iterations/neb0_image02_iter31_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 04:38:37
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 1.66 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 0.350 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 1.66 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 1.71 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 1.66
19 0.183 0.563 0.134- 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 1.66
22 0.635 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.765 0.473- 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- 49 1.02 48 1.02 11 1.73
27 0.462 0.556 0.351- 50 1.02 51 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 0.662- 69 1.03 70 1.03 16 1.71
30 0.616 0.256 0.343- 72 1.01 71 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 0.375 0.327- 2 1.10
35 0.289 0.379 0.234- 2 1.10
36 0.230 0.382 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 0.188- 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 0.619 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.570 0.577- 5 1.10
56 0.537 0.542 0.473- 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 0.414 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.433 0.678- 29 1.03
70 0.638 0.355 0.676- 29 1.03
71 0.641 0.268 0.299- 30 1.02
72 0.625 0.219 0.384- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.205126350 0.528771330 0.309796010
0.257039120 0.398507730 0.261146330
0.126832610 0.457485730 0.211139870
0.655148060 0.637206740 0.502778670
0.558581300 0.579410190 0.504394710
0.605139000 0.774281840 0.502748910
0.258999620 0.491683960 0.268008750
0.158379860 0.537199290 0.228902620
0.350499720 0.540975320 0.344174100
0.439663150 0.476366280 0.344684050
0.364928550 0.423841010 0.468631960
0.615652680 0.573282240 0.455115280
0.652714770 0.723833810 0.457975510
0.645982010 0.420713340 0.451415540
0.581095490 0.319314780 0.380888100
0.576005250 0.365116120 0.575888300
0.271622940 0.524629250 0.170130570
0.299077970 0.511988310 0.338959600
0.182794760 0.562910720 0.134460280
0.123055450 0.598331970 0.256004710
0.613106310 0.581623990 0.345446070
0.635434520 0.498607630 0.479209360
0.648406540 0.712998610 0.347458500
0.700296800 0.765255720 0.473411970
0.385292410 0.478087980 0.385819000
0.335708200 0.461540620 0.554010340
0.461650130 0.556097480 0.350743120
0.600646500 0.368440390 0.469392970
0.610963060 0.383878040 0.662207340
0.615995450 0.256355210 0.343341140
0.193489270 0.500175860 0.368277250
0.212971770 0.579624190 0.333893430
0.246139890 0.544934870 0.139391870
0.251858810 0.375438880 0.326936270
0.288756650 0.379495870 0.234368670
0.230262630 0.381528040 0.216358010
0.100339890 0.463731170 0.161028480
0.111258290 0.439754180 0.273288890
0.149228120 0.417665440 0.187522460
0.164320510 0.586157040 0.091417430
0.094673610 0.585912510 0.281984540
0.366937210 0.561011320 0.254309630
0.349368130 0.599820000 0.405240880
0.463655560 0.423921970 0.397294840
0.441747300 0.458970900 0.247929910
0.333478990 0.374699430 0.428205740
0.404396670 0.389557180 0.507778250
0.304079320 0.477990500 0.542829950
0.351634930 0.492068060 0.597876240
0.484571980 0.570989480 0.304933280
0.467326710 0.578362450 0.410743200
0.651024630 0.638654970 0.575854150
0.689234300 0.618507840 0.490254840
0.625576580 0.623852920 0.323478170
0.558624040 0.569610780 0.576580120
0.536648990 0.542307530 0.472580320
0.544083850 0.629273640 0.493259600
0.604401990 0.824687370 0.473289410
0.607192950 0.779846280 0.575682820
0.573068330 0.750138510 0.487575690
0.656490260 0.750353170 0.309506690
0.700674800 0.800226790 0.518221230
0.657462100 0.415620680 0.354560350
0.685168110 0.400324520 0.506218940
0.539283220 0.287451800 0.413818510
0.572900620 0.362226710 0.301314670
0.538673090 0.414338880 0.582327630
0.558816510 0.295557040 0.587682670
0.617654120 0.432756220 0.677873450
0.638322100 0.354682630 0.676181490
0.640576210 0.267589410 0.299189850
0.625466280 0.218750280 0.384464600
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)
0.20512635 0.52877133 0.30979601
0.25703912 0.39850773 0.26114633
0.12683261 0.45748573 0.21113987
0.65514806 0.63720674 0.50277867
0.55858130 0.57941019 0.50439471
0.60513900 0.77428184 0.50274891
0.25899962 0.49168396 0.26800875
0.15837986 0.53719929 0.22890262
0.35049972 0.54097532 0.34417410
0.43966315 0.47636628 0.34468405
0.36492855 0.42384101 0.46863196
0.61565268 0.57328224 0.45511528
0.65271477 0.72383381 0.45797551
0.64598201 0.42071334 0.45141554
0.58109549 0.31931478 0.38088810
0.57600525 0.36511612 0.57588830
0.27162294 0.52462925 0.17013057
0.29907797 0.51198831 0.33895960
0.18279476 0.56291072 0.13446028
0.12305545 0.59833197 0.25600471
0.61310631 0.58162399 0.34544607
0.63543452 0.49860763 0.47920936
0.64840654 0.71299861 0.34745850
0.70029680 0.76525572 0.47341197
0.38529241 0.47808798 0.38581900
0.33570820 0.46154062 0.55401034
0.46165013 0.55609748 0.35074312
0.60064650 0.36844039 0.46939297
0.61096306 0.38387804 0.66220734
0.61599545 0.25635521 0.34334114
0.19348927 0.50017586 0.36827725
0.21297177 0.57962419 0.33389343
0.24613989 0.54493487 0.13939187
0.25185881 0.37543888 0.32693627
0.28875665 0.37949587 0.23436867
0.23026263 0.38152804 0.21635801
0.10033989 0.46373117 0.16102848
0.11125829 0.43975418 0.27328889
0.14922812 0.41766544 0.18752246
0.16432051 0.58615704 0.09141743
0.09467361 0.58591251 0.28198454
0.36693721 0.56101132 0.25430963
0.34936813 0.59982000 0.40524088
0.46365556 0.42392197 0.39729484
0.44174730 0.45897090 0.24792991
0.33347899 0.37469943 0.42820574
0.40439667 0.38955718 0.50777825
0.30407932 0.47799050 0.54282995
0.35163493 0.49206806 0.59787624
0.48457198 0.57098948 0.30493328
0.46732671 0.57836245 0.41074320
0.65102463 0.63865497 0.57585415
0.68923430 0.61850784 0.49025484
0.62557658 0.62385292 0.32347817
0.55862404 0.56961078 0.57658012
0.53664899 0.54230753 0.47258032
0.54408385 0.62927364 0.49325960
0.60440199 0.82468737 0.47328941
0.60719295 0.77984628 0.57568282
0.57306833 0.75013851 0.48757569
0.65649026 0.75035317 0.30950669
0.70067480 0.80022679 0.51822123
0.65746210 0.41562068 0.35456035
0.68516811 0.40032452 0.50621894
0.53928322 0.28745180 0.41381851
0.57290062 0.36222671 0.30131467
0.53867309 0.41433888 0.58232763
0.55881651 0.29555704 0.58768267
0.61765412 0.43275622 0.67787345
0.63832210 0.35468263 0.67618149
0.64057621 0.26758941 0.29918985
0.62546628 0.21875028 0.38446460
position of ions in cartesian coordinates (Angst):
6.15379050 10.57542660 4.64694015
7.71117360 7.97015460 3.91719495
3.80497830 9.14971460 3.16709805
19.65444180 12.74413480 7.54168005
16.75743900 11.58820380 7.56592065
18.15417000 15.48563680 7.54123365
7.76998860 9.83367920 4.02013125
4.75139580 10.74398580 3.43353930
10.51499160 10.81950640 5.16261150
13.18989450 9.52732560 5.17026075
10.94785650 8.47682020 7.02947940
18.46958040 11.46564480 6.82672920
19.58144310 14.47667620 6.86963265
19.37946030 8.41426680 6.77123310
17.43286470 6.38629560 5.71332150
17.28015750 7.30232240 8.63832450
8.14868820 10.49258500 2.55195855
8.97233910 10.23976620 5.08439400
5.48384280 11.25821440 2.01690420
3.69166350 11.96663940 3.84007065
18.39318930 11.63247980 5.18169105
19.06303560 9.97215260 7.18814040
19.45219620 14.25997220 5.21187750
21.00890400 15.30511440 7.10117955
11.55877230 9.56175960 5.78728500
10.07124600 9.23081240 8.31015510
13.84950390 11.12194960 5.26114680
18.01939500 7.36880780 7.04089455
18.32889180 7.67756080 9.93311010
18.47986350 5.12710420 5.15011710
5.80467810 10.00351720 5.52415875
6.38915310 11.59248380 5.00840145
7.38419670 10.89869740 2.09087805
7.55576430 7.50877760 4.90404405
8.66269950 7.58991740 3.51553005
6.90787890 7.63056080 3.24537015
3.01019670 9.27462340 2.41542720
3.33774870 8.79508360 4.09933335
4.47684360 8.35330880 2.81283690
4.92961530 11.72314080 1.37126145
2.84020830 11.71825020 4.22976810
11.00811630 11.22022640 3.81464445
10.48104390 11.99640000 6.07861320
13.90966680 8.47843940 5.95942260
13.25241900 9.17941800 3.71894865
10.00436970 7.49398860 6.42308610
12.13190010 7.79114360 7.61667375
9.12237960 9.55981000 8.14244925
10.54904790 9.84136120 8.96814360
14.53715940 11.41978960 4.57399920
14.01980130 11.56724900 6.16114800
19.53073890 12.77309940 8.63781225
20.67702900 12.37015680 7.35382260
18.76729740 12.47705840 4.85217255
16.75872120 11.39221560 8.64870180
16.09946970 10.84615060 7.08870480
16.32251550 12.58547280 7.39889400
18.13205970 16.49374740 7.09934115
18.21578850 15.59692560 8.63524230
17.19204990 15.00277020 7.31363535
19.69470780 15.00706340 4.64260035
21.02024400 16.00453580 7.77331845
19.72386300 8.31241360 5.31840525
20.55504330 8.00649040 7.59328410
16.17849660 5.74903600 6.20727765
17.18701860 7.24453420 4.51972005
16.16019270 8.28677760 8.73491445
16.76449530 5.91114080 8.81524005
18.52962360 8.65512440 10.16810175
19.14966300 7.09365260 10.14272235
19.21728630 5.35178820 4.48784775
18.76398840 4.37500560 5.76696900
--------------------------------------------------------------------------------------------------------
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 563022. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. 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 2396
Maximum index for augmentation-charges 1427 (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) : 0.1447708E+04 (-0.4419159E+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 = 13990.64919587
-Hartree energ DENC = -19509.53835911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75672504
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00829268
eigenvalues EBANDS = -1103.01786742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.70793924 eV
energy without entropy = 1447.69964657 energy(sigma->0) = 1447.70517502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223401E+04 (-0.1146740E+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 = 13990.64919587
-Hartree energ DENC = -19509.53835911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75672504
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05613051
eigenvalues EBANDS = -2326.46674625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.30689824 eV
energy without entropy = 224.25076774 energy(sigma->0) = 224.28818807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871498E+03 (-0.5840127E+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 = 13990.64919587
-Hartree energ DENC = -19509.53835911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75672504
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03539537
eigenvalues EBANDS = -2913.59585761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.84294826 eV
energy without entropy = -362.87834363 energy(sigma->0) = -362.85474671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7057607E+02 (-0.7033828E+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 = 13990.64919587
-Hartree energ DENC = -19509.53835911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75672504
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03913346
eigenvalues EBANDS = -2984.17566198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.41901453 eV
energy without entropy = -433.45814799 energy(sigma->0) = -433.43205902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1584009E+01 (-0.1581415E+01)
number of electron 184.0000046 magnetization
augmentation part 8.2834385 magnetization
Broyden mixing:
rms(total) = 0.42600E+01 rms(broyden)= 0.42575E+01
rms(prec ) = 0.44200E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -19509.53835911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75672504
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03934798
eigenvalues EBANDS = -2985.75988521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.00302325 eV
energy without entropy = -435.04237123 energy(sigma->0) = -435.01613924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4592649E+02 (-0.1479629E+02)
number of electron 184.0000041 magnetization
augmentation part 6.3895110 magnetization
Broyden mixing:
rms(total) = 0.20785E+01 rms(broyden)= 0.20777E+01
rms(prec ) = 0.21169E+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 = 13990.64919587
-Hartree energ DENC = -19938.17574327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05383051
PAW double counting = 10122.90093876 -9977.40741614
entropy T*S EENTRO = 0.04819837
eigenvalues EBANDS = -2531.38723961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.07652992 eV
energy without entropy = -389.12472829 energy(sigma->0) = -389.09259604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3465369E+01 (-0.1340267E+01)
number of electron 184.0000041 magnetization
augmentation part 6.0989294 magnetization
Broyden mixing:
rms(total) = 0.10396E+01 rms(broyden)= 0.10393E+01
rms(prec ) = 0.10647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
1.2893 1.2893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20080.88026964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.25644045
PAW double counting = 15013.75965594 -14868.98542214
entropy T*S EENTRO = 0.02781646
eigenvalues EBANDS = -2392.68028315
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61116062 eV
energy without entropy = -385.63897707 energy(sigma->0) = -385.62043277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1475991E+01 (-0.2056879E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1946808 magnetization
Broyden mixing:
rms(total) = 0.43033E+00 rms(broyden)= 0.43025E+00
rms(prec ) = 0.44977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
2.2765 1.0756 1.0756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20154.36789981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.25877532
PAW double counting = 17242.22288466 -17097.65961256
entropy T*S EENTRO = 0.04118543
eigenvalues EBANDS = -2321.52140448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13516997 eV
energy without entropy = -384.17635540 energy(sigma->0) = -384.14889845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5397505E+00 (-0.1601396E+00)
number of electron 184.0000041 magnetization
augmentation part 6.1657703 magnetization
Broyden mixing:
rms(total) = 0.13747E+00 rms(broyden)= 0.13730E+00
rms(prec ) = 0.15647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3088
2.2878 1.0950 0.9261 0.9261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20237.17673340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.45611319
PAW double counting = 18926.42916713 -18782.17413430
entropy T*S EENTRO = 0.02635099
eigenvalues EBANDS = -2242.04708454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59541947 eV
energy without entropy = -383.62177045 energy(sigma->0) = -383.60420313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5851626E-01 (-0.4294780E-01)
number of electron 184.0000040 magnetization
augmentation part 6.1583777 magnetization
Broyden mixing:
rms(total) = 0.10084E+00 rms(broyden)= 0.10067E+00
rms(prec ) = 0.11751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1965
2.3086 1.1122 1.0086 0.7767 0.7767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20253.20230495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85889643
PAW double counting = 18979.59388995 -18835.30668896
entropy T*S EENTRO = 0.02835523
eigenvalues EBANDS = -2226.39995237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53690321 eV
energy without entropy = -383.56525844 energy(sigma->0) = -383.54635495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3673854E-01 (-0.1237423E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1541571 magnetization
Broyden mixing:
rms(total) = 0.82245E-01 rms(broyden)= 0.82132E-01
rms(prec ) = 0.99223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2006
2.2448 1.3502 1.1171 1.1171 0.9084 0.4659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20262.80255149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.07831863
PAW double counting = 19005.89303426 -18861.58087158
entropy T*S EENTRO = 0.04076986
eigenvalues EBANDS = -2217.01976581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50016467 eV
energy without entropy = -383.54093452 energy(sigma->0) = -383.51375462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1443697E-01 (-0.1586896E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1564884 magnetization
Broyden mixing:
rms(total) = 0.91473E-01 rms(broyden)= 0.91241E-01
rms(prec ) = 0.10440E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1452
1.9925 1.9925 1.0641 1.0641 0.7585 0.7585 0.3862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20278.94359179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.33067420
PAW double counting = 18989.49620282 -18845.12333776
entropy T*S EENTRO = 0.04151152
eigenvalues EBANDS = -2201.17808815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48572769 eV
energy without entropy = -383.52723921 energy(sigma->0) = -383.49956487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1698176E-01 (-0.1728875E-01)
number of electron 184.0000040 magnetization
augmentation part 6.1524205 magnetization
Broyden mixing:
rms(total) = 0.69379E-01 rms(broyden)= 0.69093E-01
rms(prec ) = 0.82094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1169
2.1401 2.1401 1.0691 1.0691 0.8363 0.8363 0.4222 0.4222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20288.08112471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49601420
PAW double counting = 18979.37452025 -18834.98048404
entropy T*S EENTRO = 0.04385500
eigenvalues EBANDS = -2192.21242809
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46874593 eV
energy without entropy = -383.51260093 energy(sigma->0) = -383.48336426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1341772E-01 (-0.6151893E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1507751 magnetization
Broyden mixing:
rms(total) = 0.37951E-01 rms(broyden)= 0.37810E-01
rms(prec ) = 0.48538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
2.5847 2.5847 1.0904 1.0904 0.9470 0.9470 0.8280 0.4186 0.4186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20298.95764511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67684880
PAW double counting = 18972.82357365 -18828.40621332
entropy T*S EENTRO = 0.04179728
eigenvalues EBANDS = -2181.52459097
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45532821 eV
energy without entropy = -383.49712549 energy(sigma->0) = -383.46926063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1405117E-02 (-0.2543422E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1481603 magnetization
Broyden mixing:
rms(total) = 0.40102E-01 rms(broyden)= 0.39957E-01
rms(prec ) = 0.47241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1964
2.8794 2.6169 1.1290 1.1290 1.0406 0.9048 0.9048 0.4586 0.4586 0.4419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20316.76070176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93370773
PAW double counting = 18950.80620522 -18806.35334118
entropy T*S EENTRO = 0.04158224
eigenvalues EBANDS = -2164.01227681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45392309 eV
energy without entropy = -383.49550533 energy(sigma->0) = -383.46778384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2320300E-02 (-0.1895370E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1484181 magnetization
Broyden mixing:
rms(total) = 0.25941E-01 rms(broyden)= 0.25865E-01
rms(prec ) = 0.31158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1970
3.2831 2.5259 0.9581 0.9581 1.1268 1.1268 1.0734 0.6546 0.5174 0.5174
0.4253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20323.17327308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00748311
PAW double counting = 18940.48148188 -18796.02087979
entropy T*S EENTRO = 0.04161558
eigenvalues EBANDS = -2157.68357255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45624339 eV
energy without entropy = -383.49785897 energy(sigma->0) = -383.47011525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.6955596E-02 (-0.2793287E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1470577 magnetization
Broyden mixing:
rms(total) = 0.16860E-01 rms(broyden)= 0.16842E-01
rms(prec ) = 0.21153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
3.7876 2.4754 1.4297 1.1555 1.1555 0.9886 0.9886 0.8799 0.8799 0.4764
0.4764 0.4155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20330.16811699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07047135
PAW double counting = 18927.03778153 -18782.57187649
entropy T*S EENTRO = 0.04154825
eigenvalues EBANDS = -2150.76390811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46319899 eV
energy without entropy = -383.50474724 energy(sigma->0) = -383.47704840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1064236E-01 (-0.3188262E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1463524 magnetization
Broyden mixing:
rms(total) = 0.91018E-02 rms(broyden)= 0.90239E-02
rms(prec ) = 0.11906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
4.4044 2.4606 2.1655 1.2435 1.0453 1.0453 0.9897 0.9897 0.8911 0.8911
0.4756 0.4756 0.4146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20337.72699299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12354263
PAW double counting = 18916.77265976 -18772.30502262
entropy T*S EENTRO = 0.04172692
eigenvalues EBANDS = -2143.27065651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47384134 eV
energy without entropy = -383.51556826 energy(sigma->0) = -383.48775032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1183458E-01 (-0.1910978E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1467924 magnetization
Broyden mixing:
rms(total) = 0.55202E-02 rms(broyden)= 0.55087E-02
rms(prec ) = 0.69424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4148
5.2430 2.6594 2.4134 1.3341 1.0179 1.0179 1.1080 1.1080 0.9085 0.9085
0.7228 0.4755 0.4755 0.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20343.43371822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13912760
PAW double counting = 18911.19796448 -18766.72907408
entropy T*S EENTRO = 0.04191664
eigenvalues EBANDS = -2137.59279380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48567592 eV
energy without entropy = -383.52759256 energy(sigma->0) = -383.49964813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6312176E-02 (-0.7459775E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1468262 magnetization
Broyden mixing:
rms(total) = 0.56534E-02 rms(broyden)= 0.56471E-02
rms(prec ) = 0.65020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4319
5.7807 2.7029 2.5343 1.2107 1.0820 1.0820 1.1229 1.1229 0.9188 0.9188
0.8182 0.8182 0.4754 0.4754 0.4147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20345.78933870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14363215
PAW double counting = 18912.39803695 -18767.92883269
entropy T*S EENTRO = 0.04209190
eigenvalues EBANDS = -2135.24847918
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49198809 eV
energy without entropy = -383.53408000 energy(sigma->0) = -383.50601873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3548912E-02 (-0.1554637E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1465046 magnetization
Broyden mixing:
rms(total) = 0.57379E-02 rms(broyden)= 0.57352E-02
rms(prec ) = 0.64532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5134
6.4223 3.0651 2.4492 1.5915 1.5915 1.2813 0.9907 0.9907 0.9627 0.9627
0.9006 0.9006 0.7405 0.4752 0.4752 0.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20346.70231698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14489766
PAW double counting = 18916.79151117 -18772.32227970
entropy T*S EENTRO = 0.04209688
eigenvalues EBANDS = -2134.34034749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49553700 eV
energy without entropy = -383.53763388 energy(sigma->0) = -383.50956930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5759867E-02 (-0.3612888E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1464848 magnetization
Broyden mixing:
rms(total) = 0.24957E-02 rms(broyden)= 0.24913E-02
rms(prec ) = 0.29186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5609
7.1297 3.3970 2.3694 2.3694 1.1452 1.1452 1.0799 1.0799 0.9699 0.9699
0.8955 0.8955 0.9103 0.8125 0.4753 0.4753 0.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20347.49118584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13557805
PAW double counting = 18923.88527391 -18779.41502096
entropy T*S EENTRO = 0.04213509
eigenvalues EBANDS = -2133.54897858
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50129687 eV
energy without entropy = -383.54343196 energy(sigma->0) = -383.51534190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2033981E-02 (-0.1202643E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1463886 magnetization
Broyden mixing:
rms(total) = 0.17543E-02 rms(broyden)= 0.17421E-02
rms(prec ) = 0.19933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5601
7.2892 3.4292 2.2612 2.2612 1.4169 1.4169 1.0142 1.0142 1.1469 1.1469
0.9079 0.9079 0.8694 0.8694 0.7656 0.4753 0.4753 0.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20347.81121681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13298813
PAW double counting = 18924.70968845 -18780.23906275
entropy T*S EENTRO = 0.04222514
eigenvalues EBANDS = -2133.22885447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50333085 eV
energy without entropy = -383.54555600 energy(sigma->0) = -383.51740590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1033466E-02 (-0.5861800E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1463005 magnetization
Broyden mixing:
rms(total) = 0.18284E-02 rms(broyden)= 0.18248E-02
rms(prec ) = 0.20618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5639
7.5403 3.6838 2.1867 2.1867 1.4823 1.4823 1.1573 1.1573 1.0083 1.0083
0.8893 0.8893 1.0716 0.8943 0.8943 0.8166 0.4753 0.4753 0.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20347.86481830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13071240
PAW double counting = 18922.44631392 -18777.97575882
entropy T*S EENTRO = 0.04235918
eigenvalues EBANDS = -2133.17407416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50436432 eV
energy without entropy = -383.54672350 energy(sigma->0) = -383.51848405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7601423E-03 (-0.1941434E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1463310 magnetization
Broyden mixing:
rms(total) = 0.94077E-03 rms(broyden)= 0.94026E-03
rms(prec ) = 0.11042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6391
8.0144 4.2350 2.5653 2.5653 1.5361 1.5361 1.0889 1.0889 1.0839 1.0839
0.8985 0.8985 1.0820 1.0820 0.9883 0.8350 0.8350 0.4753 0.4753 0.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20347.95333445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12980482
PAW double counting = 18923.15068810 -18778.68018574
entropy T*S EENTRO = 0.04243775
eigenvalues EBANDS = -2133.08543641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50512446 eV
energy without entropy = -383.54756222 energy(sigma->0) = -383.51927038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8155352E-03 (-0.5720847E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1464144 magnetization
Broyden mixing:
rms(total) = 0.80565E-03 rms(broyden)= 0.80183E-03
rms(prec ) = 0.91592E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6170
8.0797 4.4764 2.5685 2.5685 2.0208 1.0432 1.0432 1.2203 1.2203 1.0534
1.0534 1.0554 1.0554 0.8922 0.8922 0.8272 0.8272 0.4753 0.4753 0.4149
0.6941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20348.01659002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12821710
PAW double counting = 18923.05281451 -18778.58219597
entropy T*S EENTRO = 0.04262474
eigenvalues EBANDS = -2133.02171183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50594000 eV
energy without entropy = -383.54856474 energy(sigma->0) = -383.52014824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1404714E-03 (-0.9258240E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1463663 magnetization
Broyden mixing:
rms(total) = 0.51334E-03 rms(broyden)= 0.51253E-03
rms(prec ) = 0.60647E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5759
8.1323 4.4729 2.6108 2.6108 1.9941 0.9676 0.9676 1.0996 1.0996 1.1169
1.1169 1.0484 1.0484 0.4753 0.4753 0.4149 0.8295 0.8295 0.8680 0.8680
0.8119 0.8119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20348.03071809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12845282
PAW double counting = 18922.90990831 -18778.43947492
entropy T*S EENTRO = 0.04272116
eigenvalues EBANDS = -2133.00787121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50608047 eV
energy without entropy = -383.54880163 energy(sigma->0) = -383.52032085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5200895E-04 (-0.2320688E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1463503 magnetization
Broyden mixing:
rms(total) = 0.42764E-03 rms(broyden)= 0.42733E-03
rms(prec ) = 0.52341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5910
8.1654 4.6834 2.6986 2.6986 1.9457 1.2447 1.2447 0.9952 0.9952 0.9915
0.9915 1.1522 1.1522 0.4753 0.4753 0.4149 0.8973 0.8973 1.0057 1.0057
0.9407 0.8210 0.7021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20348.03554027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12839334
PAW double counting = 18922.80271820 -18778.33227425
entropy T*S EENTRO = 0.04276734
eigenvalues EBANDS = -2133.00309829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50613248 eV
energy without entropy = -383.54889981 energy(sigma->0) = -383.52038826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1101153E-03 (-0.3528679E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1463358 magnetization
Broyden mixing:
rms(total) = 0.40208E-03 rms(broyden)= 0.40134E-03
rms(prec ) = 0.50103E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6087
8.2055 4.5902 2.8450 2.8450 2.1838 1.6595 1.6595 1.1030 1.1030 1.0317
1.0317 1.1306 1.0776 1.0776 0.8882 0.8882 0.8401 0.8401 0.7742 0.4753
0.4753 0.4149 0.7344 0.7344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20348.04002756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12825942
PAW double counting = 18922.65503718 -18778.18463882
entropy T*S EENTRO = 0.04290912
eigenvalues EBANDS = -2132.99868339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50624259 eV
energy without entropy = -383.54915171 energy(sigma->0) = -383.52054563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5166838E-04 (-0.4461231E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1463197 magnetization
Broyden mixing:
rms(total) = 0.45094E-03 rms(broyden)= 0.45038E-03
rms(prec ) = 0.55045E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5484
8.2027 4.6011 2.8335 2.8335 2.1456 1.6507 1.6507 1.0996 1.0996 1.0311
1.0311 1.1158 1.0827 1.0827 0.8887 0.8887 0.8408 0.8408 0.7758 0.4753
0.4753 0.4149 0.7440 0.7440 0.1610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20348.04623043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12827381
PAW double counting = 18922.62771186 -18778.15732857
entropy T*S EENTRO = 0.04304081
eigenvalues EBANDS = -2132.99266320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50629426 eV
energy without entropy = -383.54933507 energy(sigma->0) = -383.52064120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) : 0.1793596E-05 (-0.1905198E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1463197 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.64919587
-Hartree energ DENC = -20348.04597512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12827776
PAW double counting = 18922.61996518 -18778.14958049
entropy T*S EENTRO = 0.04303152
eigenvalues EBANDS = -2132.99291277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50629247 eV
energy without entropy = -383.54932398 energy(sigma->0) = -383.52063631
--------------------------------------------------------------------------------------------------------
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 -57.5839 2 -57.4169 3 -57.9646 4 -57.6593 5 -57.5709
6 -58.0296 7 -93.0639 8 -93.5210 9 -93.0243 10 -92.7579
11 -92.7449 12 -93.1848 13 -93.5827 14 -93.1517 15 -92.8079
16 -92.8452 17 -79.3668 18 -79.6909 19 -80.4257 20 -80.2448
21 -79.5035 22 -79.8318 23 -80.5004 24 -80.3077 25 -71.9377
26 -72.1911 27 -72.2152 28 -71.9374 29 -72.3759 30 -72.2689
31 -41.6993 32 -41.6057 33 -43.4062 34 -41.2113 35 -41.1683
36 -41.2730 37 -41.7610 38 -41.7959 39 -41.7316 40 -44.7567
41 -44.6907 42 -39.7253 43 -39.7063 44 -39.6653 45 -39.7370
46 -39.6918 47 -39.7824 48 -42.8828 49 -42.9150 50 -42.8940
51 -42.9247 52 -41.7803 53 -41.6887 54 -43.5374 55 -41.3833
56 -41.3159 57 -41.4627 58 -41.8239 59 -41.8552 60 -41.8033
61 -44.8269 62 -44.7375 63 -39.9174 64 -39.8710 65 -39.8267
66 -39.8131 67 -39.7624 68 -39.8224 69 -43.0079 70 -42.9805
71 -42.9984 72 -43.0495
E-fermi : -5.1508 XC(G=0): -1.0511 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0659 2.00000
2 -25.0038 2.00000
3 -24.5190 2.00000
4 -24.4499 2.00000
5 -24.1670 2.00000
6 -24.0476 2.00000
7 -23.6581 2.00000
8 -23.5172 2.00000
9 -20.5613 2.00000
10 -20.4730 2.00000
11 -20.3858 2.00000
12 -20.2872 2.00000
13 -19.5652 2.00000
14 -19.4967 2.00000
15 -17.3034 2.00000
16 -17.2251 2.00000
17 -16.8093 2.00000
18 -16.6963 2.00000
19 -16.4040 2.00000
20 -16.2707 2.00000
21 -13.7225 2.00000
22 -13.5858 2.00000
23 -13.3815 2.00000
24 -13.2121 2.00000
25 -12.8007 2.00000
26 -12.7722 2.00000
27 -12.5658 2.00000
28 -12.5075 2.00000
29 -12.2676 2.00000
30 -12.1185 2.00000
31 -11.7254 2.00000
32 -11.6008 2.00000
33 -11.4315 2.00000
34 -11.3952 2.00000
35 -11.3262 2.00000
36 -11.2792 2.00000
37 -10.5947 2.00000
38 -10.4929 2.00000
39 -10.2558 2.00000
40 -10.1685 2.00000
41 -10.0160 2.00000
42 -9.9207 2.00000
43 -9.8603 2.00000
44 -9.7802 2.00000
45 -9.6693 2.00000
46 -9.6346 2.00000
47 -9.5465 2.00000
48 -9.4810 2.00000
49 -9.4434 2.00000
50 -9.3738 2.00000
51 -9.2917 2.00000
52 -9.2016 2.00000
53 -9.1466 2.00000
54 -9.1041 2.00000
55 -9.0711 2.00000
56 -8.9258 2.00000
57 -8.8129 2.00000
58 -8.7084 2.00000
59 -8.6637 2.00000
60 -8.6214 2.00000
61 -8.4637 2.00000
62 -8.4286 2.00000
63 -8.2407 2.00000
64 -8.1699 2.00000
65 -8.1200 2.00000
66 -8.0627 2.00000
67 -7.9419 2.00000
68 -7.9139 2.00000
69 -7.8628 2.00000
70 -7.7882 2.00000
71 -7.5411 2.00000
72 -7.4475 2.00000
73 -7.4367 2.00000
74 -7.3412 2.00000
75 -7.2041 2.00000
76 -7.0985 2.00000
77 -7.0475 2.00000
78 -7.0318 2.00000
79 -6.8825 2.00000
80 -6.8317 2.00000
81 -6.7768 2.00000
82 -6.7186 2.00000
83 -6.7159 2.00000
84 -6.5563 2.00000
85 -6.1150 2.00000
86 -6.0576 2.00000
87 -5.9419 2.00000
88 -5.8676 2.00000
89 -5.5306 2.02183
90 -5.3628 2.06061
91 -5.3197 2.00119
92 -5.2898 1.91636
93 -0.8393 -0.00000
94 -0.7582 -0.00000
95 -0.3968 -0.00000
96 -0.3238 -0.00000
97 -0.2008 -0.00000
98 -0.1131 -0.00000
99 -0.0549 -0.00000
100 -0.0290 -0.00000
101 0.1537 -0.00000
102 0.2297 0.00000
103 0.2816 0.00000
104 0.3505 0.00000
105 0.3772 0.00000
106 0.3948 0.00000
107 0.5026 0.00000
108 0.5122 0.00000
109 0.5528 0.00000
110 0.6065 0.00000
111 0.6395 0.00000
112 0.6507 0.00000
113 0.6547 0.00000
114 0.6971 0.00000
115 0.7380 0.00000
116 0.7525 0.00000
117 0.8043 0.00000
118 0.8116 0.00000
119 0.8231 0.00000
120 0.8370 0.00000
121 0.9001 0.00000
122 0.9033 0.00000
123 0.9209 0.00000
124 1.0369 0.00000
125 1.0420 0.00000
126 1.0506 0.00000
127 1.0829 0.00000
128 1.1053 0.00000
129 1.1272 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 17.999 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.247 -3.070 0.101 0.202 -0.036 0.015 0.031 -0.006
-3.070 1.328 -0.076 -0.159 0.035 -0.008 -0.017 0.004
0.101 -0.076 1.591 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.159 -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
0.031 -0.017 -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 5040.94139 3706.32050 5243.37456 608.85201 -452.41236 1365.90526
Hartree 7034.05205 5838.16284 7475.85128 508.95210 -379.32436 1320.22732
E(xc) -723.78135 -724.01062 -723.83025 0.27991 -0.29761 -0.09919
Local -14066.92529-11534.20778-14685.67868 -1109.33225 809.89240 -2688.07779
n-local -65.16196 -62.94875 -64.41144 -0.00250 -0.21940 -1.28344
augment 10.96618 10.22160 10.05435 -0.37050 1.47104 -0.03492
Kinetic 2745.88020 2742.20915 2720.81819 -7.88887 20.79120 3.65886
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2660393 -11.4903108 -11.0592353 0.4898864 -0.0990819 0.2960876
in kB -2.0055770 -2.0455017 -1.9687618 0.0872094 -0.0176385 0.0527094
external PRESSURE = -2.0066135 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
-----------------------------------------------------------------------------------------------
0.947E+02 -.312E+02 -.107E+03 -.935E+02 0.298E+02 0.103E+03 -.117E+01 0.136E+01 0.328E+01 0.169E-02 -.462E-03 0.964E-03
0.537E+02 0.182E+03 0.271E+02 -.534E+02 -.179E+03 -.268E+02 -.328E+00 -.301E+01 -.290E+00 0.168E-02 0.543E-03 0.950E-03
0.151E+03 0.112E+03 0.247E+02 -.149E+03 -.109E+03 -.245E+02 -.166E+01 -.259E+01 -.251E+00 0.101E-02 0.595E-04 0.266E-03
-.125E+03 -.285E+02 -.104E+03 0.123E+03 0.287E+02 0.102E+03 0.267E+01 -.203E+00 0.260E+01 -.511E-03 0.119E-02 -.708E-03
0.831E+02 -.548E+02 -.888E+02 -.802E+02 0.542E+02 0.876E+02 -.283E+01 0.555E+00 0.126E+01 -.249E-02 0.149E-02 -.135E-02
0.551E+02 -.148E+03 -.633E+02 -.529E+02 0.146E+03 0.620E+02 -.220E+01 0.167E+01 0.125E+01 -.795E-03 0.259E-03 0.286E-03
0.799E+02 0.545E+02 -.187E+01 -.821E+02 -.563E+02 0.272E+00 0.225E+01 0.185E+01 0.165E+01 0.234E-02 -.217E-03 0.153E-02
0.113E+03 0.229E+02 -.219E+02 -.114E+03 -.258E+02 0.235E+02 0.139E+00 0.288E+01 -.162E+01 0.131E-02 -.455E-03 0.387E-03
-.292E+02 -.159E+03 0.260E+02 0.308E+02 0.162E+03 -.272E+02 -.158E+01 -.243E+01 0.120E+01 0.116E-02 -.359E-02 0.246E-02
-.564E+02 0.946E+02 0.746E+02 0.580E+02 -.956E+02 -.754E+02 -.160E+01 0.978E+00 0.864E+00 -.565E-02 -.136E-02 0.487E-03
0.114E+02 0.162E+03 -.748E+02 -.116E+02 -.164E+03 0.762E+02 0.207E+00 0.219E+01 -.137E+01 -.174E-02 0.426E-02 0.363E-03
-.278E+02 -.487E+02 -.470E+02 0.260E+02 0.515E+02 0.474E+02 0.174E+01 -.274E+01 -.415E+00 -.111E-02 0.109E-02 -.172E-02
-.386E+02 -.874E+02 -.564E+02 0.365E+02 0.870E+02 0.591E+02 0.202E+01 0.399E+00 -.264E+01 -.731E-03 0.303E-03 -.261E-03
-.204E+03 0.101E+03 0.501E+02 0.206E+03 -.103E+03 -.516E+02 -.194E+01 0.220E+01 0.147E+01 0.349E-03 0.104E-02 -.491E-02
0.572E+02 0.974E+02 0.870E+02 -.590E+02 -.978E+02 -.886E+02 0.188E+01 0.315E+00 0.154E+01 -.144E-02 -.166E-02 -.386E-02
0.810E+02 0.109E+03 -.978E+02 -.825E+02 -.109E+03 0.997E+02 0.115E+01 0.687E-01 -.224E+01 -.532E-02 -.856E-03 -.681E-02
-.909E+02 -.645E+02 0.260E+03 0.127E+03 0.616E+02 -.271E+03 -.360E+02 0.285E+01 0.104E+02 0.222E-02 -.844E-03 0.111E-02
0.693E+02 -.557E+02 -.103E+03 -.763E+02 0.527E+02 0.121E+03 0.693E+01 0.296E+01 -.176E+02 0.437E-02 -.171E-02 0.362E-02
0.600E+02 -.110E+03 0.243E+03 -.263E+02 0.101E+03 -.241E+03 -.338E+02 0.895E+01 -.156E+01 0.161E-02 -.708E-03 -.193E-03
0.229E+03 -.228E+03 -.520E+02 -.213E+03 0.261E+03 0.436E+02 -.159E+02 -.332E+02 0.849E+01 0.103E-02 -.945E-03 0.848E-03
-.236E+02 0.244E+02 0.289E+03 0.804E+01 -.531E+02 -.308E+03 0.155E+02 0.287E+02 0.185E+02 -.200E-02 0.400E-03 -.276E-02
-.198E+03 0.456E+02 -.831E+02 0.203E+03 -.438E+02 0.977E+02 -.540E+01 -.180E+01 -.146E+02 -.496E-03 0.376E-02 -.541E-02
-.810E+02 -.117E+03 0.249E+03 0.702E+02 0.840E+02 -.255E+03 0.108E+02 0.327E+02 0.556E+01 -.819E-03 -.399E-04 -.125E-02
-.305E+03 -.171E+03 -.276E+02 0.332E+03 0.157E+03 0.419E+01 -.263E+02 0.138E+02 0.235E+02 -.698E-03 0.684E-03 0.236E-03
-.142E+02 0.486E+02 -.617E+01 0.141E+02 -.501E+02 0.658E+01 0.971E-01 0.159E+01 -.417E+00 -.265E-02 -.434E-03 0.289E-02
0.925E+02 0.411E+02 -.201E+03 -.914E+02 -.564E+02 0.204E+03 -.113E+01 0.153E+02 -.321E+01 -.976E-04 -.573E-03 -.161E-02
-.497E+01 -.120E+03 0.633E+02 -.877E+01 0.120E+03 -.679E+02 0.137E+02 -.178E+00 0.472E+01 -.340E-02 -.261E-02 -.123E-03
-.324E+02 0.125E+03 0.334E+00 0.313E+02 -.126E+03 0.647E-02 0.108E+01 0.754E+00 -.236E+00 -.162E-02 -.107E-02 -.847E-02
-.640E+02 0.771E+02 -.210E+03 0.514E+02 -.823E+02 0.216E+03 0.133E+02 0.527E+01 -.532E+01 -.107E-03 0.746E-03 -.392E-02
-.689E+02 0.180E+03 0.993E+02 0.548E+02 -.182E+03 -.105E+03 0.139E+02 0.135E+01 0.605E+01 -.125E-04 -.184E-02 -.268E-02
0.431E+02 0.277E+02 -.719E+02 -.447E+02 -.304E+02 0.761E+02 0.163E+01 0.269E+01 -.421E+01 0.445E-03 -.452E-04 0.256E-03
0.821E+01 -.738E+02 -.427E+02 -.708E+01 0.786E+02 0.444E+02 -.113E+01 -.485E+01 -.178E+01 0.413E-03 -.216E-03 0.254E-03
0.445E+02 -.466E+02 0.772E+02 -.506E+02 0.500E+02 -.812E+02 0.612E+01 -.337E+01 0.394E+01 0.339E-03 -.150E-03 0.562E-04
0.257E+02 0.631E+02 -.495E+02 -.264E+02 -.654E+02 0.543E+02 0.719E+00 0.230E+01 -.481E+01 0.474E-03 0.246E-03 0.238E-03
-.372E+02 0.598E+02 0.337E+02 0.418E+02 -.617E+02 -.357E+02 -.466E+01 0.189E+01 0.197E+01 0.332E-03 0.233E-03 0.280E-03
0.486E+02 0.581E+02 0.411E+02 -.524E+02 -.598E+02 -.444E+02 0.386E+01 0.170E+01 0.327E+01 0.373E-03 0.770E-04 0.120E-03
0.710E+02 0.143E+02 0.469E+02 -.749E+02 -.137E+02 -.505E+02 0.388E+01 -.555E+00 0.367E+01 0.172E-03 0.161E-04 -.308E-04
0.558E+02 0.405E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.228E+01 0.179E+01 -.450E+01 0.189E-03 0.162E-04 0.191E-03
0.219E+01 0.677E+02 0.277E+02 0.106E+01 -.716E+02 -.294E+02 -.325E+01 0.393E+01 0.175E+01 0.335E-03 -.355E-04 0.299E-05
0.635E+02 -.605E+02 0.931E+02 -.681E+02 0.645E+02 -.988E+02 0.458E+01 -.405E+01 0.565E+01 0.222E-03 -.870E-04 -.130E-03
0.112E+03 0.423E+00 -.449E+02 -.120E+03 -.231E+01 0.483E+02 0.737E+01 0.188E+01 -.336E+01 -.685E-04 -.133E-03 0.268E-03
-.135E+02 -.343E+02 0.482E+02 0.145E+02 0.352E+02 -.511E+02 -.102E+01 -.865E+00 0.285E+01 -.244E-04 -.590E-03 0.520E-03
0.699E+01 -.625E+02 -.270E+02 -.706E+01 0.650E+02 0.289E+02 0.593E-01 -.245E+01 -.189E+01 0.988E-05 -.995E-03 0.187E-03
-.154E+02 0.411E+02 -.850E+01 0.169E+02 -.432E+02 0.101E+02 -.148E+01 0.214E+01 -.159E+01 -.125E-02 0.217E-03 -.341E-03
-.806E+01 0.226E+02 0.556E+02 0.817E+01 -.234E+02 -.586E+02 -.116E+00 0.731E+00 0.299E+01 -.663E-03 0.111E-04 0.382E-03
0.251E+02 0.597E+02 -.144E+01 -.270E+02 -.617E+02 0.195E+00 0.194E+01 0.204E+01 0.125E+01 0.325E-03 0.107E-02 0.412E-03
-.180E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.146E+01 -.123E+01 -.120E-02 0.956E-03 -.524E-03
0.853E+02 -.191E+02 -.258E+02 -.920E+02 0.213E+02 0.247E+02 0.672E+01 -.223E+01 0.114E+01 0.207E-02 -.657E-03 0.587E-04
-.192E+02 -.435E+02 -.782E+02 0.226E+02 0.477E+02 0.830E+02 -.337E+01 -.424E+01 -.473E+01 -.109E-02 -.122E-02 -.173E-02
-.438E+02 -.385E+02 0.678E+02 0.486E+02 0.407E+02 -.728E+02 -.482E+01 -.216E+01 0.493E+01 -.308E-04 -.848E-04 -.673E-03
-.317E+01 -.540E+02 -.595E+02 0.428E+01 0.572E+02 0.658E+02 -.112E+01 -.319E+01 -.631E+01 -.670E-03 -.202E-04 0.548E-03
-.199E+02 -.101E+02 -.856E+02 0.194E+02 0.102E+02 0.909E+02 0.550E+00 -.939E-01 -.523E+01 -.152E-03 0.466E-03 -.588E-04
-.931E+02 0.162E+02 -.771E+01 0.980E+02 -.180E+02 0.686E+01 -.489E+01 0.181E+01 0.849E+00 -.189E-04 0.269E-03 -.246E-03
-.359E+02 -.622E+02 0.744E+02 0.389E+02 0.690E+02 -.773E+02 -.301E+01 -.685E+01 0.290E+01 -.234E-03 0.541E-04 -.389E-03
0.155E+02 -.381E+01 -.806E+02 -.155E+02 0.283E+01 0.859E+02 0.464E-01 0.981E+00 -.528E+01 -.708E-03 0.676E-03 -.294E-03
0.442E+02 0.253E+02 0.642E+01 -.474E+02 -.289E+02 -.875E+01 0.324E+01 0.366E+01 0.234E+01 -.829E-03 0.259E-03 -.494E-03
0.415E+02 -.641E+02 -.967E+01 -.436E+02 0.689E+02 0.887E+01 0.215E+01 -.482E+01 0.798E+00 -.575E-03 0.184E-03 -.191E-03
0.113E+02 -.817E+02 0.140E+02 -.114E+02 0.866E+02 -.161E+02 0.165E+00 -.493E+01 0.214E+01 -.191E-03 0.102E-03 0.203E-04
0.447E+01 -.352E+02 -.734E+02 -.423E+01 0.357E+02 0.788E+02 -.230E+00 -.562E+00 -.532E+01 -.187E-03 0.118E-03 0.257E-03
0.623E+02 -.143E+02 -.427E+00 -.671E+02 0.120E+02 -.677E+00 0.474E+01 0.232E+01 0.110E+01 -.398E-03 -.896E-05 -.129E-04
-.354E+02 -.887E+02 0.867E+02 0.375E+02 0.949E+02 -.918E+02 -.207E+01 -.627E+01 0.505E+01 -.957E-04 0.389E-04 -.298E-03
-.370E+02 -.899E+02 -.712E+02 0.373E+02 0.959E+02 0.768E+02 -.345E+00 -.601E+01 -.568E+01 -.560E-04 0.300E-03 0.282E-03
-.458E+02 0.149E+02 0.511E+02 0.465E+02 -.151E+02 -.540E+02 -.717E+00 0.159E+00 0.298E+01 -.348E-04 -.917E-04 -.794E-03
-.707E+02 0.255E+02 -.192E+02 0.731E+02 -.263E+02 0.209E+02 -.243E+01 0.843E+00 -.170E+01 0.684E-03 0.149E-04 -.115E-02
0.379E+02 0.429E+02 -.425E+00 -.405E+02 -.442E+02 0.141E+01 0.263E+01 0.134E+01 -.981E+00 -.556E-03 -.244E-03 -.929E-03
0.759E+01 0.870E+00 0.518E+02 -.813E+01 0.912E+00 -.542E+02 0.542E+00 -.179E+01 0.249E+01 -.443E-03 -.114E-03 -.548E-03
0.386E+02 -.313E+01 -.269E+02 -.409E+02 0.512E+01 0.271E+02 0.232E+01 -.200E+01 -.196E+00 -.183E-02 0.685E-03 -.106E-02
0.191E+02 0.566E+02 -.247E+02 -.201E+02 -.594E+02 0.251E+02 0.110E+01 0.285E+01 -.384E+00 -.107E-02 -.106E-02 -.105E-02
-.277E+02 -.572E+02 -.552E+02 0.289E+02 0.636E+02 0.568E+02 -.131E+01 -.668E+01 -.169E+01 0.193E-03 0.242E-02 0.317E-03
-.746E+02 0.562E+02 -.450E+02 0.797E+02 -.599E+02 0.464E+02 -.548E+01 0.396E+01 -.149E+01 0.175E-02 -.134E-02 0.153E-03
-.699E+02 0.112E+02 0.647E+02 0.751E+02 -.964E+01 -.695E+02 -.516E+01 -.157E+01 0.479E+01 -.265E-04 -.190E-03 -.336E-03
-.347E+02 0.832E+02 -.333E+02 0.367E+02 -.888E+02 0.378E+02 -.196E+01 0.546E+01 -.438E+01 -.361E-04 -.330E-03 -.510E-03
-----------------------------------------------------------------------------------------------
0.388E+02 -.590E+02 -.326E+02 -.142E-12 0.568E-12 -.256E-12 -.388E+02 0.589E+02 0.327E+02 -.170E-01 -.273E-02 -.366E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15379 10.57543 4.64694 -0.011497 0.001298 -0.005267
7.71117 7.97015 3.91719 -0.012093 0.000738 -0.000647
3.80498 9.14971 3.16710 -0.005595 0.000560 -0.001656
19.65444 12.74413 7.54168 0.007085 -0.016822 -0.001968
16.75744 11.58820 7.56592 0.019602 -0.018821 0.012909
18.15417 15.48564 7.54123 0.004856 0.003923 -0.000973
7.76999 9.83368 4.02013 0.057526 0.012382 0.047389
4.75140 10.74399 3.43354 -0.004168 0.003028 -0.007047
10.51499 10.81951 5.16261 0.051607 -0.002034 0.001189
13.18989 9.52733 5.17026 -0.006073 0.012539 0.008240
10.94786 8.47682 7.02948 -0.000756 0.021034 -0.021840
18.46958 11.46564 6.82673 -0.022283 0.040566 -0.017691
19.58144 14.47668 6.86963 -0.022835 -0.008606 -0.023361
19.37946 8.41427 6.77123 -0.022868 -0.026788 -0.053729
17.43286 6.38630 5.71332 0.037442 -0.091629 -0.064792
17.28016 7.30232 8.63832 -0.285235 -0.130306 -0.355370
8.14869 10.49258 2.55196 -0.021133 0.003200 -0.019075
8.97234 10.23977 5.08439 -0.078478 -0.023201 -0.039672
5.48384 11.25821 2.01690 0.013604 -0.013446 0.027602
3.69166 11.96664 3.84007 0.018080 0.002193 -0.003593
18.39319 11.63248 5.18169 0.003894 0.004784 0.019269
19.06304 9.97215 7.18814 0.016063 -0.021461 0.022012
19.45220 14.25997 5.21188 -0.004123 -0.005546 0.021830
21.00890 15.30511 7.10118 0.019134 0.051094 0.035939
11.55877 9.56176 5.78728 -0.006188 0.003008 0.001251
10.07125 9.23081 8.31016 -0.039165 -0.021934 -0.030904
13.84950 11.12195 5.26115 -0.031522 -0.013746 0.059765
18.01940 7.36881 7.04089 0.042474 0.055276 0.096182
18.32889 7.67756 9.93311 0.738533 0.163884 0.472072
18.47986 5.12710 5.15012 -0.156185 0.207153 -0.059367
5.80468 10.00352 5.52416 0.004351 0.005510 -0.000860
6.38915 11.59248 5.00840 0.002367 -0.001225 -0.002737
7.38420 10.89870 2.09088 0.017763 -0.013026 0.008895
7.55576 7.50878 4.90404 -0.002786 0.002697 -0.003315
8.66270 7.58992 3.51553 0.001065 -0.004573 -0.000342
6.90788 7.63056 3.24537 0.002435 -0.004822 0.003317
3.01020 9.27462 2.41543 0.003100 0.001804 0.002866
3.33775 8.79508 4.09933 -0.002852 0.000384 -0.000094
4.47684 8.35331 2.81284 -0.001552 -0.001072 0.000684
4.92962 11.72314 1.37126 -0.021832 0.015282 -0.019987
2.84021 11.71825 4.22977 -0.013851 -0.006901 0.008043
11.00812 11.22023 3.81464 -0.003128 0.001505 0.008661
10.48104 11.99640 6.07861 -0.003666 0.001162 0.002021
13.90967 8.47844 5.95942 -0.000449 -0.000149 -0.007018
13.25242 9.17942 3.71895 -0.002078 -0.003576 -0.003134
10.00437 7.49399 6.42309 0.001431 -0.002371 0.002240
12.13190 7.79114 7.61667 0.007477 -0.002987 0.006103
9.12238 9.55981 8.14245 0.022215 -0.010467 0.001865
10.54905 9.84136 8.96814 0.012858 0.024924 0.023441
14.53716 11.41979 4.57400 0.034730 0.011650 -0.026118
14.01980 11.56725 6.16115 -0.006823 -0.017171 -0.049163
19.53074 12.77310 8.63781 0.006890 0.006125 0.007150
20.67703 12.37016 7.35382 -0.002604 0.007217 -0.000002
18.76730 12.47706 4.85217 -0.008556 -0.008977 0.007094
16.75872 11.39222 8.64870 0.005482 0.004129 0.000527
16.09947 10.84615 7.08870 -0.002320 -0.004700 0.007984
16.32252 12.58547 7.39889 -0.005438 0.009609 -0.001365
18.13206 16.49375 7.09934 -0.001540 0.002922 0.000079
18.21579 15.59693 8.63524 0.001635 0.002070 0.000264
17.19205 15.00277 7.31364 -0.003820 -0.000110 0.000073
19.69471 15.00706 4.64260 0.003958 0.007952 -0.007932
21.02024 16.00454 7.77332 0.000795 -0.030477 -0.032737
19.72386 8.31241 5.31841 0.004836 0.004010 0.025498
20.55504 8.00649 7.59328 0.002345 0.003827 0.008399
16.17850 5.74904 6.20728 -0.000785 0.005834 0.002728
17.18702 7.24453 4.51972 0.006957 -0.003222 0.011153
16.16019 8.28678 8.73491 0.017898 -0.011955 0.007212
16.76450 5.91114 8.81524 0.025190 0.031520 0.006544
18.52962 8.65512 10.16810 -0.098506 -0.316498 -0.083838
19.14966 7.09365 10.14272 -0.389829 0.243127 -0.103311
19.21729 5.35179 4.48785 0.033503 -0.001997 -0.027066
18.76399 4.37501 5.76697 0.053436 -0.139301 0.097482
-----------------------------------------------------------------------------------
total drift: -0.015416 -0.020661 0.028793
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5062924672 eV
energy without entropy= -383.5493239824 energy(sigma->0) = -383.52063631
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.332 1.958
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.904
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.678 0.980 0.235 1.894
16 0.680 0.984 0.240 1.903
17 1.244 2.949 0.010 4.203
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.173
26 0.964 2.234 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.974 2.196 0.006 3.176
29 0.962 2.233 0.014 3.209
30 0.964 2.235 0.014 3.213
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 0.165
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 0.152
69 0.159 0.004 0.000 0.163
70 0.158 0.004 0.000 0.162
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.167
--------------------------------------------------
tot 33.10 55.77 3.03 91.89
total amount of memory used by VASP MPI-rank0 563022. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7990. 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): 714.153
User time (sec): 645.398
System time (sec): 68.755
Elapsed time (sec): 715.995
Maximum memory used (kb): 1293236.
Average memory used (kb): N/A
Minor page faults: 383176
Major page faults: 0
Voluntary context switches: 12603