./iterations/neb0_image02_iter13_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 00:57:54
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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.399 0.261- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.272 0.525 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.65
19 0.183 0.563 0.135- 40 0.97 8 1.68
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.345- 54 0.98 12 1.65
22 0.635 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.348- 61 0.97 13 1.68
24 0.700 0.765 0.474- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.462 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.351- 51 1.02 50 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.76
29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.72
30 0.616 0.257 0.344- 71 1.02 72 1.02 15 1.73
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.376 0.327- 2 1.10
35 0.289 0.380 0.234- 2 1.10
36 0.230 0.381 0.216- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.187- 3 1.10
40 0.164 0.586 0.091- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.333 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.569 0.576- 5 1.10
56 0.536 0.542 0.472- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.415 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.433 0.678- 29 1.02
70 0.638 0.355 0.676- 29 1.02
71 0.641 0.268 0.299- 30 1.02
72 0.626 0.219 0.385- 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)
0.205076030 0.528726150 0.309833740
0.257055920 0.398570430 0.261006990
0.126850370 0.457477220 0.211098960
0.655098670 0.637087240 0.502824570
0.558527320 0.579415440 0.504058980
0.605163760 0.774222010 0.502727200
0.259013960 0.491755320 0.268062780
0.158373250 0.537211470 0.228865640
0.350502590 0.540939810 0.344093100
0.439649900 0.476432780 0.344815940
0.364870700 0.423840480 0.468517340
0.615609950 0.573257060 0.454944870
0.652737690 0.723745710 0.458004530
0.645919210 0.420661380 0.451307840
0.581081670 0.319217760 0.380896320
0.575894330 0.365133880 0.575707520
0.271627590 0.524865660 0.170266040
0.299019910 0.511984470 0.338982390
0.182874280 0.562982370 0.134561890
0.123047840 0.598379340 0.255769990
0.613303960 0.581565500 0.345300960
0.635334980 0.498525730 0.479209470
0.648418600 0.713004130 0.347510350
0.700352450 0.765135300 0.473621720
0.385241320 0.478029870 0.385704330
0.335716820 0.461604840 0.553918540
0.461629000 0.556137390 0.351000910
0.600615310 0.368472490 0.469490210
0.611138430 0.383916140 0.662803450
0.616052620 0.256547890 0.343595130
0.193482920 0.500100410 0.368312640
0.212934790 0.579549240 0.334007910
0.246096590 0.544941320 0.139476160
0.251903470 0.375565450 0.326834820
0.288773100 0.379527370 0.234243900
0.230286150 0.381449230 0.216311580
0.100336920 0.463681150 0.161036830
0.111316010 0.439737770 0.273287180
0.149269430 0.417684910 0.187477180
0.164399090 0.586126430 0.091362080
0.094669380 0.585991430 0.281845840
0.366872830 0.560905330 0.254214040
0.349351630 0.599770290 0.405130970
0.463670760 0.424051030 0.397431680
0.441773450 0.459128460 0.248067790
0.333380500 0.374669430 0.428250040
0.404322430 0.389561120 0.507807110
0.304102570 0.478102200 0.542969290
0.351714260 0.492018700 0.597905300
0.484506690 0.571118930 0.305057120
0.467451700 0.578350580 0.410895760
0.650977580 0.638649130 0.575906120
0.689173360 0.618339610 0.490381680
0.625637160 0.623906090 0.323456990
0.558666130 0.569472540 0.576195460
0.536489630 0.542450390 0.472241630
0.544086710 0.629365790 0.493156190
0.604407680 0.824645020 0.473307620
0.607215070 0.779740060 0.575667230
0.573100040 0.750055900 0.487513450
0.656472580 0.750387580 0.309558030
0.700707560 0.800163300 0.518264110
0.657464290 0.415590580 0.354563340
0.685109920 0.400277990 0.506124120
0.539276610 0.287281170 0.413784730
0.572874360 0.362118480 0.301346980
0.538728690 0.414531080 0.582181770
0.558731980 0.295707650 0.587669210
0.617706360 0.432537210 0.677840290
0.638170190 0.354798150 0.676019770
0.640668460 0.267621540 0.299371050
0.625600410 0.218787620 0.384831410
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)
0.20507603 0.52872615 0.30983374
0.25705592 0.39857043 0.26100699
0.12685037 0.45747722 0.21109896
0.65509867 0.63708724 0.50282457
0.55852732 0.57941544 0.50405898
0.60516376 0.77422201 0.50272720
0.25901396 0.49175532 0.26806278
0.15837325 0.53721147 0.22886564
0.35050259 0.54093981 0.34409310
0.43964990 0.47643278 0.34481594
0.36487070 0.42384048 0.46851734
0.61560995 0.57325706 0.45494487
0.65273769 0.72374571 0.45800453
0.64591921 0.42066138 0.45130784
0.58108167 0.31921776 0.38089632
0.57589433 0.36513388 0.57570752
0.27162759 0.52486566 0.17026604
0.29901991 0.51198447 0.33898239
0.18287428 0.56298237 0.13456189
0.12304784 0.59837934 0.25576999
0.61330396 0.58156550 0.34530096
0.63533498 0.49852573 0.47920947
0.64841860 0.71300413 0.34751035
0.70035245 0.76513530 0.47362172
0.38524132 0.47802987 0.38570433
0.33571682 0.46160484 0.55391854
0.46162900 0.55613739 0.35100091
0.60061531 0.36847249 0.46949021
0.61113843 0.38391614 0.66280345
0.61605262 0.25654789 0.34359513
0.19348292 0.50010041 0.36831264
0.21293479 0.57954924 0.33400791
0.24609659 0.54494132 0.13947616
0.25190347 0.37556545 0.32683482
0.28877310 0.37952737 0.23424390
0.23028615 0.38144923 0.21631158
0.10033692 0.46368115 0.16103683
0.11131601 0.43973777 0.27328718
0.14926943 0.41768491 0.18747718
0.16439909 0.58612643 0.09136208
0.09466938 0.58599143 0.28184584
0.36687283 0.56090533 0.25421404
0.34935163 0.59977029 0.40513097
0.46367076 0.42405103 0.39743168
0.44177345 0.45912846 0.24806779
0.33338050 0.37466943 0.42825004
0.40432243 0.38956112 0.50780711
0.30410257 0.47810220 0.54296929
0.35171426 0.49201870 0.59790530
0.48450669 0.57111893 0.30505712
0.46745170 0.57835058 0.41089576
0.65097758 0.63864913 0.57590612
0.68917336 0.61833961 0.49038168
0.62563716 0.62390609 0.32345699
0.55866613 0.56947254 0.57619546
0.53648963 0.54245039 0.47224163
0.54408671 0.62936579 0.49315619
0.60440768 0.82464502 0.47330762
0.60721507 0.77974006 0.57566723
0.57310004 0.75005590 0.48751345
0.65647258 0.75038758 0.30955803
0.70070756 0.80016330 0.51826411
0.65746429 0.41559058 0.35456334
0.68510992 0.40027799 0.50612412
0.53927661 0.28728117 0.41378473
0.57287436 0.36211848 0.30134698
0.53872869 0.41453108 0.58218177
0.55873198 0.29570765 0.58766921
0.61770636 0.43253721 0.67784029
0.63817019 0.35479815 0.67601977
0.64066846 0.26762154 0.29937105
0.62560041 0.21878762 0.38483141
position of ions in cartesian coordinates (Angst):
6.15228090 10.57452300 4.64750610
7.71167760 7.97140860 3.91510485
3.80551110 9.14954440 3.16648440
19.65296010 12.74174480 7.54236855
16.75581960 11.58830880 7.56088470
18.15491280 15.48444020 7.54090800
7.77041880 9.83510640 4.02094170
4.75119750 10.74422940 3.43298460
10.51507770 10.81879620 5.16139650
13.18949700 9.52865560 5.17223910
10.94612100 8.47680960 7.02776010
18.46829850 11.46514120 6.82417305
19.58213070 14.47491420 6.87006795
19.37757630 8.41322760 6.76961760
17.43245010 6.38435520 5.71344480
17.27682990 7.30267760 8.63561280
8.14882770 10.49731320 2.55399060
8.97059730 10.23968940 5.08473585
5.48622840 11.25964740 2.01842835
3.69143520 11.96758680 3.83654985
18.39911880 11.63131000 5.17951440
19.06004940 9.97051460 7.18814205
19.45255800 14.26008260 5.21265525
21.01057350 15.30270600 7.10432580
11.55723960 9.56059740 5.78556495
10.07150460 9.23209680 8.30877810
13.84887000 11.12274780 5.26501365
18.01845930 7.36944980 7.04235315
18.33415290 7.67832280 9.94205175
18.48157860 5.13095780 5.15392695
5.80448760 10.00200820 5.52468960
6.38804370 11.59098480 5.01011865
7.38289770 10.89882640 2.09214240
7.55710410 7.51130900 4.90252230
8.66319300 7.59054740 3.51365850
6.90858450 7.62898460 3.24467370
3.01010760 9.27362300 2.41555245
3.33948030 8.79475540 4.09930770
4.47808290 8.35369820 2.81215770
4.93197270 11.72252860 1.37043120
2.84008140 11.71982860 4.22768760
11.00618490 11.21810660 3.81321060
10.48054890 11.99540580 6.07696455
13.91012280 8.48102060 5.96147520
13.25320350 9.18256920 3.72101685
10.00141500 7.49338860 6.42375060
12.12967290 7.79122240 7.61710665
9.12307710 9.56204400 8.14453935
10.55142780 9.84037400 8.96857950
14.53520070 11.42237860 4.57585680
14.02355100 11.56701160 6.16343640
19.52932740 12.77298260 8.63859180
20.67520080 12.36679220 7.35572520
18.76911480 12.47812180 4.85185485
16.75998390 11.38945080 8.64293190
16.09468890 10.84900780 7.08362445
16.32260130 12.58731580 7.39734285
18.13223040 16.49290040 7.09961430
18.21645210 15.59480120 8.63500845
17.19300120 15.00111800 7.31270175
19.69417740 15.00775160 4.64337045
21.02122680 16.00326600 7.77396165
19.72392870 8.31181160 5.31845010
20.55329760 8.00555980 7.59186180
16.17829830 5.74562340 6.20677095
17.18623080 7.24236960 4.52020470
16.16186070 8.29062160 8.73272655
16.76195940 5.91415300 8.81503815
18.53119080 8.65074420 10.16760435
19.14510570 7.09596300 10.14029655
19.22005380 5.35243080 4.49056575
18.76801230 4.37575240 5.77247115
--------------------------------------------------------------------------------------------------------
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 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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 2392
Maximum index for augmentation-charges 1426 (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) : 0.1448051E+04 (-0.4419327E+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 = 13993.65405644
-Hartree energ DENC = -19512.08981823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78038584
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00843594
eigenvalues EBANDS = -1103.15189808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.05111410 eV
energy without entropy = 1448.04267816 energy(sigma->0) = 1448.04830212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223590E+04 (-0.1146965E+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 = 13993.65405644
-Hartree energ DENC = -19512.08981823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78038584
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05704370
eigenvalues EBANDS = -2326.79034339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.46127655 eV
energy without entropy = 224.40423286 energy(sigma->0) = 224.44226199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873144E+03 (-0.5841832E+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 = 13993.65405644
-Hartree energ DENC = -19512.08981823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78038584
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03522819
eigenvalues EBANDS = -2914.08294024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.85313582 eV
energy without entropy = -362.88836400 energy(sigma->0) = -362.86487854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7060586E+02 (-0.7036854E+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 = 13993.65405644
-Hartree energ DENC = -19512.08981823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78038584
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03932761
eigenvalues EBANDS = -2984.69290108
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.45899723 eV
energy without entropy = -433.49832484 energy(sigma->0) = -433.47210643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1584076E+01 (-0.1581484E+01)
number of electron 184.0000035 magnetization
augmentation part 8.2858726 magnetization
Broyden mixing:
rms(total) = 0.42610E+01 rms(broyden)= 0.42585E+01
rms(prec ) = 0.44211E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -19512.08981823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78038584
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03953084
eigenvalues EBANDS = -2986.27718038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04307330 eV
energy without entropy = -435.08260414 energy(sigma->0) = -435.05625025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4595731E+02 (-0.1480023E+02)
number of electron 184.0000031 magnetization
augmentation part 6.3917449 magnetization
Broyden mixing:
rms(total) = 0.20792E+01 rms(broyden)= 0.20784E+01
rms(prec ) = 0.21176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -19940.79055116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.08828827
PAW double counting = 10122.63548416 -9977.14388186
entropy T*S EENTRO = 0.05015261
eigenvalues EBANDS = -2531.82102120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08576714 eV
energy without entropy = -389.13591975 energy(sigma->0) = -389.10248468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3467206E+01 (-0.1340075E+01)
number of electron 184.0000030 magnetization
augmentation part 6.1005716 magnetization
Broyden mixing:
rms(total) = 0.10399E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
1.2891 1.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20083.57931494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.29776805
PAW double counting = 15014.67101185 -14869.90058421
entropy T*S EENTRO = 0.03105989
eigenvalues EBANDS = -2393.03426416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61856149 eV
energy without entropy = -385.64962138 energy(sigma->0) = -385.62891479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1478037E+01 (-0.2029708E+00)
number of electron 184.0000031 magnetization
augmentation part 6.1959498 magnetization
Broyden mixing:
rms(total) = 0.42987E+00 rms(broyden)= 0.42980E+00
rms(prec ) = 0.44922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.2705 1.0743 1.0743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20156.99180181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.29997594
PAW double counting = 17242.06212820 -17097.50296195
entropy T*S EENTRO = 0.04790439
eigenvalues EBANDS = -2321.95153150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14052468 eV
energy without entropy = -384.18842907 energy(sigma->0) = -384.15649281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5465817E+00 (-0.1249683E+00)
number of electron 184.0000030 magnetization
augmentation part 6.1675905 magnetization
Broyden mixing:
rms(total) = 0.11862E+00 rms(broyden)= 0.11848E+00
rms(prec ) = 0.13728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3225
2.3047 1.0890 0.9482 0.9482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20239.54337555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47930813
PAW double counting = 18918.74830276 -18774.49573774
entropy T*S EENTRO = 0.03286284
eigenvalues EBANDS = -2242.71106549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59394301 eV
energy without entropy = -383.62680585 energy(sigma->0) = -383.60489729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6661883E-01 (-0.1448059E-01)
number of electron 184.0000029 magnetization
augmentation part 6.1586555 magnetization
Broyden mixing:
rms(total) = 0.10250E+00 rms(broyden)= 0.10239E+00
rms(prec ) = 0.11954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2337
2.3084 1.0903 1.0547 0.8576 0.8576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20257.46646333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96377347
PAW double counting = 18994.18136549 -18849.89977192
entropy T*S EENTRO = 0.04916453
eigenvalues EBANDS = -2225.25115447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52732418 eV
energy without entropy = -383.57648872 energy(sigma->0) = -383.54371236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1540166E-01 (-0.3329216E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1551594 magnetization
Broyden mixing:
rms(total) = 0.11018E+00 rms(broyden)= 0.10995E+00
rms(prec ) = 0.12765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
2.2408 1.3309 1.1023 1.1023 0.9023 0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20266.73068343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14333519
PAW double counting = 19005.65960601 -18861.34561870
entropy T*S EENTRO = 0.05300634
eigenvalues EBANDS = -2216.18732998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51192252 eV
energy without entropy = -383.56492887 energy(sigma->0) = -383.52959130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6777645E-02 (-0.3995110E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1597820 magnetization
Broyden mixing:
rms(total) = 0.12434E+00 rms(broyden)= 0.12399E+00
rms(prec ) = 0.13887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0976
2.1495 1.7515 1.0592 1.0592 0.7030 0.7030 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20279.06998335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32453107
PAW double counting = 18987.33709331 -18842.97327563
entropy T*S EENTRO = 0.05307953
eigenvalues EBANDS = -2204.07235183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50514488 eV
energy without entropy = -383.55822440 energy(sigma->0) = -383.52283805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.3613527E-01 (-0.8052728E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1550548 magnetization
Broyden mixing:
rms(total) = 0.61264E-01 rms(broyden)= 0.61005E-01
rms(prec ) = 0.73103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0137
2.0062 2.0062 1.0722 1.0722 0.6394 0.6394 0.3861 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20286.95451957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47992290
PAW double counting = 18983.72951912 -18839.34977900
entropy T*S EENTRO = 0.04936685
eigenvalues EBANDS = -2196.31928195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46900961 eV
energy without entropy = -383.51837646 energy(sigma->0) = -383.48546522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3608005E-02 (-0.1137066E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1546375 magnetization
Broyden mixing:
rms(total) = 0.50586E-01 rms(broyden)= 0.50517E-01
rms(prec ) = 0.62325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0608
2.2629 2.2629 1.0800 1.0800 0.7709 0.7709 0.5362 0.5362 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20292.41390797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56692883
PAW double counting = 18978.65415582 -18834.26062746
entropy T*S EENTRO = 0.05180938
eigenvalues EBANDS = -2190.95952224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46540160 eV
energy without entropy = -383.51721098 energy(sigma->0) = -383.48267139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.6954572E-02 (-0.1592880E-02)
number of electron 184.0000030 magnetization
augmentation part 6.1507450 magnetization
Broyden mixing:
rms(total) = 0.36501E-01 rms(broyden)= 0.36354E-01
rms(prec ) = 0.46084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1057
2.5737 2.5737 1.1548 1.1548 1.0236 0.6668 0.6668 0.4956 0.4956 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20307.25202826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80470993
PAW double counting = 18962.94200663 -18818.51772891
entropy T*S EENTRO = 0.04985817
eigenvalues EBANDS = -2176.38102663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45844703 eV
energy without entropy = -383.50830520 energy(sigma->0) = -383.47506642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5638940E-03 (-0.1677047E-02)
number of electron 184.0000031 magnetization
augmentation part 6.1502751 magnetization
Broyden mixing:
rms(total) = 0.31042E-01 rms(broyden)= 0.30913E-01
rms(prec ) = 0.37360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1090
2.9182 2.6248 1.1374 1.1374 1.0137 0.8219 0.8219 0.5416 0.5416 0.3899
0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20319.98234411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98876726
PAW double counting = 18954.23635950 -18809.78867930
entropy T*S EENTRO = 0.04970025
eigenvalues EBANDS = -2163.85744878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45788313 eV
energy without entropy = -383.50758338 energy(sigma->0) = -383.47444988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3640974E-02 (-0.5377574E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1495049 magnetization
Broyden mixing:
rms(total) = 0.17886E-01 rms(broyden)= 0.17851E-01
rms(prec ) = 0.23472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1439
3.4192 2.5329 1.1327 1.1327 1.0816 1.0050 1.0050 0.5664 0.5664 0.6241
0.4096 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20326.89191150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06143123
PAW double counting = 18938.53221139 -18794.07510662
entropy T*S EENTRO = 0.05015566
eigenvalues EBANDS = -2157.03406630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46152411 eV
energy without entropy = -383.51167977 energy(sigma->0) = -383.47824266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8893026E-02 (-0.2753815E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1486124 magnetization
Broyden mixing:
rms(total) = 0.12471E-01 rms(broyden)= 0.12464E-01
rms(prec ) = 0.16407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1962
3.7023 2.4804 1.5164 1.5164 0.9827 0.9827 0.9872 0.8967 0.7105 0.5611
0.5611 0.4019 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20334.90877100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12812222
PAW double counting = 18922.60019646 -18778.13708932
entropy T*S EENTRO = 0.05017138
eigenvalues EBANDS = -2149.09880892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47041713 eV
energy without entropy = -383.52058852 energy(sigma->0) = -383.48714093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1206777E-01 (-0.3525462E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1477882 magnetization
Broyden mixing:
rms(total) = 0.84291E-02 rms(broyden)= 0.83969E-02
rms(prec ) = 0.10876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3014
4.6486 2.4331 2.4331 1.2359 1.0936 1.0936 1.0094 1.0094 0.7422 0.7422
0.5627 0.5627 0.4018 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20341.50574522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16725598
PAW double counting = 18917.13091790 -18772.66934252
entropy T*S EENTRO = 0.04968599
eigenvalues EBANDS = -2142.55101908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48248491 eV
energy without entropy = -383.53217090 energy(sigma->0) = -383.49904690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9398827E-02 (-0.1436200E-03)
number of electron 184.0000030 magnetization
augmentation part 6.1481404 magnetization
Broyden mixing:
rms(total) = 0.88824E-02 rms(broyden)= 0.88772E-02
rms(prec ) = 0.10046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3048
5.0230 2.3919 2.3919 1.3657 1.1121 1.1121 1.1062 1.1062 0.7780 0.7780
0.5611 0.5611 0.6319 0.4024 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20346.63058466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18312224
PAW double counting = 18912.50274642 -18768.03860177
entropy T*S EENTRO = 0.04976062
eigenvalues EBANDS = -2137.45408862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49188373 eV
energy without entropy = -383.54164435 energy(sigma->0) = -383.50847060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3825367E-02 (-0.3511653E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1484288 magnetization
Broyden mixing:
rms(total) = 0.49205E-02 rms(broyden)= 0.49092E-02
rms(prec ) = 0.58048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3109
5.3603 2.4398 2.4398 1.2880 1.2880 1.2167 1.0625 1.0625 0.8384 0.8384
0.5613 0.5613 0.6821 0.6821 0.4021 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20347.83749708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18465012
PAW double counting = 18914.43011069 -18769.96484608
entropy T*S EENTRO = 0.04972560
eigenvalues EBANDS = -2136.25361440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49570910 eV
energy without entropy = -383.54543470 energy(sigma->0) = -383.51228430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3859053E-02 (-0.1860671E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1481307 magnetization
Broyden mixing:
rms(total) = 0.30333E-02 rms(broyden)= 0.30315E-02
rms(prec ) = 0.38196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3973
6.3193 2.7869 2.3930 1.5436 1.5436 1.2619 1.0717 1.0717 0.8790 0.8790
0.5616 0.5616 0.7439 0.7439 0.7403 0.4022 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20348.76704496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18598073
PAW double counting = 18918.76584678 -18774.30069243
entropy T*S EENTRO = 0.04978854
eigenvalues EBANDS = -2135.32920886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49956815 eV
energy without entropy = -383.54935670 energy(sigma->0) = -383.51616433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4451518E-02 (-0.1687203E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1480556 magnetization
Broyden mixing:
rms(total) = 0.23122E-02 rms(broyden)= 0.23030E-02
rms(prec ) = 0.28217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
7.0726 3.1543 2.3110 1.7297 1.7297 1.2448 0.9432 0.9432 1.0350 1.0350
0.5616 0.5616 0.8108 0.8108 0.7893 0.7893 0.4022 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20349.78603450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18175456
PAW double counting = 18921.81946447 -18777.35369738
entropy T*S EENTRO = 0.04987855
eigenvalues EBANDS = -2134.31114742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50401967 eV
energy without entropy = -383.55389823 energy(sigma->0) = -383.52064586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2862090E-02 (-0.1226621E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1479454 magnetization
Broyden mixing:
rms(total) = 0.12977E-02 rms(broyden)= 0.12927E-02
rms(prec ) = 0.16302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4974
7.4131 3.5928 2.0752 2.0752 1.6277 1.6277 1.0750 1.0750 1.1182 0.5616
0.5616 0.8747 0.8747 0.8927 0.8927 0.7301 0.7301 0.4022 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20350.22394586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17769742
PAW double counting = 18922.76080536 -18778.29499479
entropy T*S EENTRO = 0.04985729
eigenvalues EBANDS = -2133.87206322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50688176 eV
energy without entropy = -383.55673906 energy(sigma->0) = -383.52350086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2143989E-02 (-0.1267012E-04)
number of electron 184.0000030 magnetization
augmentation part 6.1478755 magnetization
Broyden mixing:
rms(total) = 0.11547E-02 rms(broyden)= 0.11531E-02
rms(prec ) = 0.13271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5306
7.6674 4.1049 2.2653 2.2653 1.6112 1.6112 1.2004 1.2004 0.9997 0.9997
0.5616 0.5616 0.8152 0.8152 0.9196 0.8486 0.7559 0.7559 0.4022 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20350.37845849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17383646
PAW double counting = 18923.42264376 -18778.95701745
entropy T*S EENTRO = 0.04985179
eigenvalues EBANDS = -2133.71564386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50902575 eV
energy without entropy = -383.55887754 energy(sigma->0) = -383.52564301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.7467502E-03 (-0.2618223E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1478887 magnetization
Broyden mixing:
rms(total) = 0.87372E-03 rms(broyden)= 0.86938E-03
rms(prec ) = 0.99682E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5868
8.1404 4.5475 2.5408 2.5408 1.6753 1.6753 1.1138 1.1138 1.1601 1.1601
1.0972 0.8862 0.8862 0.5616 0.5616 0.7536 0.7536 0.7507 0.7507 0.4022
0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20350.43538276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17198348
PAW double counting = 18923.79289221 -18779.32725167
entropy T*S EENTRO = 0.04980668
eigenvalues EBANDS = -2133.65758248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50977250 eV
energy without entropy = -383.55957918 energy(sigma->0) = -383.52637473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.4285798E-03 (-0.2181510E-05)
number of electron 184.0000030 magnetization
augmentation part 6.1479579 magnetization
Broyden mixing:
rms(total) = 0.74611E-03 rms(broyden)= 0.74524E-03
rms(prec ) = 0.82813E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5756
8.2291 4.8676 2.5690 2.5690 1.7168 1.7168 1.1123 1.1123 1.2053 0.9568
0.9568 1.0092 1.0092 0.5616 0.5616 0.8042 0.8042 0.7672 0.7400 0.7400
0.2510 0.4022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20350.46476474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17091194
PAW double counting = 18923.19514265 -18778.72923763
entropy T*S EENTRO = 0.04983661
eigenvalues EBANDS = -2133.62785196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51020108 eV
energy without entropy = -383.56003769 energy(sigma->0) = -383.52681328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1189173E-03 (-0.2723389E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1479256 magnetization
Broyden mixing:
rms(total) = 0.36469E-03 rms(broyden)= 0.36354E-03
rms(prec ) = 0.42614E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6341
8.4602 5.2449 2.6990 2.6990 1.8525 1.8525 1.3560 1.3560 1.2249 1.2249
1.0022 1.0022 0.5616 0.5616 0.9157 0.9157 0.8397 0.8225 0.8225 0.7585
0.7585 0.2510 0.4022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20350.48083030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17123973
PAW double counting = 18923.22102530 -18778.75526990
entropy T*S EENTRO = 0.04984458
eigenvalues EBANDS = -2133.61209145
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51032000 eV
energy without entropy = -383.56016457 energy(sigma->0) = -383.52693486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1940762E-03 (-0.9964670E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1478653 magnetization
Broyden mixing:
rms(total) = 0.52708E-03 rms(broyden)= 0.52524E-03
rms(prec ) = 0.56758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6397
8.4919 5.7943 3.0564 2.5428 2.2119 1.5458 1.5458 1.3529 1.1513 1.1513
1.0109 1.0109 0.2510 0.5616 0.5616 0.9742 0.9742 0.8676 0.8676 0.4022
0.7517 0.7517 0.7622 0.7622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20350.50149849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17125310
PAW double counting = 18922.70013294 -18778.23453238
entropy T*S EENTRO = 0.04984358
eigenvalues EBANDS = -2133.59147488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51051407 eV
energy without entropy = -383.56035766 energy(sigma->0) = -383.52712860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4463957E-04 (-0.2239748E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1478677 magnetization
Broyden mixing:
rms(total) = 0.32687E-03 rms(broyden)= 0.32676E-03
rms(prec ) = 0.34936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6260
8.5386 5.8561 3.0943 2.4929 2.2662 1.6157 1.6157 1.0919 1.0919 1.2503
1.0837 1.0837 1.0762 1.0762 0.5616 0.5616 0.9043 0.9043 0.2510 0.4022
0.7890 0.7890 0.7517 0.7517 0.7511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20350.50400275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17107668
PAW double counting = 18922.76350042 -18778.29784559
entropy T*S EENTRO = 0.04984306
eigenvalues EBANDS = -2133.58889257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51055871 eV
energy without entropy = -383.56040177 energy(sigma->0) = -383.52717307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2402052E-04 (-0.1813111E-06)
number of electron 184.0000030 magnetization
augmentation part 6.1478934 magnetization
Broyden mixing:
rms(total) = 0.22163E-03 rms(broyden)= 0.22156E-03
rms(prec ) = 0.24283E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6488
8.6233 6.0971 3.3892 2.4929 2.4929 1.6158 1.6158 1.1346 1.1346 1.2840
1.2840 0.2510 0.5616 0.5616 1.1083 1.1083 0.9629 0.9629 0.4022 0.9685
0.8616 0.8616 0.7908 0.7908 0.7560 0.7560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20350.50685371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17099498
PAW double counting = 18922.86943496 -18778.40373488
entropy T*S EENTRO = 0.04984252
eigenvalues EBANDS = -2133.58602863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51058273 eV
energy without entropy = -383.56042525 energy(sigma->0) = -383.52719691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2690439E-04 (-0.9648244E-07)
number of electron 184.0000030 magnetization
augmentation part 6.1479064 magnetization
Broyden mixing:
rms(total) = 0.13804E-03 rms(broyden)= 0.13686E-03
rms(prec ) = 0.15160E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6651
8.7105 6.2276 3.5491 2.5741 2.5741 2.1346 1.4272 1.4272 1.0729 1.0729
1.3748 1.1674 1.1674 0.2510 0.5616 0.5616 0.9920 0.9920 0.4022 0.8751
0.8751 0.9724 0.7515 0.7515 0.8607 0.8153 0.8153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20350.51451722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17099216
PAW double counting = 18922.84764372 -18778.38194932
entropy T*S EENTRO = 0.04983638
eigenvalues EBANDS = -2133.57837740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51060964 eV
energy without entropy = -383.56044602 energy(sigma->0) = -383.52722176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1501757E-04 (-0.7242868E-07)
number of electron 184.0000030 magnetization
augmentation part 6.1479158 magnetization
Broyden mixing:
rms(total) = 0.18856E-03 rms(broyden)= 0.18841E-03
rms(prec ) = 0.20158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6850
8.7612 6.5779 4.2135 2.5661 2.5661 1.9773 1.9773 1.1004 1.1004 1.2220
1.2220 1.3109 1.3109 0.2510 0.5616 0.5616 0.9909 0.9909 0.4022 0.8833
0.8833 0.9584 0.9584 0.7628 0.7628 0.7657 0.7657 0.7753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20350.51935942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17098434
PAW double counting = 18922.89762381 -18778.43190925
entropy T*S EENTRO = 0.04983991
eigenvalues EBANDS = -2133.57356609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51062466 eV
energy without entropy = -383.56046457 energy(sigma->0) = -383.52723796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6272985E-05 (-0.2665857E-07)
number of electron 184.0000030 magnetization
augmentation part 6.1479158 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.65405644
-Hartree energ DENC = -20350.52290334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17106423
PAW double counting = 18922.87449091 -18778.40878323
entropy T*S EENTRO = 0.04984057
eigenvalues EBANDS = -2133.57010211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51063093 eV
energy without entropy = -383.56047150 energy(sigma->0) = -383.52724445
--------------------------------------------------------------------------------------------------------
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 -57.5898 2 -57.4262 3 -57.9703 4 -57.6517 5 -57.5687
6 -58.0257 7 -93.0720 8 -93.5262 9 -93.0566 10 -92.7919
11 -92.7785 12 -93.1769 13 -93.5790 14 -93.1362 15 -92.8285
16 -92.7974 17 -79.3726 18 -79.7165 19 -80.4338 20 -80.2501
21 -79.5032 22 -79.8123 23 -80.5008 24 -80.2987 25 -71.9825
26 -72.2313 27 -72.2534 28 -71.9450 29 -72.1616 30 -72.3331
31 -41.7062 32 -41.6126 33 -43.4153 34 -41.2226 35 -41.1776
36 -41.2827 37 -41.7670 38 -41.8015 39 -41.7374 40 -44.7566
41 -44.6915 42 -39.7628 43 -39.7381 44 -39.7017 45 -39.7713
46 -39.7225 47 -39.8085 48 -42.9242 49 -42.9412 50 -42.9182
51 -42.9688 52 -41.7689 53 -41.6809 54 -43.5399 55 -41.3790
56 -41.3172 57 -41.4603 58 -41.8199 59 -41.8504 60 -41.7996
61 -44.8246 62 -44.7401 63 -39.9196 64 -39.8406 65 -39.8464
66 -39.8313 67 -39.7453 68 -39.8031 69 -42.9069 70 -42.9113
71 -43.0430 72 -43.0601
E-fermi : -5.1902 XC(G=0): -1.0366 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0631 2.00000
2 -25.0100 2.00000
3 -24.5154 2.00000
4 -24.4542 2.00000
5 -24.1578 2.00000
6 -24.0663 2.00000
7 -23.6486 2.00000
8 -23.5339 2.00000
9 -20.5243 2.00000
10 -20.5123 2.00000
11 -20.3313 2.00000
12 -20.3242 2.00000
13 -19.5601 2.00000
14 -19.5417 2.00000
15 -17.2980 2.00000
16 -17.2314 2.00000
17 -16.8048 2.00000
18 -16.7033 2.00000
19 -16.3990 2.00000
20 -16.2790 2.00000
21 -13.7144 2.00000
22 -13.5964 2.00000
23 -13.3726 2.00000
24 -13.2341 2.00000
25 -12.8113 2.00000
26 -12.7692 2.00000
27 -12.5647 2.00000
28 -12.5138 2.00000
29 -12.2679 2.00000
30 -12.1401 2.00000
31 -11.7056 2.00000
32 -11.6272 2.00000
33 -11.4509 2.00000
34 -11.3582 2.00000
35 -11.3098 2.00000
36 -11.3077 2.00000
37 -10.5646 2.00000
38 -10.5201 2.00000
39 -10.2459 2.00000
40 -10.1789 2.00000
41 -10.0108 2.00000
42 -9.9269 2.00000
43 -9.8550 2.00000
44 -9.7869 2.00000
45 -9.6619 2.00000
46 -9.6344 2.00000
47 -9.5561 2.00000
48 -9.4941 2.00000
49 -9.4562 2.00000
50 -9.3900 2.00000
51 -9.2761 2.00000
52 -9.1775 2.00000
53 -9.1583 2.00000
54 -9.1000 2.00000
55 -9.0845 2.00000
56 -8.9490 2.00000
57 -8.8031 2.00000
58 -8.7227 2.00000
59 -8.6460 2.00000
60 -8.6357 2.00000
61 -8.4757 2.00000
62 -8.4476 2.00000
63 -8.2270 2.00000
64 -8.1925 2.00000
65 -8.1067 2.00000
66 -8.0765 2.00000
67 -7.9312 2.00000
68 -7.9292 2.00000
69 -7.8614 2.00000
70 -7.7944 2.00000
71 -7.5342 2.00000
72 -7.4710 2.00000
73 -7.4304 2.00000
74 -7.3544 2.00000
75 -7.1971 2.00000
76 -7.1053 2.00000
77 -7.0745 2.00000
78 -7.0440 2.00000
79 -6.8767 2.00000
80 -6.8588 2.00000
81 -6.7694 2.00000
82 -6.7349 2.00000
83 -6.7092 2.00000
84 -6.5698 2.00000
85 -6.0992 2.00000
86 -6.0461 2.00000
87 -5.9582 2.00000
88 -5.8988 2.00001
89 -5.3993 2.05845
90 -5.3932 2.05321
91 -5.3503 1.98049
92 -5.3269 1.90785
93 -0.8344 -0.00000
94 -0.7668 -0.00000
95 -0.3733 -0.00000
96 -0.3361 -0.00000
97 -0.2049 -0.00000
98 -0.1085 -0.00000
99 -0.0584 -0.00000
100 -0.0375 -0.00000
101 0.1426 0.00000
102 0.2416 0.00000
103 0.2851 0.00000
104 0.3368 0.00000
105 0.3763 0.00000
106 0.4070 0.00000
107 0.5144 0.00000
108 0.5237 0.00000
109 0.5459 0.00000
110 0.6038 0.00000
111 0.6381 0.00000
112 0.6621 0.00000
113 0.6752 0.00000
114 0.7001 0.00000
115 0.7514 0.00000
116 0.7666 0.00000
117 0.8005 0.00000
118 0.8180 0.00000
119 0.8315 0.00000
120 0.8476 0.00000
121 0.9066 0.00000
122 0.9208 0.00000
123 0.9228 0.00000
124 1.0395 0.00000
125 1.0510 0.00000
126 1.0827 0.00000
127 1.0971 0.00000
128 1.1124 0.00000
129 1.1476 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 0.004
13.537 18.000 0.002 0.004 -0.001 -0.006 -0.014 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 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.247 -3.070 0.101 0.203 -0.036 0.015 0.032 -0.006
-3.070 1.328 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -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 5045.17855 3706.76360 5241.69900 607.15759 -453.71259 1366.73257
Hartree 7036.50044 5836.82085 7477.20873 508.41773 -380.82030 1321.91461
E(xc) -723.82261 -724.06016 -723.87236 0.28161 -0.29712 -0.09602
Local -14073.47885-11532.66935-14685.89085 -1107.53277 812.83382 -2690.56597
n-local -65.29976 -62.99184 -64.62300 -0.06534 -0.29697 -1.34853
augment 10.96946 10.21122 10.07042 -0.36360 1.46788 -0.05042
Kinetic 2746.04261 2742.10030 2721.48733 -7.71977 20.75469 3.36006
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1474188 -11.0626220 -11.1579834 0.1754463 -0.0705919 -0.0536960
in kB -1.9844602 -1.9693647 -1.9863409 0.0312329 -0.0125668 -0.0095589
external PRESSURE = -1.9800553 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.949E+02 -.309E+02 -.107E+03 -.938E+02 0.296E+02 0.103E+03 -.114E+01 0.136E+01 0.330E+01 -.637E-04 0.318E-05 0.196E-04
0.536E+02 0.182E+03 0.275E+02 -.533E+02 -.179E+03 -.273E+02 -.312E+00 -.304E+01 -.262E+00 0.108E-04 -.616E-04 -.602E-04
0.151E+03 0.112E+03 0.248E+02 -.149E+03 -.109E+03 -.245E+02 -.165E+01 -.258E+01 -.245E+00 -.380E-04 0.232E-04 0.103E-04
-.125E+03 -.285E+02 -.105E+03 0.123E+03 0.286E+02 0.102E+03 0.267E+01 -.164E+00 0.258E+01 -.407E-04 0.396E-04 -.478E-04
0.832E+02 -.549E+02 -.883E+02 -.804E+02 0.543E+02 0.871E+02 -.284E+01 0.578E+00 0.126E+01 -.913E-04 0.544E-04 -.585E-04
0.551E+02 -.148E+03 -.632E+02 -.529E+02 0.147E+03 0.620E+02 -.221E+01 0.166E+01 0.125E+01 -.250E-04 -.707E-04 0.520E-04
0.801E+02 0.546E+02 -.162E+01 -.823E+02 -.565E+02 0.128E-01 0.217E+01 0.182E+01 0.160E+01 -.159E-03 -.874E-04 -.183E-03
0.114E+03 0.230E+02 -.220E+02 -.114E+03 -.259E+02 0.236E+02 0.138E+00 0.287E+01 -.162E+01 -.127E-03 0.113E-03 0.887E-04
-.291E+02 -.159E+03 0.262E+02 0.308E+02 0.162E+03 -.274E+02 -.164E+01 -.246E+01 0.119E+01 0.372E-03 0.254E-03 -.871E-04
-.564E+02 0.945E+02 0.744E+02 0.580E+02 -.955E+02 -.753E+02 -.162E+01 0.978E+00 0.879E+00 0.325E-03 0.351E-03 -.684E-04
0.115E+02 0.162E+03 -.747E+02 -.117E+02 -.164E+03 0.761E+02 0.202E+00 0.218E+01 -.138E+01 0.198E-03 -.183E-03 -.146E-03
-.275E+02 -.486E+02 -.469E+02 0.257E+02 0.514E+02 0.473E+02 0.175E+01 -.277E+01 -.389E+00 -.153E-03 0.292E-03 -.934E-04
-.389E+02 -.874E+02 -.565E+02 0.368E+02 0.870E+02 0.591E+02 0.207E+01 0.408E+00 -.262E+01 0.116E-03 -.105E-04 -.293E-04
-.204E+03 0.101E+03 0.503E+02 0.206E+03 -.103E+03 -.518E+02 -.195E+01 0.222E+01 0.147E+01 0.128E-03 -.344E-03 -.240E-03
0.576E+02 0.973E+02 0.867E+02 -.594E+02 -.976E+02 -.883E+02 0.180E+01 0.417E+00 0.164E+01 0.233E-04 -.291E-04 -.384E-04
0.805E+02 0.108E+03 -.991E+02 -.819E+02 -.108E+03 0.101E+03 0.143E+01 0.206E+00 -.182E+01 -.112E-03 -.385E-04 -.181E-03
-.911E+02 -.653E+02 0.260E+03 0.127E+03 0.627E+02 -.270E+03 -.360E+02 0.262E+01 0.104E+02 0.392E-04 -.486E-04 -.337E-04
0.690E+02 -.557E+02 -.104E+03 -.759E+02 0.528E+02 0.121E+03 0.690E+01 0.291E+01 -.176E+02 0.194E-03 0.530E-04 -.190E-03
0.600E+02 -.111E+03 0.243E+03 -.262E+02 0.102E+03 -.241E+03 -.338E+02 0.880E+01 -.167E+01 -.164E-04 -.757E-04 0.265E-04
0.229E+03 -.228E+03 -.517E+02 -.213E+03 0.261E+03 0.431E+02 -.158E+02 -.332E+02 0.860E+01 0.796E-04 0.684E-04 0.807E-04
-.247E+02 0.248E+02 0.290E+03 0.947E+01 -.536E+02 -.308E+03 0.152E+02 0.288E+02 0.186E+02 0.129E-05 0.429E-04 -.793E-04
-.197E+03 0.455E+02 -.833E+02 0.202E+03 -.437E+02 0.980E+02 -.535E+01 -.179E+01 -.148E+02 -.587E-04 -.371E-04 -.335E-03
-.811E+02 -.117E+03 0.249E+03 0.703E+02 0.843E+02 -.255E+03 0.108E+02 0.327E+02 0.558E+01 0.145E-04 -.152E-03 -.892E-04
-.305E+03 -.171E+03 -.279E+02 0.332E+03 0.157E+03 0.457E+01 -.263E+02 0.139E+02 0.234E+02 0.349E-04 -.209E-03 -.130E-03
-.143E+02 0.489E+02 -.582E+01 0.142E+02 -.506E+02 0.618E+01 0.118E+00 0.164E+01 -.351E+00 0.326E-03 0.121E-03 -.164E-03
0.924E+02 0.409E+02 -.201E+03 -.913E+02 -.562E+02 0.204E+03 -.113E+01 0.153E+02 -.311E+01 0.619E-04 0.167E-03 -.264E-04
-.468E+01 -.120E+03 0.631E+02 -.901E+01 0.121E+03 -.677E+02 0.137E+02 -.153E+00 0.464E+01 -.974E-04 0.357E-04 -.128E-03
-.322E+02 0.126E+03 0.226E+00 0.312E+02 -.126E+03 0.135E+00 0.104E+01 0.658E+00 -.416E+00 0.331E-04 -.129E-03 -.345E-03
-.627E+02 0.773E+02 -.209E+03 0.494E+02 -.826E+02 0.215E+03 0.133E+02 0.530E+01 -.593E+01 0.849E-04 0.104E-04 -.197E-03
-.695E+02 0.181E+03 0.991E+02 0.556E+02 -.182E+03 -.105E+03 0.139E+02 0.123E+01 0.596E+01 -.162E-05 0.119E-03 0.410E-04
0.431E+02 0.278E+02 -.719E+02 -.447E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 -.223E-04 0.419E-05 0.178E-04
0.826E+01 -.737E+02 -.428E+02 -.713E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.194E-04 0.772E-05 0.126E-04
0.446E+02 -.463E+02 0.773E+02 -.507E+02 0.496E+02 -.813E+02 0.614E+01 -.334E+01 0.395E+01 -.175E-06 -.184E-05 -.166E-04
0.256E+02 0.631E+02 -.495E+02 -.264E+02 -.654E+02 0.543E+02 0.716E+00 0.229E+01 -.482E+01 0.380E-05 -.195E-04 -.894E-05
-.372E+02 0.598E+02 0.337E+02 0.418E+02 -.617E+02 -.357E+02 -.465E+01 0.190E+01 0.197E+01 0.137E-04 -.211E-04 -.123E-04
0.485E+02 0.582E+02 0.411E+02 -.524E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.104E-04 -.140E-04 -.101E-04
0.710E+02 0.143E+02 0.468E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.551E+00 0.367E+01 -.789E-05 0.552E-05 -.504E-05
0.558E+02 0.406E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.974E-05 0.694E-05 0.189E-04
0.216E+01 0.677E+02 0.277E+02 0.109E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.329E-05 -.166E-05 -.449E-05
0.635E+02 -.602E+02 0.932E+02 -.680E+02 0.642E+02 -.989E+02 0.457E+01 -.402E+01 0.566E+01 -.188E-04 0.329E-05 -.224E-04
0.112E+03 0.345E+00 -.450E+02 -.120E+03 -.222E+01 0.483E+02 0.736E+01 0.187E+01 -.337E+01 0.117E-03 0.343E-04 -.310E-04
-.135E+02 -.343E+02 0.483E+02 0.145E+02 0.352E+02 -.512E+02 -.102E+01 -.864E+00 0.286E+01 0.605E-04 0.115E-04 0.897E-05
0.698E+01 -.626E+02 -.270E+02 -.704E+01 0.650E+02 0.289E+02 0.622E-01 -.245E+01 -.190E+01 0.507E-04 0.143E-04 -.974E-05
-.154E+02 0.411E+02 -.854E+01 0.169E+02 -.432E+02 0.101E+02 -.149E+01 0.214E+01 -.160E+01 0.218E-05 0.302E-04 -.265E-04
-.811E+01 0.226E+02 0.557E+02 0.822E+01 -.233E+02 -.587E+02 -.119E+00 0.728E+00 0.299E+01 0.222E-04 0.378E-04 0.281E-04
0.251E+02 0.597E+02 -.151E+01 -.271E+02 -.617E+02 0.263E+00 0.194E+01 0.205E+01 0.124E+01 0.233E-04 -.291E-04 -.278E-04
-.179E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.146E+01 -.124E+01 0.356E-04 -.542E-05 -.336E-04
0.853E+02 -.192E+02 -.260E+02 -.921E+02 0.215E+02 0.249E+02 0.674E+01 -.225E+01 0.112E+01 -.176E-03 0.815E-04 -.253E-04
-.193E+02 -.432E+02 -.782E+02 0.226E+02 0.474E+02 0.830E+02 -.338E+01 -.421E+01 -.473E+01 0.106E-03 0.140E-03 0.120E-03
-.436E+02 -.386E+02 0.678E+02 0.484E+02 0.408E+02 -.728E+02 -.479E+01 -.216E+01 0.492E+01 -.185E-03 -.738E-04 0.159E-03
-.337E+01 -.540E+02 -.596E+02 0.453E+01 0.572E+02 0.659E+02 -.116E+01 -.320E+01 -.633E+01 -.505E-04 -.110E-03 -.243E-03
-.199E+02 -.102E+02 -.857E+02 0.193E+02 0.103E+02 0.909E+02 0.548E+00 -.104E+00 -.523E+01 -.108E-04 0.141E-04 0.595E-06
-.931E+02 0.162E+02 -.781E+01 0.980E+02 -.180E+02 0.696E+01 -.489E+01 0.182E+01 0.843E+00 -.990E-05 0.123E-04 -.147E-04
-.356E+02 -.624E+02 0.743E+02 0.386E+02 0.693E+02 -.772E+02 -.298E+01 -.688E+01 0.289E+01 0.148E-04 0.378E-04 -.330E-04
0.154E+02 -.368E+01 -.806E+02 -.154E+02 0.269E+01 0.859E+02 0.302E-01 0.998E+00 -.529E+01 -.259E-04 0.204E-04 -.544E-05
0.442E+02 0.251E+02 0.647E+01 -.474E+02 -.287E+02 -.880E+01 0.325E+01 0.365E+01 0.234E+01 -.302E-04 0.149E-04 -.226E-04
0.414E+02 -.642E+02 -.979E+01 -.435E+02 0.690E+02 0.901E+01 0.213E+01 -.482E+01 0.779E+00 -.162E-04 -.121E-04 -.561E-05
0.113E+02 -.817E+02 0.139E+02 -.114E+02 0.867E+02 -.161E+02 0.168E+00 -.493E+01 0.214E+01 -.481E-05 -.246E-04 0.114E-04
0.447E+01 -.351E+02 -.734E+02 -.424E+01 0.357E+02 0.788E+02 -.230E+00 -.557E+00 -.532E+01 -.632E-05 -.132E-04 0.331E-04
0.623E+02 -.143E+02 -.400E+00 -.671E+02 0.120E+02 -.705E+00 0.474E+01 0.232E+01 0.111E+01 -.108E-04 -.227E-04 0.722E-05
-.353E+02 -.887E+02 0.866E+02 0.374E+02 0.950E+02 -.917E+02 -.206E+01 -.627E+01 0.504E+01 -.173E-05 -.404E-04 -.120E-04
-.369E+02 -.901E+02 -.711E+02 0.372E+02 0.962E+02 0.767E+02 -.340E+00 -.604E+01 -.568E+01 -.415E-05 -.114E-03 -.777E-04
-.459E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.727E+00 0.157E+00 0.298E+01 0.107E-04 -.202E-04 -.155E-04
-.707E+02 0.255E+02 -.192E+02 0.731E+02 -.263E+02 0.209E+02 -.243E+01 0.841E+00 -.171E+01 0.263E-04 -.294E-04 -.404E-04
0.379E+02 0.429E+02 -.416E+00 -.405E+02 -.443E+02 0.140E+01 0.263E+01 0.134E+01 -.982E+00 0.734E-05 0.432E-05 -.169E-04
0.764E+01 0.886E+00 0.518E+02 -.818E+01 0.900E+00 -.542E+02 0.542E+00 -.179E+01 0.249E+01 0.376E-05 -.597E-05 0.559E-05
0.385E+02 -.322E+01 -.270E+02 -.408E+02 0.523E+01 0.272E+02 0.231E+01 -.201E+01 -.205E+00 -.346E-04 0.148E-04 -.305E-04
0.191E+02 0.565E+02 -.248E+02 -.202E+02 -.594E+02 0.252E+02 0.110E+01 0.286E+01 -.400E+00 -.134E-04 -.218E-04 -.435E-04
-.277E+02 -.580E+02 -.549E+02 0.290E+02 0.648E+02 0.565E+02 -.132E+01 -.685E+01 -.168E+01 0.608E-05 0.463E-04 0.347E-06
-.752E+02 0.570E+02 -.447E+02 0.808E+02 -.612E+02 0.462E+02 -.565E+01 0.413E+01 -.148E+01 0.432E-04 -.278E-04 -.206E-04
-.699E+02 0.114E+02 0.647E+02 0.750E+02 -.991E+01 -.694E+02 -.516E+01 -.154E+01 0.478E+01 0.338E-06 0.265E-04 0.177E-04
-.347E+02 0.830E+02 -.331E+02 0.367E+02 -.884E+02 0.375E+02 -.195E+01 0.539E+01 -.432E+01 -.235E-05 0.329E-04 0.330E-05
-----------------------------------------------------------------------------------------------
0.393E+02 -.587E+02 -.321E+02 -.362E-12 -.298E-12 0.469E-12 -.393E+02 0.587E+02 0.321E+02 0.958E-03 0.265E-03 -.300E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15228 10.57452 4.64751 0.003906 0.001281 -0.000012
7.71168 7.97141 3.91510 -0.003083 -0.002386 0.003721
3.80551 9.14954 3.16648 -0.001757 0.001040 0.000312
19.65296 12.74174 7.54237 0.005203 0.005704 -0.002528
16.75582 11.58831 7.56088 0.003936 -0.003200 0.011747
18.15491 15.48444 7.54091 0.000705 0.003206 0.000591
7.77042 9.83511 4.02094 -0.001396 -0.005257 -0.004853
4.75120 10.74423 3.43298 -0.002613 -0.000563 -0.000410
10.51508 10.81880 5.16140 -0.007039 -0.000501 -0.000787
13.18950 9.52866 5.17224 0.004625 -0.000044 -0.000669
10.94612 8.47681 7.02776 0.001400 -0.007964 -0.000756
18.46830 11.46514 6.82417 0.006207 0.000210 0.005739
19.58213 14.47491 6.87007 -0.002429 0.002896 -0.002065
19.37758 8.41323 6.76962 0.020565 0.004952 0.014522
17.43245 6.38436 5.71344 -0.019556 0.033329 0.006517
17.27683 7.30268 8.63561 0.044628 0.006370 0.092963
8.14883 10.49731 2.55399 -0.001466 -0.005848 -0.004477
8.97060 10.23969 5.08474 0.001547 -0.000091 -0.000827
5.48623 11.25965 2.01843 -0.003541 -0.002771 -0.003476
3.69144 11.96759 3.83655 -0.000344 -0.001715 0.005242
18.39912 11.63131 5.17951 -0.010833 -0.000812 0.004096
19.06005 9.97051 7.18814 0.002326 0.004822 -0.003780
19.45256 14.26008 5.21266 0.000435 -0.000311 0.000827
21.01057 15.30271 7.10433 -0.001477 0.003994 -0.004099
11.55724 9.56060 5.78556 -0.000723 0.000657 0.005295
10.07150 9.23210 8.30878 -0.001854 0.000456 0.001995
13.84887 11.12275 5.26501 0.000259 -0.001788 -0.006945
18.01846 7.36945 7.04235 -0.004163 -0.018294 -0.055189
18.33415 7.67832 9.94205 0.001570 0.002036 -0.016243
18.48158 5.13096 5.15393 -0.001615 -0.009460 -0.007804
5.80449 10.00201 5.52469 -0.001474 0.001928 -0.000888
6.38804 11.59098 5.01012 0.000612 0.004080 -0.002931
7.38290 10.89883 2.09214 0.002428 -0.000378 -0.001992
7.55710 7.51131 4.90252 -0.002954 -0.004471 0.002876
8.66319 7.59055 3.51366 -0.000054 -0.000511 0.001709
6.90858 7.62898 3.24467 -0.001463 0.003924 0.000641
3.01011 9.27362 2.41555 0.000331 0.001274 0.000062
3.33948 8.79476 4.09931 -0.003158 0.000688 -0.001354
4.47808 8.35370 2.81216 -0.003160 -0.000393 0.000554
4.93197 11.72253 1.37043 -0.004715 0.001356 0.000315
2.84008 11.71983 4.22769 -0.000569 -0.002254 0.002656
11.00618 11.21811 3.81321 0.004728 0.004614 -0.001806
10.48055 11.99541 6.07696 0.001204 0.005577 0.005371
13.91012 8.48102 5.96148 -0.001187 -0.004358 -0.003392
13.25320 9.18257 3.72102 -0.002626 -0.006253 -0.008464
10.00141 7.49339 6.42375 0.006365 0.003991 -0.001206
12.12967 7.79122 7.61711 0.002768 0.000844 -0.001744
9.12308 9.56204 8.14454 -0.003700 -0.003672 -0.004535
10.55143 9.84037 8.96858 -0.002691 0.002741 0.000960
14.53520 11.42238 4.57586 0.003183 -0.004072 -0.006912
14.02355 11.56701 6.16344 -0.007655 0.000878 -0.000408
19.52933 12.77298 8.63859 0.002239 -0.000828 0.001281
20.67520 12.36679 7.35573 0.002626 0.004950 -0.002343
18.76911 12.47812 4.85185 -0.000828 0.000229 0.000551
16.75998 11.38945 8.64293 -0.001727 0.004291 0.008147
16.09469 10.84901 7.08362 0.007904 -0.005967 0.008200
16.32260 12.58732 7.39734 -0.000555 0.000792 0.002397
18.13223 16.49290 7.09961 0.000870 -0.000755 0.001114
18.21645 15.59480 8.63501 -0.000696 0.003451 0.000703
17.19300 15.00112 7.31270 -0.001031 0.002256 0.002196
19.69418 15.00775 4.64337 0.001697 -0.001345 -0.000160
21.02123 16.00327 7.77396 -0.000951 0.001230 -0.000780
19.72393 8.31181 5.31845 -0.002312 0.000280 0.000945
20.55330 8.00556 7.59186 0.000288 0.001502 -0.001492
16.17830 5.74562 6.20677 0.006053 0.005180 -0.001156
17.18623 7.24237 4.52020 0.004176 -0.002053 0.005000
16.16186 8.29062 8.73273 -0.009881 -0.002669 -0.003615
16.76196 5.91415 8.81504 0.001905 -0.004829 -0.007510
18.53119 8.65074 10.16760 -0.008772 -0.028489 -0.012014
19.14511 7.09596 10.14030 -0.025670 0.019514 -0.008408
19.22005 5.35243 4.49057 0.005705 0.001324 -0.012906
18.76801 4.37575 5.77247 -0.000677 -0.013543 0.001689
-----------------------------------------------------------------------------------
total drift: -0.017506 -0.013147 0.022620
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5106309285 eV
energy without entropy= -383.5604715004 energy(sigma->0) = -383.52724445
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.492 0.013 2.176
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 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.948
9 0.677 0.961 0.266 1.904
10 0.678 0.984 0.238 1.901
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 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.978 0.005 4.216
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.975 2.196 0.006 3.177
29 0.961 2.239 0.014 3.214
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 0.154
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 0.155 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 0.151 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 0.165
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 91.90
total amount of memory used by VASP MPI-rank0 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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): 730.429
User time (sec): 657.852
System time (sec): 72.578
Elapsed time (sec): 732.962
Maximum memory used (kb): 1304956.
Average memory used (kb): N/A
Minor page faults: 399752
Major page faults: 0
Voluntary context switches: 13283