./iterations/neb0_image03_iter7_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 2024.09.28 23:42:51
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.499- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.73 28 1.76
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.611 0.582 0.341- 54 0.98 12 1.66
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73
27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.73 16 1.76 15 1.76
29 0.609 0.384 0.659- 69 1.02 70 1.02 16 1.73
30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73
31 0.196 0.500 0.372- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.238- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.586 0.286- 20 0.97
42 0.369 0.560 0.258- 9 1.49
43 0.352 0.599 0.409- 9 1.49
44 0.466 0.424 0.402- 10 1.50
45 0.444 0.459 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.571 0.309- 27 1.02
51 0.470 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.572- 5 1.10
56 0.534 0.543 0.468- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.583- 16 1.49
69 0.615 0.433 0.674- 29 1.02
70 0.636 0.355 0.672- 29 1.02
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.381- 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)
0.207666250 0.528236090 0.314039110
0.259627460 0.398095330 0.265181280
0.129435270 0.457021870 0.215279310
0.652517180 0.637557980 0.498649670
0.556014990 0.579867640 0.500052940
0.602594100 0.774697750 0.498526690
0.261587370 0.491254540 0.272252310
0.160989160 0.536723550 0.232990470
0.353094450 0.540511450 0.348342280
0.442180090 0.475950020 0.348874770
0.367434820 0.423332180 0.472677470
0.613062590 0.573769740 0.450763550
0.650199500 0.724258110 0.453830010
0.643302120 0.421120290 0.447123480
0.578439720 0.319633450 0.376698980
0.573288510 0.365607790 0.571502020
0.274183160 0.524345040 0.174428320
0.301619300 0.511513330 0.343137410
0.185504770 0.562542280 0.138753260
0.125654390 0.597872110 0.259981220
0.610680060 0.582026910 0.341042910
0.632763910 0.499041820 0.475035210
0.645910680 0.713455490 0.343288460
0.697754400 0.765592090 0.469474700
0.387835660 0.477549890 0.389899350
0.338307850 0.461134530 0.558103550
0.464074460 0.555604180 0.355008210
0.598020240 0.368989670 0.465437640
0.608584000 0.384414540 0.658774970
0.613448950 0.257055700 0.339429080
0.196075760 0.499625670 0.372486370
0.215525020 0.579062000 0.338188280
0.248680910 0.544470580 0.143651730
0.254488440 0.375088230 0.331008890
0.291357490 0.379036580 0.238433440
0.232874400 0.380967720 0.220510900
0.102926230 0.463214100 0.165228880
0.113901000 0.439266220 0.277476990
0.151853050 0.417211140 0.191667670
0.166995340 0.585642790 0.095578200
0.097263470 0.585518710 0.286022530
0.369452760 0.560420430 0.258457890
0.351936690 0.599269550 0.409298020
0.466264140 0.423611060 0.401616830
0.444355760 0.458646650 0.252285550
0.335957530 0.374184830 0.432426350
0.406900590 0.389085660 0.511981250
0.306683260 0.477639910 0.547169900
0.354299220 0.491548910 0.602098500
0.487077560 0.570642910 0.309321330
0.469947850 0.577883320 0.414867300
0.648389820 0.639127480 0.571737570
0.686575630 0.618829150 0.486198090
0.623057710 0.624403440 0.319248940
0.556106100 0.569975360 0.572057990
0.534060090 0.542909840 0.468162200
0.541523720 0.629849580 0.488988930
0.601815760 0.825110720 0.469115850
0.604626480 0.780212780 0.571476410
0.570503780 0.750532900 0.483323470
0.653888740 0.750886290 0.305332710
0.698119330 0.800629850 0.514063000
0.654879680 0.416079570 0.350378800
0.682536670 0.400753910 0.501950680
0.536677570 0.287745260 0.409582810
0.570272430 0.362595770 0.297130130
0.536141220 0.415009640 0.577984110
0.556143080 0.296183300 0.583466320
0.615116010 0.432987470 0.673621160
0.635565010 0.355297400 0.671816690
0.638079270 0.268099660 0.295173580
0.623007900 0.219271190 0.380643270
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)
0.20766625 0.52823609 0.31403911
0.25962746 0.39809533 0.26518128
0.12943527 0.45702187 0.21527931
0.65251718 0.63755798 0.49864967
0.55601499 0.57986764 0.50005294
0.60259410 0.77469775 0.49852669
0.26158737 0.49125454 0.27225231
0.16098916 0.53672355 0.23299047
0.35309445 0.54051145 0.34834228
0.44218009 0.47595002 0.34887477
0.36743482 0.42333218 0.47267747
0.61306259 0.57376974 0.45076355
0.65019950 0.72425811 0.45383001
0.64330212 0.42112029 0.44712348
0.57843972 0.31963345 0.37669898
0.57328851 0.36560779 0.57150202
0.27418316 0.52434504 0.17442832
0.30161930 0.51151333 0.34313741
0.18550477 0.56254228 0.13875326
0.12565439 0.59787211 0.25998122
0.61068006 0.58202691 0.34104291
0.63276391 0.49904182 0.47503521
0.64591068 0.71345549 0.34328846
0.69775440 0.76559209 0.46947470
0.38783566 0.47754989 0.38989935
0.33830785 0.46113453 0.55810355
0.46407446 0.55560418 0.35500821
0.59802024 0.36898967 0.46543764
0.60858400 0.38441454 0.65877497
0.61344895 0.25705570 0.33942908
0.19607576 0.49962567 0.37248637
0.21552502 0.57906200 0.33818828
0.24868091 0.54447058 0.14365173
0.25448844 0.37508823 0.33100889
0.29135749 0.37903658 0.23843344
0.23287440 0.38096772 0.22051090
0.10292623 0.46321410 0.16522888
0.11390100 0.43926622 0.27747699
0.15185305 0.41721114 0.19166767
0.16699534 0.58564279 0.09557820
0.09726347 0.58551871 0.28602253
0.36945276 0.56042043 0.25845789
0.35193669 0.59926955 0.40929802
0.46626414 0.42361106 0.40161683
0.44435576 0.45864665 0.25228555
0.33595753 0.37418483 0.43242635
0.40690059 0.38908566 0.51198125
0.30668326 0.47763991 0.54716990
0.35429922 0.49154891 0.60209850
0.48707756 0.57064291 0.30932133
0.46994785 0.57788332 0.41486730
0.64838982 0.63912748 0.57173757
0.68657563 0.61882915 0.48619809
0.62305771 0.62440344 0.31924894
0.55610610 0.56997536 0.57205799
0.53406009 0.54290984 0.46816220
0.54152372 0.62984958 0.48898893
0.60181576 0.82511072 0.46911585
0.60462648 0.78021278 0.57147641
0.57050378 0.75053290 0.48332347
0.65388874 0.75088629 0.30533271
0.69811933 0.80062985 0.51406300
0.65487968 0.41607957 0.35037880
0.68253667 0.40075391 0.50195068
0.53667757 0.28774526 0.40958281
0.57027243 0.36259577 0.29713013
0.53614122 0.41500964 0.57798411
0.55614308 0.29618330 0.58346632
0.61511601 0.43298747 0.67362116
0.63556501 0.35529740 0.67181669
0.63807927 0.26809966 0.29517358
0.62300790 0.21927119 0.38064327
position of ions in cartesian coordinates (Angst):
6.22998750 10.56472180 4.71058665
7.78882380 7.96190660 3.97771920
3.88305810 9.14043740 3.22918965
19.57551540 12.75115960 7.47974505
16.68044970 11.59735280 7.50079410
18.07782300 15.49395500 7.47790035
7.84762110 9.82509080 4.08378465
4.82967480 10.73447100 3.49485705
10.59283350 10.81022900 5.22513420
13.26540270 9.51900040 5.23312155
11.02304460 8.46664360 7.09016205
18.39187770 11.47539480 6.76145325
19.50598500 14.48516220 6.80745015
19.29906360 8.42240580 6.70685220
17.35319160 6.39266900 5.65048470
17.19865530 7.31215580 8.57253030
8.22549480 10.48690080 2.61642480
9.04857900 10.23026660 5.14706115
5.56514310 11.25084560 2.08129890
3.76963170 11.95744220 3.89971830
18.32040180 11.64053820 5.11564365
18.98291730 9.98083640 7.12552815
19.37732040 14.26910980 5.14932690
20.93263200 15.31184180 7.04212050
11.63506980 9.55099780 5.84849025
10.14923550 9.22269060 8.37155325
13.92223380 11.11208360 5.32512315
17.94060720 7.37979340 6.98156460
18.25752000 7.68829080 9.88162455
18.40346850 5.14111400 5.09143620
5.88227280 9.99251340 5.58729555
6.46575060 11.58124000 5.07282420
7.46042730 10.88941160 2.15477595
7.63465320 7.50176460 4.96513335
8.74072470 7.58073160 3.57650160
6.98623200 7.61935440 3.30766350
3.08778690 9.26428200 2.47843320
3.41703000 8.78532440 4.16215485
4.55559150 8.34422280 2.87501505
5.00986020 11.71285580 1.43367300
2.91790410 11.71037420 4.29033795
11.08358280 11.20840860 3.87686835
10.55810070 11.98539100 6.13947030
13.98792420 8.47222120 6.02425245
13.33067280 9.17293300 3.78428325
10.07872590 7.48369660 6.48639525
12.20701770 7.78171320 7.67971875
9.20049780 9.55279820 8.20754850
10.62897660 9.83097820 9.03147750
14.61232680 11.41285820 4.63981995
14.09843550 11.55766640 6.22300950
19.45169460 12.78254960 8.57606355
20.59726890 12.37658300 7.29297135
18.69173130 12.48806880 4.78873410
16.68318300 11.39950720 8.58086985
16.02180270 10.85819680 7.02243300
16.24571160 12.59699160 7.33483395
18.05447280 16.50221440 7.03673775
18.13879440 15.60425560 8.57214615
17.11511340 15.01065800 7.24985205
19.61666220 15.01772580 4.57999065
20.94357990 16.01259700 7.71094500
19.64639040 8.32159140 5.25568200
20.47610010 8.01507820 7.52926020
16.10032710 5.75490520 6.14374215
17.10817290 7.25191540 4.45695195
16.08423660 8.30019280 8.66976165
16.68429240 5.92366600 8.75199480
18.45348030 8.65974940 10.10431740
19.06695030 7.10594800 10.07725035
19.14237810 5.36199320 4.42760370
18.69023700 4.38542380 5.70964905
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 2386
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) : 0.1448906E+04 (-0.4419557E+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 = 14194.55039080
-Hartree energ DENC = -19712.66780192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85566246
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00220405
eigenvalues EBANDS = -1102.68398587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.90642170 eV
energy without entropy = 1448.90421765 energy(sigma->0) = 1448.90568701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224144E+04 (-0.1148313E+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 = 14194.55039080
-Hartree energ DENC = -19712.66780192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85566246
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03577699
eigenvalues EBANDS = -2326.86109416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.76288635 eV
energy without entropy = 224.72710936 energy(sigma->0) = 224.75096068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872320E+03 (-0.5836112E+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 = 14194.55039080
-Hartree energ DENC = -19712.66780192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85566246
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02657157
eigenvalues EBANDS = -2914.08384814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.46907305 eV
energy without entropy = -362.49564462 energy(sigma->0) = -362.47793024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7092778E+02 (-0.7069733E+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 = 14194.55039080
-Hartree energ DENC = -19712.66780192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85566246
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03930857
eigenvalues EBANDS = -2985.02436100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.39684891 eV
energy without entropy = -433.43615748 energy(sigma->0) = -433.40995177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590741E+01 (-0.1588024E+01)
number of electron 183.9999991 magnetization
augmentation part 8.2858882 magnetization
Broyden mixing:
rms(total) = 0.42610E+01 rms(broyden)= 0.42585E+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 = 14194.55039080
-Hartree energ DENC = -19712.66780192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85566246
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03953678
eigenvalues EBANDS = -2986.61533051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98759021 eV
energy without entropy = -435.02712700 energy(sigma->0) = -435.00076914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4593840E+02 (-0.1479551E+02)
number of electron 183.9999996 magnetization
augmentation part 6.3929932 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20793E+01
rms(prec ) = 0.21184E+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 = 14194.55039080
-Hartree energ DENC = -20141.29461756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.15588255
PAW double counting = 10122.39180243 -9976.90013901
entropy T*S EENTRO = 0.05061025
eigenvalues EBANDS = -2532.24482363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04918856 eV
energy without entropy = -389.09979882 energy(sigma->0) = -389.06605865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3450886E+01 (-0.1345895E+01)
number of electron 183.9999996 magnetization
augmentation part 6.1000670 magnetization
Broyden mixing:
rms(total) = 0.10394E+01 rms(broyden)= 0.10392E+01
rms(prec ) = 0.10645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
1.2887 1.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20284.33278022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.36888641
PAW double counting = 15018.93365138 -14874.16457159
entropy T*S EENTRO = 0.03280334
eigenvalues EBANDS = -2393.22838786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59830214 eV
energy without entropy = -385.63110548 energy(sigma->0) = -385.60923659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1479212E+01 (-0.1870055E+00)
number of electron 183.9999995 magnetization
augmentation part 6.1946611 magnetization
Broyden mixing:
rms(total) = 0.42802E+00 rms(broyden)= 0.42797E+00
rms(prec ) = 0.44734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
2.2595 1.0706 1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20357.29837904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.34402787
PAW double counting = 17238.02183822 -17093.46225955
entropy T*S EENTRO = 0.05237499
eigenvalues EBANDS = -2322.56878927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11909038 eV
energy without entropy = -384.17146537 energy(sigma->0) = -384.13654871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5328348E+00 (-0.8643632E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1678017 magnetization
Broyden mixing:
rms(total) = 0.10990E+00 rms(broyden)= 0.10974E+00
rms(prec ) = 0.13007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
2.3251 1.0559 1.0559 0.8520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20439.96667880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47517807
PAW double counting = 18899.06044791 -18754.80155093
entropy T*S EENTRO = 0.02920671
eigenvalues EBANDS = -2243.17495495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58625561 eV
energy without entropy = -383.61546231 energy(sigma->0) = -383.59599117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7168104E-01 (-0.1579963E-01)
number of electron 183.9999995 magnetization
augmentation part 6.1592995 magnetization
Broyden mixing:
rms(total) = 0.89978E-01 rms(broyden)= 0.89875E-01
rms(prec ) = 0.10698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1876
2.3048 1.1574 0.8686 0.8036 0.8036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20459.56253171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.05283428
PAW double counting = 19004.73839202 -18860.45981168
entropy T*S EENTRO = 0.04732644
eigenvalues EBANDS = -2224.12288031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51457456 eV
energy without entropy = -383.56190100 energy(sigma->0) = -383.53035004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2827189E-01 (-0.8040050E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1537261 magnetization
Broyden mixing:
rms(total) = 0.72364E-01 rms(broyden)= 0.72257E-01
rms(prec ) = 0.88716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1783
2.2265 1.4510 1.0615 1.0615 0.8151 0.4539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20468.11975825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20370094
PAW double counting = 18998.59632074 -18854.28438211
entropy T*S EENTRO = 0.05232652
eigenvalues EBANDS = -2215.72660691
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48630267 eV
energy without entropy = -383.53862920 energy(sigma->0) = -383.50374485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1247653E-01 (-0.1612014E-01)
number of electron 183.9999995 magnetization
augmentation part 6.1562371 magnetization
Broyden mixing:
rms(total) = 0.90200E-01 rms(broyden)= 0.90012E-01
rms(prec ) = 0.10503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1410
2.0832 2.0832 1.0795 1.0795 0.6008 0.6008 0.4597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20481.88873566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41338289
PAW double counting = 18974.78204698 -18830.41480884
entropy T*S EENTRO = 0.05083541
eigenvalues EBANDS = -2202.20864332
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47382615 eV
energy without entropy = -383.52466156 energy(sigma->0) = -383.49077129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2116338E-01 (-0.3702978E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1559477 magnetization
Broyden mixing:
rms(total) = 0.55335E-01 rms(broyden)= 0.55032E-01
rms(prec ) = 0.67927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1615
2.3373 2.3373 1.0869 1.0869 0.8215 0.8215 0.4001 0.4001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20493.02833773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60355719
PAW double counting = 18967.67572262 -18823.27914437
entropy T*S EENTRO = 0.05282554
eigenvalues EBANDS = -2191.26938241
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45266276 eV
energy without entropy = -383.50548830 energy(sigma->0) = -383.47027128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7116012E-02 (-0.4121162E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1519765 magnetization
Broyden mixing:
rms(total) = 0.50250E-01 rms(broyden)= 0.50060E-01
rms(prec ) = 0.60587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
2.6303 2.6303 1.1132 1.1132 0.9833 0.6224 0.6224 0.3777 0.3777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20507.14763280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84855098
PAW double counting = 18965.98757672 -18821.56500672
entropy T*S EENTRO = 0.04852898
eigenvalues EBANDS = -2177.40966030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44554675 eV
energy without entropy = -383.49407574 energy(sigma->0) = -383.46172308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1713019E-02 (-0.1319524E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1496152 magnetization
Broyden mixing:
rms(total) = 0.74012E-01 rms(broyden)= 0.73895E-01
rms(prec ) = 0.84124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1275
2.8375 2.6334 1.1051 1.1051 0.9892 0.7678 0.7678 0.3514 0.3514 0.3660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20518.47174965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01073804
PAW double counting = 18952.15468236 -18807.70959101
entropy T*S EENTRO = 0.05325960
eigenvalues EBANDS = -2166.27669550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44725977 eV
energy without entropy = -383.50051937 energy(sigma->0) = -383.46501297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2722082E-02 (-0.4954729E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1492782 magnetization
Broyden mixing:
rms(total) = 0.32349E-01 rms(broyden)= 0.32086E-01
rms(prec ) = 0.38109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1172
3.1225 2.5375 1.1018 1.1018 1.0623 0.8392 0.8392 0.4817 0.4817 0.3607
0.3607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20524.49339101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07935526
PAW double counting = 18941.27530209 -18796.82496965
entropy T*S EENTRO = 0.05057788
eigenvalues EBANDS = -2160.32350865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44453769 eV
energy without entropy = -383.49511557 energy(sigma->0) = -383.46139698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6663208E-02 (-0.8979227E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1489701 magnetization
Broyden mixing:
rms(total) = 0.19259E-01 rms(broyden)= 0.19110E-01
rms(prec ) = 0.24194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2058
3.6617 2.4630 1.8349 1.1133 1.1133 0.8941 0.8941 0.8630 0.4702 0.4702
0.3458 0.3458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20530.58648417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13545189
PAW double counting = 18933.63790130 -18789.18188835
entropy T*S EENTRO = 0.04967257
eigenvalues EBANDS = -2154.29795054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45120090 eV
energy without entropy = -383.50087346 energy(sigma->0) = -383.46775842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1329294E-01 (-0.4770150E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1486462 magnetization
Broyden mixing:
rms(total) = 0.14439E-01 rms(broyden)= 0.14420E-01
rms(prec ) = 0.17005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
4.6043 2.5448 2.2839 1.1791 1.0611 1.0611 0.8288 0.8288 0.7051 0.4947
0.4947 0.3480 0.3480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20541.05490126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21234539
PAW double counting = 18919.23147176 -18774.77127095
entropy T*S EENTRO = 0.04947830
eigenvalues EBANDS = -2143.92371346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46449384 eV
energy without entropy = -383.51397213 energy(sigma->0) = -383.48098660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8017414E-02 (-0.2447373E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1489851 magnetization
Broyden mixing:
rms(total) = 0.11659E-01 rms(broyden)= 0.11642E-01
rms(prec ) = 0.13258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
5.1421 2.4467 2.4467 1.3137 1.0949 1.0949 0.8702 0.8702 0.7997 0.7997
0.4805 0.4805 0.3483 0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20546.57857310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23628202
PAW double counting = 18909.09998611 -18764.63719429
entropy T*S EENTRO = 0.05001423
eigenvalues EBANDS = -2138.43512262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47251125 eV
energy without entropy = -383.52252548 energy(sigma->0) = -383.48918266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7558765E-02 (-0.1008708E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1487306 magnetization
Broyden mixing:
rms(total) = 0.56984E-02 rms(broyden)= 0.56761E-02
rms(prec ) = 0.67731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3683
5.6063 2.5776 2.5776 1.3289 1.1990 1.1990 0.9433 0.9433 0.8353 0.8353
0.8165 0.4833 0.4833 0.3482 0.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20548.73490109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23795024
PAW double counting = 18913.12758962 -18768.66481399
entropy T*S EENTRO = 0.04995171
eigenvalues EBANDS = -2136.28794290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48007002 eV
energy without entropy = -383.53002172 energy(sigma->0) = -383.49672058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6976775E-02 (-0.3446435E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1483930 magnetization
Broyden mixing:
rms(total) = 0.79074E-02 rms(broyden)= 0.79029E-02
rms(prec ) = 0.90391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
6.4937 3.1125 2.4606 1.6079 1.2416 1.2416 0.8675 0.8675 0.9632 0.9632
0.7799 0.7799 0.4833 0.4833 0.3482 0.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20550.15710136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23442902
PAW double counting = 18920.95239174 -18776.49020598
entropy T*S EENTRO = 0.05016165
eigenvalues EBANDS = -2134.86881826
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48704679 eV
energy without entropy = -383.53720844 energy(sigma->0) = -383.50376734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4358003E-02 (-0.2765013E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1483318 magnetization
Broyden mixing:
rms(total) = 0.48120E-02 rms(broyden)= 0.47926E-02
rms(prec ) = 0.53414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4893
6.9835 3.2919 2.2891 2.2891 1.1430 1.1430 0.8533 0.8533 1.1110 1.1110
0.9815 0.8030 0.8030 0.4832 0.4832 0.3482 0.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20551.03161306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22695785
PAW double counting = 18923.35852387 -18778.89576154
entropy T*S EENTRO = 0.04987284
eigenvalues EBANDS = -2133.99148115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49140479 eV
energy without entropy = -383.54127763 energy(sigma->0) = -383.50802907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3312921E-02 (-0.2820420E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1483570 magnetization
Broyden mixing:
rms(total) = 0.28457E-02 rms(broyden)= 0.28168E-02
rms(prec ) = 0.32164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
7.2373 3.4739 2.3764 2.3764 1.3777 1.2467 1.0894 1.0894 0.8574 0.8574
0.8734 0.8734 0.8244 0.7318 0.4832 0.4832 0.3482 0.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20551.34096039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22094689
PAW double counting = 18925.16845014 -18780.70460889
entropy T*S EENTRO = 0.04976915
eigenvalues EBANDS = -2133.68041100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49471772 eV
energy without entropy = -383.54448687 energy(sigma->0) = -383.51130743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1486202E-02 (-0.7590908E-05)
number of electron 183.9999995 magnetization
augmentation part 6.1483279 magnetization
Broyden mixing:
rms(total) = 0.14756E-02 rms(broyden)= 0.14741E-02
rms(prec ) = 0.16744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5230
7.5677 3.7799 2.4725 2.4725 1.7175 1.0036 1.0036 1.0523 1.0618 1.0618
0.8621 0.8621 0.8227 0.8227 0.7114 0.4832 0.4832 0.3482 0.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20551.46715578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21825576
PAW double counting = 18925.05588734 -18780.59195704
entropy T*S EENTRO = 0.04986718
eigenvalues EBANDS = -2133.55319777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49620392 eV
energy without entropy = -383.54607110 energy(sigma->0) = -383.51282631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8876771E-03 (-0.3383706E-05)
number of electron 183.9999995 magnetization
augmentation part 6.1482545 magnetization
Broyden mixing:
rms(total) = 0.79326E-03 rms(broyden)= 0.79191E-03
rms(prec ) = 0.94185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5734
7.7946 4.3686 2.6070 2.6070 1.7264 1.1900 1.1900 1.1159 1.1159 0.9920
0.9920 0.8564 0.8564 0.8291 0.8291 0.7349 0.4832 0.4832 0.3482 0.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20551.58031858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21758747
PAW double counting = 18925.20144279 -18780.73775360
entropy T*S EENTRO = 0.04986740
eigenvalues EBANDS = -2133.44001347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49709159 eV
energy without entropy = -383.54695899 energy(sigma->0) = -383.51371406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6939301E-03 (-0.2538230E-05)
number of electron 183.9999995 magnetization
augmentation part 6.1482073 magnetization
Broyden mixing:
rms(total) = 0.54361E-03 rms(broyden)= 0.54315E-03
rms(prec ) = 0.64039E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5987
8.1435 4.7163 2.6608 2.6608 1.6186 1.6186 1.3021 1.0959 1.0959 1.0651
1.0651 0.8590 0.8590 0.8134 0.8134 0.7608 0.7608 0.4832 0.4832 0.3482
0.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20551.64077126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21682757
PAW double counting = 18924.80348672 -18780.33998203
entropy T*S EENTRO = 0.04984097
eigenvalues EBANDS = -2133.37928389
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49778552 eV
energy without entropy = -383.54762650 energy(sigma->0) = -383.51439918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2519591E-03 (-0.6041686E-06)
number of electron 183.9999995 magnetization
augmentation part 6.1482144 magnetization
Broyden mixing:
rms(total) = 0.30958E-03 rms(broyden)= 0.30910E-03
rms(prec ) = 0.38137E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6432
8.3140 5.2687 2.6985 2.6985 1.9109 1.9109 1.2343 1.2343 1.1968 0.8583
0.8583 0.9698 0.9698 0.9110 0.9110 0.9086 0.9086 0.7250 0.4832 0.4832
0.3482 0.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20551.68070366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21666909
PAW double counting = 18924.35071593 -18779.88722518
entropy T*S EENTRO = 0.04984033
eigenvalues EBANDS = -2133.33943039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49803748 eV
energy without entropy = -383.54787781 energy(sigma->0) = -383.51465093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1838710E-03 (-0.5921109E-06)
number of electron 183.9999995 magnetization
augmentation part 6.1482326 magnetization
Broyden mixing:
rms(total) = 0.23962E-03 rms(broyden)= 0.23906E-03
rms(prec ) = 0.28500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6610
8.5361 5.5384 3.0438 2.5198 2.3232 1.6116 1.3496 1.3496 1.0683 1.0683
0.8579 0.8579 1.0720 1.0720 0.9950 0.8525 0.8525 0.8289 0.7430 0.4832
0.4832 0.3482 0.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20551.69935760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21638826
PAW double counting = 18923.97214571 -18779.50868764
entropy T*S EENTRO = 0.04982850
eigenvalues EBANDS = -2133.32063499
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49822135 eV
energy without entropy = -383.54804985 energy(sigma->0) = -383.51483085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7977613E-04 (-0.2801312E-06)
number of electron 183.9999995 magnetization
augmentation part 6.1482399 magnetization
Broyden mixing:
rms(total) = 0.21098E-03 rms(broyden)= 0.21094E-03
rms(prec ) = 0.24156E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6635
8.5445 5.7816 3.0497 2.3982 2.1121 2.1121 1.4704 1.4704 1.1672 1.1672
0.8575 0.8575 0.9713 0.9713 0.3482 0.3482 0.4832 0.4832 0.9809 0.9809
0.8673 0.8673 0.9044 0.7283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20551.71612343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21651038
PAW double counting = 18923.91250200 -18779.44902226
entropy T*S EENTRO = 0.04982913
eigenvalues EBANDS = -2133.30409335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49830113 eV
energy without entropy = -383.54813026 energy(sigma->0) = -383.51491084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4008817E-04 (-0.1570020E-06)
number of electron 183.9999995 magnetization
augmentation part 6.1482358 magnetization
Broyden mixing:
rms(total) = 0.15326E-03 rms(broyden)= 0.15291E-03
rms(prec ) = 0.17181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7010
8.6970 5.9715 3.3388 2.5064 2.5064 2.2845 1.4495 1.4495 1.2954 1.2954
1.0935 1.0935 0.8580 0.8580 0.3482 0.3482 0.4832 0.4832 0.9652 0.9652
0.8722 0.8722 0.8806 0.8806 0.7280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20551.72078034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21654848
PAW double counting = 18924.12382322 -18779.66035564
entropy T*S EENTRO = 0.04984129
eigenvalues EBANDS = -2133.29951463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49834122 eV
energy without entropy = -383.54818251 energy(sigma->0) = -383.51495498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2726621E-04 (-0.1136475E-06)
number of electron 183.9999995 magnetization
augmentation part 6.1482310 magnetization
Broyden mixing:
rms(total) = 0.11582E-03 rms(broyden)= 0.11555E-03
rms(prec ) = 0.12854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7069
8.6888 6.2736 3.6394 2.5808 2.5808 2.1450 1.4257 1.4257 1.3513 1.3513
1.1824 1.1824 0.8581 0.8581 0.9814 0.9814 0.3482 0.3482 0.4832 0.4832
0.8666 0.8666 0.9513 0.9513 0.8411 0.7329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20551.72660504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21652452
PAW double counting = 18924.14518030 -18779.68171120
entropy T*S EENTRO = 0.04984564
eigenvalues EBANDS = -2133.29369910
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49836848 eV
energy without entropy = -383.54821412 energy(sigma->0) = -383.51498370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9996424E-05 (-0.5092523E-07)
number of electron 183.9999995 magnetization
augmentation part 6.1482310 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.55039080
-Hartree energ DENC = -20551.72782800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21647745
PAW double counting = 18924.08988478 -18779.62641889
entropy T*S EENTRO = 0.04984404
eigenvalues EBANDS = -2133.29243425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49837848 eV
energy without entropy = -383.54822252 energy(sigma->0) = -383.51499316
--------------------------------------------------------------------------------------------------------
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 -57.5860 2 -57.4236 3 -57.9696 4 -57.6516 5 -57.5659
6 -58.0277 7 -93.0682 8 -93.5249 9 -93.0513 10 -92.7818
11 -92.7731 12 -93.1784 13 -93.5808 14 -93.1315 15 -92.8301
16 -92.7908 17 -79.3676 18 -79.7091 19 -80.4369 20 -80.2455
21 -79.5093 22 -79.8060 23 -80.4994 24 -80.3110 25 -71.9756
26 -72.2231 27 -72.2482 28 -71.9388 29 -72.1521 30 -72.3265
31 -41.7071 32 -41.6097 33 -43.4147 34 -41.2209 35 -41.1729
36 -41.2852 37 -41.7682 38 -41.8003 39 -41.7342 40 -44.7605
41 -44.6894 42 -39.7574 43 -39.7480 44 -39.6912 45 -39.7754
46 -39.7240 47 -39.8003 48 -42.9150 49 -42.9344 50 -42.9094
51 -42.9645 52 -41.7694 53 -41.6859 54 -43.5335 55 -41.4002
56 -41.3319 57 -41.4628 58 -41.8225 59 -41.8510 60 -41.7948
61 -44.8206 62 -44.7558 63 -39.9149 64 -39.8270 65 -39.8573
66 -39.8290 67 -39.7373 68 -39.8009 69 -42.9150 70 -42.9189
71 -43.0330 72 -43.0528
E-fermi : -5.1829 XC(G=0): -1.0345 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0670 2.00000
2 -25.0117 2.00000
3 -24.5264 2.00000
4 -24.4525 2.00000
5 -24.1539 2.00000
6 -24.0601 2.00000
7 -23.6444 2.00000
8 -23.5282 2.00000
9 -20.5175 2.00000
10 -20.5127 2.00000
11 -20.3269 2.00000
12 -20.3212 2.00000
13 -19.5543 2.00000
14 -19.5365 2.00000
15 -17.2995 2.00000
16 -17.2304 2.00000
17 -16.8106 2.00000
18 -16.7025 2.00000
19 -16.4069 2.00000
20 -16.2780 2.00000
21 -13.7149 2.00000
22 -13.5952 2.00000
23 -13.3724 2.00000
24 -13.2313 2.00000
25 -12.8109 2.00000
26 -12.7627 2.00000
27 -12.5706 2.00000
28 -12.5145 2.00000
29 -12.2656 2.00000
30 -12.1385 2.00000
31 -11.7002 2.00000
32 -11.6256 2.00000
33 -11.4422 2.00000
34 -11.3471 2.00000
35 -11.3143 2.00000
36 -11.2982 2.00000
37 -10.5598 2.00000
38 -10.5178 2.00000
39 -10.2485 2.00000
40 -10.1769 2.00000
41 -10.0130 2.00000
42 -9.9255 2.00000
43 -9.8568 2.00000
44 -9.7860 2.00000
45 -9.6580 2.00000
46 -9.6357 2.00000
47 -9.5538 2.00000
48 -9.5066 2.00000
49 -9.4536 2.00000
50 -9.3915 2.00000
51 -9.2809 2.00000
52 -9.1796 2.00000
53 -9.1577 2.00000
54 -9.1008 2.00000
55 -9.0816 2.00000
56 -8.9457 2.00000
57 -8.8067 2.00000
58 -8.7199 2.00000
59 -8.6437 2.00000
60 -8.6286 2.00000
61 -8.4763 2.00000
62 -8.4447 2.00000
63 -8.2243 2.00000
64 -8.1853 2.00000
65 -8.1078 2.00000
66 -8.0736 2.00000
67 -7.9276 2.00000
68 -7.9264 2.00000
69 -7.8609 2.00000
70 -7.7934 2.00000
71 -7.5369 2.00000
72 -7.4657 2.00000
73 -7.4367 2.00000
74 -7.3515 2.00000
75 -7.1966 2.00000
76 -7.1115 2.00000
77 -7.0708 2.00000
78 -7.0394 2.00000
79 -6.8768 2.00000
80 -6.8538 2.00000
81 -6.7691 2.00000
82 -6.7338 2.00000
83 -6.7082 2.00000
84 -6.5655 2.00000
85 -6.0967 2.00000
86 -6.0455 2.00000
87 -5.9536 2.00000
88 -5.8961 2.00001
89 -5.3925 2.05877
90 -5.3841 2.05140
91 -5.3447 1.98452
92 -5.3189 1.90531
93 -0.8347 -0.00000
94 -0.7650 -0.00000
95 -0.3710 -0.00000
96 -0.3227 -0.00000
97 -0.1995 -0.00000
98 -0.1081 -0.00000
99 -0.0519 -0.00000
100 -0.0266 -0.00000
101 0.1461 0.00000
102 0.2469 0.00000
103 0.2871 0.00000
104 0.3417 0.00000
105 0.3816 0.00000
106 0.4065 0.00000
107 0.5220 0.00000
108 0.5287 0.00000
109 0.5540 0.00000
110 0.6084 0.00000
111 0.6462 0.00000
112 0.6647 0.00000
113 0.6754 0.00000
114 0.7026 0.00000
115 0.7496 0.00000
116 0.7713 0.00000
117 0.8043 0.00000
118 0.8193 0.00000
119 0.8370 0.00000
120 0.8513 0.00000
121 0.9068 0.00000
122 0.9212 0.00000
123 0.9273 0.00000
124 1.0472 0.00000
125 1.0543 0.00000
126 1.0815 0.00000
127 1.0980 0.00000
128 1.1168 0.00000
129 1.1593 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 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -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 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.250 -3.072 0.101 0.203 -0.038 0.015 0.032 -0.006
-3.072 1.329 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.038 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5023.76863 3841.44134 5329.32754 626.55207 -454.61620 1361.55237
Hartree 7007.75901 5973.05838 7570.91551 526.92312 -382.20146 1314.63227
E(xc) -723.84507 -724.10812 -723.91296 0.27657 -0.29714 -0.07281
Local -14023.16794-11803.42777-14867.52732 -1145.50587 815.14451 -2678.08538
n-local -65.29914 -62.97430 -64.70662 0.01110 -0.29566 -1.48764
augment 10.96225 10.20068 10.07525 -0.36386 1.46333 -0.04669
Kinetic 2746.18885 2742.13121 2721.91650 -7.62493 20.76115 3.49333
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8706519 -10.9158337 -11.1493548 0.2681954 -0.0414718 -0.0145387
in kB -1.9351902 -1.9432335 -1.9848048 0.0477441 -0.0073828 -0.0025882
external PRESSURE = -1.9544095 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.551E+02 0.182E+03 0.277E+02 -.548E+02 -.179E+03 -.274E+02 -.303E+00 -.304E+01 -.257E+00 0.182E-03 0.134E-05 0.128E-03
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0.857E+02 -.192E+02 -.261E+02 -.924E+02 0.214E+02 0.250E+02 0.674E+01 -.224E+01 0.112E+01 0.274E-03 -.750E-04 0.113E-04
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-.362E+02 -.626E+02 0.744E+02 0.391E+02 0.694E+02 -.772E+02 -.298E+01 -.685E+01 0.287E+01 -.147E-04 0.215E-04 -.596E-04
0.145E+02 -.409E+01 -.814E+02 -.145E+02 0.308E+01 0.867E+02 0.382E-01 0.100E+01 -.532E+01 -.793E-04 0.547E-04 0.445E-04
0.416E+02 0.248E+02 0.524E+01 -.448E+02 -.285E+02 -.759E+01 0.325E+01 0.367E+01 0.236E+01 -.129E-03 0.327E-04 -.286E-04
0.403E+02 -.652E+02 -.103E+02 -.424E+02 0.700E+02 0.949E+01 0.212E+01 -.479E+01 0.784E+00 -.810E-04 0.284E-04 0.303E-05
0.111E+02 -.819E+02 0.140E+02 -.113E+02 0.868E+02 -.161E+02 0.172E+00 -.493E+01 0.214E+01 -.208E-04 -.565E-04 0.312E-04
0.426E+01 -.353E+02 -.735E+02 -.403E+01 0.359E+02 0.788E+02 -.226E+00 -.556E+00 -.532E+01 -.233E-04 -.129E-04 0.331E-04
0.620E+02 -.147E+02 -.420E+00 -.667E+02 0.124E+02 -.679E+00 0.473E+01 0.232E+01 0.110E+01 -.194E-04 -.885E-05 0.197E-04
-.354E+02 -.889E+02 0.867E+02 0.374E+02 0.952E+02 -.917E+02 -.204E+01 -.627E+01 0.504E+01 -.142E-04 -.433E-04 -.351E-04
-.372E+02 -.903E+02 -.711E+02 0.375E+02 0.964E+02 0.768E+02 -.343E+00 -.606E+01 -.569E+01 -.184E-04 0.838E-06 0.477E-04
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.729E+00 0.156E+00 0.298E+01 0.736E-04 0.643E-04 -.932E-04
-.711E+02 0.256E+02 -.192E+02 0.735E+02 -.264E+02 0.208E+02 -.243E+01 0.839E+00 -.170E+01 0.124E-03 0.192E-04 -.201E-04
0.374E+02 0.436E+02 -.236E+00 -.401E+02 -.450E+02 0.123E+01 0.263E+01 0.134E+01 -.986E+00 -.177E-03 -.192E-04 -.134E-04
0.703E+01 0.131E+01 0.522E+02 -.757E+01 0.470E+00 -.546E+02 0.537E+00 -.179E+01 0.249E+01 -.104E-03 0.816E-04 -.102E-03
0.374E+02 -.278E+01 -.277E+02 -.398E+02 0.480E+01 0.279E+02 0.231E+01 -.202E+01 -.203E+00 -.195E-03 0.775E-04 -.628E-05
0.186E+02 0.570E+02 -.250E+02 -.197E+02 -.598E+02 0.254E+02 0.110E+01 0.286E+01 -.400E+00 -.121E-03 -.882E-04 -.366E-05
-.281E+02 -.580E+02 -.550E+02 0.295E+02 0.650E+02 0.567E+02 -.132E+01 -.690E+01 -.167E+01 0.557E-04 0.327E-03 0.100E-03
-.757E+02 0.573E+02 -.447E+02 0.814E+02 -.615E+02 0.462E+02 -.568E+01 0.416E+01 -.147E+01 0.259E-03 -.158E-03 0.743E-04
-.702E+02 0.116E+02 0.647E+02 0.753E+02 -.101E+02 -.695E+02 -.515E+01 -.153E+01 0.477E+01 0.140E-03 0.428E-04 -.130E-03
-.350E+02 0.832E+02 -.330E+02 0.370E+02 -.885E+02 0.374E+02 -.195E+01 0.539E+01 -.431E+01 0.480E-04 -.136E-03 0.911E-04
-----------------------------------------------------------------------------------------------
0.395E+02 -.590E+02 -.321E+02 -.362E-12 -.199E-12 0.476E-12 -.395E+02 0.590E+02 0.321E+02 -.169E-02 0.112E-02 0.903E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.22999 10.56472 4.71059 0.009606 0.002730 -0.016562
7.78882 7.96191 3.97772 0.017063 -0.012778 0.010354
3.88306 9.14044 3.22919 0.006403 -0.007482 0.002320
19.57552 12.75116 7.47975 0.007015 0.038188 0.004527
16.68045 11.59735 7.50079 0.015696 0.064159 -0.042139
18.07782 15.49396 7.47790 -0.013416 -0.011435 -0.000473
7.84762 9.82509 4.08378 0.017502 0.004597 -0.006356
4.82967 10.73447 3.49486 -0.004694 -0.000992 0.017545
10.59283 10.81023 5.22513 -0.008652 -0.043741 -0.013494
13.26540 9.51900 5.23312 0.009952 -0.042350 0.032375
11.02304 8.46664 7.09016 0.004202 0.006601 0.001437
18.39188 11.47539 6.76145 0.000527 -0.005267 -0.007936
19.50598 14.48516 6.80745 -0.048059 -0.036075 -0.028293
19.29906 8.42241 6.70685 0.046364 0.029942 0.028303
17.35319 6.39267 5.65048 0.007707 0.086047 0.035343
17.19866 7.31216 8.57253 0.059319 0.023838 0.168536
8.22549 10.48690 2.61642 0.005306 -0.018162 0.000461
9.04858 10.23027 5.14706 -0.004490 0.001316 -0.006273
5.56514 11.25085 2.08130 0.004708 0.000188 -0.003264
3.76963 11.95744 3.89972 0.010417 -0.001640 0.000167
18.32040 11.64054 5.11564 -0.000700 0.032462 0.013759
18.98292 9.98084 7.12553 0.013478 -0.012817 -0.007952
19.37732 14.26911 5.14933 0.019747 0.010080 0.013308
20.93263 15.31184 7.04212 0.038935 0.013417 -0.002735
11.63507 9.55100 5.84849 -0.031809 0.001790 0.012740
10.14924 9.22269 8.37155 -0.015818 0.003877 -0.003038
13.92223 11.11208 5.32512 0.017026 0.066199 -0.007005
17.94061 7.37979 6.98156 -0.021278 -0.057228 -0.125653
18.25752 7.68829 9.88162 -0.126475 -0.047862 -0.103190
18.40347 5.14111 5.09144 0.025749 -0.026885 -0.018079
5.88227 9.99251 5.58730 -0.007761 -0.005451 0.011491
6.46575 11.58124 5.07282 0.000715 0.005423 -0.002080
7.46043 10.88941 2.15478 -0.009164 0.004938 -0.008084
7.63465 7.50176 4.96513 -0.005614 -0.005124 0.005272
8.74072 7.58073 3.57650 -0.011122 0.005144 0.004136
6.98623 7.61935 3.30766 -0.013949 -0.001014 -0.009048
3.08779 9.26428 2.47843 -0.004663 0.002599 -0.004726
3.41703 8.78532 4.16215 -0.000156 0.006444 -0.006194
4.55559 8.34422 2.87502 -0.008117 0.002627 0.001016
5.00986 11.71286 1.43367 -0.005227 0.005290 -0.005265
2.91790 11.71037 4.29034 -0.001464 -0.005451 0.001994
11.08358 11.20841 3.87687 0.007744 0.010203 -0.005421
10.55810 11.98539 6.13947 -0.000288 0.029124 0.025783
13.98792 8.47222 6.02425 -0.007463 0.007395 -0.014684
13.33067 9.17293 3.78428 -0.006380 -0.019663 -0.043869
10.07873 7.48370 6.48640 -0.000886 -0.001735 -0.004854
12.20702 7.78171 7.67972 0.000312 -0.001437 -0.003175
9.20050 9.55280 8.20755 0.008836 -0.007527 -0.002837
10.62898 9.83098 9.03148 -0.000838 0.001030 -0.001291
14.61233 11.41286 4.63982 -0.005879 -0.016962 -0.020795
14.09844 11.55767 6.22301 -0.044247 -0.012950 -0.016367
19.45169 12.78255 8.57606 0.001859 -0.002788 -0.003930
20.59727 12.37658 7.29297 0.019124 -0.000608 -0.002629
18.69173 12.48807 4.78873 -0.014488 -0.028570 0.009961
16.68318 11.39951 8.58087 0.008699 -0.002373 0.072301
16.02180 10.85820 7.02243 0.013003 -0.030805 0.008830
16.24571 12.59699 7.33483 0.019482 -0.034110 0.014696
18.05447 16.50221 7.03674 0.001294 0.007068 -0.000690
18.13879 15.60426 8.57215 0.000960 0.004124 -0.002413
17.11511 15.01066 7.24985 0.017677 0.007664 0.004598
19.61666 15.01773 4.57999 -0.000622 -0.008154 0.003656
20.94358 16.01260 7.71095 0.001724 0.015901 0.012449
19.64639 8.32159 5.25568 -0.007770 -0.000523 0.004326
20.47610 8.01508 7.52926 -0.012538 0.006472 -0.010718
16.10033 5.75491 6.14374 -0.012457 -0.004172 0.007404
17.10817 7.25192 4.45695 0.001808 -0.008019 0.017386
16.08424 8.30019 8.66976 -0.013726 -0.000659 0.001884
16.68429 5.92367 8.75199 -0.000441 -0.007059 -0.004297
18.45348 8.65975 10.10432 0.013774 0.040352 0.009219
19.06695 7.10595 10.07725 0.037995 -0.014340 0.010657
19.14238 5.36199 4.42760 -0.013928 0.002165 0.001061
18.69024 4.38542 5.70965 -0.007148 -0.005187 -0.003485
-----------------------------------------------------------------------------------
total drift: 0.024760 -0.041369 0.014051
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4983784814 eV
energy without entropy= -383.5482225217 energy(sigma->0) = -383.51499316
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.673 1.506 0.017 2.196
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.948
9 0.678 0.961 0.266 1.905
10 0.679 0.985 0.239 1.903
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.235 1.894
16 0.679 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.977 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.236 0.014 3.214
28 0.975 2.196 0.006 3.176
29 0.961 2.240 0.014 3.215
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 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 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 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 0.164
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 0.153
69 0.161 0.004 0.000 0.166
70 0.161 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.91
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 702.406
User time (sec): 626.286
System time (sec): 76.120
Elapsed time (sec): 704.555
Maximum memory used (kb): 1305752.
Average memory used (kb): N/A
Minor page faults: 371611
Major page faults: 0
Voluntary context switches: 12709