.193E+02 0.562E+02 -.245E+02 -.203E+02 -.591E+02 0.248E+02 0.108E+01 0.286E+01 -.387E+00 -.599E-04 0.700E-05 0.640E-04
-.271E+02 -.582E+02 -.540E+02 0.284E+02 0.650E+02 0.556E+02 -.132E+01 -.686E+01 -.159E+01 -.232E-04 0.214E-04 0.418E-04
-.750E+02 0.566E+02 -.445E+02 0.807E+02 -.607E+02 0.460E+02 -.570E+01 0.410E+01 -.148E+01 -.116E-04 0.299E-04 0.301E-04
-.692E+02 0.114E+02 0.650E+02 0.744E+02 -.990E+01 -.698E+02 -.513E+01 -.152E+01 0.483E+01 0.326E-03 0.111E-03 -.284E-03
-.340E+02 0.831E+02 -.326E+02 0.359E+02 -.885E+02 0.368E+02 -.191E+01 0.542E+01 -.425E+01 0.122E-03 -.316E-03 0.262E-03
-----------------------------------------------------------------------------------------------
0.413E+02 -.602E+02 -.319E+02 0.853E-13 -.853E-13 0.838E-12 -.413E+02 0.601E+02 0.319E+02 -.736E-03 0.205E-02 0.548E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07702 10.58638 4.58086 0.041673 -0.029221 0.000428
7.63214 7.97639 3.85463 -0.010275 -0.015118 0.002080
3.72578 9.16028 3.10408 -0.003645 -0.002154 0.000503
19.73043 12.73966 7.60496 0.008467 0.003017 0.008396
16.83004 11.57679 7.62931 0.013589 0.001850 -0.011678
18.23110 15.47919 7.60102 -0.015243 0.003667 -0.018213
7.69109 9.83939 3.95519 0.050807 -0.007740 -0.017020
4.67635 10.75112 3.36769 0.005642 -0.013880 0.025334
10.44009 10.82872 5.09702 -0.019534 -0.091728 0.021647
13.11664 9.53620 5.11327 -0.024962 0.035486 -0.000568
10.87157 8.48509 6.96426 -0.017186 0.027538 -0.012938
18.54677 11.45854 6.89219 0.024672 -0.016705 -0.003494
19.66030 14.47016 6.92824 -0.022994 0.027902 0.002603
19.45953 8.40700 6.83909 0.004709 0.015086 0.001755
17.50633 6.38115 5.77858 0.023783 0.026260 -0.043376
17.35444 7.28833 8.70027 -0.009036 -0.015492 0.077838
8.06442 10.49143 2.48234 0.005191 0.010508 -0.017189
8.90040 10.23895 5.01147 -0.023611 0.028281 0.002605
5.40766 11.26300 1.95056 -0.025835 0.033143 -0.021348
3.62048 11.97093 3.78646 -0.083392 0.020311 0.017689
18.48270 11.62002 5.24585 -0.031534 -0.011965 0.030130
19.15050 9.96725 7.25981 -0.027012 -0.013323 -0.013002
19.55976 14.24566 5.27028 -0.046142 0.007766 0.013190
21.08011 15.30946 7.16265 0.049553 -0.014550 -0.012396
11.48511 9.57462 5.72721 -0.026612 -0.017536 0.013703
9.98980 9.23569 8.24466 0.043526 0.021208 0.026912
13.77933 11.12816 5.20895 0.062131 0.014843 -0.117739
18.09551 7.36498 7.10635 0.015119 0.002863 -0.030243
18.40631 7.66681 10.00961 -0.011027 0.046987 -0.014018
18.55323 5.12612 5.21468 -0.017301 -0.039852 0.054757
5.72631 10.01420 5.45681 0.002698 0.015223 0.019207
6.31565 11.60373 4.93942 -0.013515 -0.006974 0.004023
7.30632 10.91040 2.02248 0.009915 -0.031468 0.028943
7.47670 7.51240 4.83932 -0.013692 0.006389 0.031792
8.58273 7.59228 3.45510 0.005791 0.007899 -0.018923
6.82816 7.63831 3.18433 -0.014139 -0.019524 -0.021048
2.93117 9.28907 2.35271 0.003745 -0.007132 0.005842
3.25775 8.80991 4.03774 -0.001660 -0.000356 -0.007497
4.39449 8.36086 2.75066 -0.008852 -0.002940 -0.000938
4.85137 11.73425 1.30993 0.008473 -0.003666 -0.001810
2.76426 11.72126 4.16891 0.061457 0.013126 -0.031387
10.93242 11.23170 3.75471 0.031746 0.019085 -0.062890
10.40116 12.00147 6.01201 -0.014551 0.051599 0.041174
13.82991 8.48264 5.89483 0.029689 -0.033367 0.032089
13.17482 9.19051 3.66252 0.005469 0.004393 -0.026006
9.92863 7.50422 6.35669 -0.005035 -0.014262 -0.011337
12.05550 7.79806 7.55071 -0.000208 0.003524 0.010218
9.04218 9.56527 8.07710 -0.025185 -0.011989 -0.021242
10.46513 9.85149 8.90189 -0.000032 -0.018264 -0.011960
14.46221 11.43019 4.51599 -0.030128 -0.027687 0.010390
13.95789 11.57743 6.10198 -0.005115 0.012814 0.093265
19.61216 12.76835 8.70148 -0.004073 0.016661 0.011193
20.75419 12.37075 7.41472 -0.004042 -0.021500 -0.007355
18.84681 12.46719 4.91324 0.012635 -0.000594 0.014544
16.82502 11.38414 8.71281 0.028115 -0.006262 -0.005674
16.16812 10.83706 7.15395 0.005977 -0.019442 -0.007477
16.39270 12.57300 7.46174 0.006547 0.019293 -0.009945
18.20713 16.48864 7.16099 0.000018 -0.011293 0.008261
18.29534 15.58908 8.69630 0.014683 -0.003888 -0.038360
17.26686 14.99754 7.37844 0.002703 0.000843 -0.004643
19.78053 15.00054 4.70171 0.005880 -0.007010 0.007253
21.09578 16.00045 7.84065 -0.009049 0.024831 0.034693
19.80221 8.30476 5.38613 0.004589 0.006901 0.021155
20.63499 7.99420 7.66174 -0.024704 0.006089 -0.013183
16.25230 5.74480 6.26899 -0.020731 -0.007201 0.019590
17.26209 7.23560 4.58237 0.001882 0.009914 0.012431
16.23065 8.26905 8.79782 0.012671 -0.020305 -0.004526
16.84647 5.89453 8.87432 0.013586 0.024512 -0.006005
18.60380 8.64226 10.22384 -0.010432 -0.039941 -0.004930
19.22120 7.09039 10.20611 -0.005343 -0.002896 -0.004637
19.28708 5.34444 4.54593 0.020163 0.003702 -0.019001
18.83522 4.36218 5.82649 -0.011468 0.033710 -0.031641
-----------------------------------------------------------------------------------
total drift: 0.013241 -0.031432 -0.009730
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5121260300 eV
energy without entropy= -383.5620662142 energy(sigma->0) = -383.52877276
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.504 0.017 2.193
6 0.671 1.503 0.017 2.191
7 0.667 0.959 0.333 1.959
8 0.673 0.960 0.319 1.951
9 0.678 0.963 0.266 1.907
10 0.679 0.985 0.239 1.903
11 0.679 0.981 0.234 1.894
12 0.665 0.957 0.333 1.956
13 0.672 0.959 0.318 1.949
14 0.673 0.964 0.273 1.911
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.236 1.894
17 1.243 2.950 0.010 4.204
18 1.236 2.971 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.243 2.949 0.010 4.202
22 1.234 2.976 0.005 4.215
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.201
25 0.974 2.194 0.006 3.173
26 0.964 2.233 0.014 3.211
27 0.964 2.236 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.962 2.239 0.014 3.214
30 0.964 2.232 0.014 3.210
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 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.154 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 0.152 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 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 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.89
total amount of memory used by VASP MPI-rank0 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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): 698.642
User time (sec): 618.159
System time (sec): 80.483
Elapsed time (sec): 699.497
Maximum memory used (kb): 1307320.
Average memory used (kb): N/A
Minor page faults: 378372
Major page faults: 0
Voluntary context switches: 12383