iterations/neb0_image02_iter32_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 04:50:54
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 1.66 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 0.351 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 1.66 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- 67 1.49 68 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 0.309- 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)
0.205123140 0.528781480 0.309788590
0.257038140 0.398515620 0.261156640
0.126829550 0.457482310 0.211142830
0.655148120 0.637205320 0.502769340
0.558587320 0.579411380 0.504436960
0.605137810 0.774291720 0.502755380
0.258992140 0.491689130 0.268024340
0.158376370 0.537197540 0.228900160
0.350505550 0.540991130 0.344184060
0.439657580 0.476347310 0.344660770
0.364940970 0.423847050 0.468643170
0.615653820 0.573275640 0.455132500
0.652714640 0.723834920 0.457979870
0.645980150 0.420719190 0.451435480
0.581113510 0.319313380 0.380899870
0.576003800 0.365113660 0.575837610
0.271615160 0.524597200 0.170126000
0.299095500 0.511987000 0.338951260
0.182787510 0.562900070 0.134454880
0.123058500 0.598326880 0.256031300
0.613086620 0.581631560 0.345460280
0.635448870 0.498616760 0.479210640
0.648405910 0.712996500 0.347449450
0.700287540 0.765272950 0.473392340
0.385300290 0.478101440 0.385819860
0.335705500 0.461526820 0.554015320
0.461646300 0.556073990 0.350720340
0.600653180 0.368437160 0.469388600
0.610955290 0.383873790 0.662169170
0.615986070 0.256346150 0.343314090
0.193492870 0.500180290 0.368264020
0.212980790 0.579629400 0.333876640
0.246147480 0.544935940 0.139378520
0.251856680 0.375425580 0.326928880
0.288752520 0.379484710 0.234388120
0.230262600 0.381533000 0.216369760
0.100339560 0.463740850 0.161024490
0.111252450 0.439757290 0.273294640
0.149226840 0.417661690 0.187525970
0.164312800 0.586159100 0.091426590
0.094675100 0.585903460 0.281998760
0.366938290 0.561016420 0.254342260
0.349369880 0.599810940 0.405235350
0.463651640 0.423919970 0.397272890
0.441745790 0.458959740 0.247936440
0.333489710 0.374705410 0.428205420
0.404404150 0.389552870 0.507775630
0.304079620 0.477983270 0.542823930
0.351622160 0.492072270 0.597866820
0.484576690 0.570983200 0.304947070
0.467319670 0.578367460 0.410699490
0.651031070 0.638656540 0.575844370
0.689239400 0.618530340 0.490245130
0.625571340 0.623850190 0.323474810
0.558616900 0.569625870 0.576621670
0.536671250 0.542297190 0.472615660
0.544082750 0.629262790 0.493270300
0.604399300 0.824693690 0.473281560
0.607189640 0.779855830 0.575691960
0.573066400 0.750148920 0.487580730
0.656492500 0.750352200 0.309496000
0.700672420 0.800232280 0.518213790
0.657461940 0.415623170 0.354552790
0.685173040 0.400329920 0.506229990
0.539284960 0.287472190 0.413815620
0.572901160 0.362236570 0.301310940
0.538666750 0.414322020 0.582351900
0.558825150 0.295533030 0.587692350
0.617650780 0.432778260 0.677876930
0.638337890 0.354675570 0.676203260
0.640561090 0.267587870 0.299177780
0.625449980 0.218750590 0.384427770
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)
0.20512314 0.52878148 0.30978859
0.25703814 0.39851562 0.26115664
0.12682955 0.45748231 0.21114283
0.65514812 0.63720532 0.50276934
0.55858732 0.57941138 0.50443696
0.60513781 0.77429172 0.50275538
0.25899214 0.49168913 0.26802434
0.15837637 0.53719754 0.22890016
0.35050555 0.54099113 0.34418406
0.43965758 0.47634731 0.34466077
0.36494097 0.42384705 0.46864317
0.61565382 0.57327564 0.45513250
0.65271464 0.72383492 0.45797987
0.64598015 0.42071919 0.45143548
0.58111351 0.31931338 0.38089987
0.57600380 0.36511366 0.57583761
0.27161516 0.52459720 0.17012600
0.29909550 0.51198700 0.33895126
0.18278751 0.56290007 0.13445488
0.12305850 0.59832688 0.25603130
0.61308662 0.58163156 0.34546028
0.63544887 0.49861676 0.47921064
0.64840591 0.71299650 0.34744945
0.70028754 0.76527295 0.47339234
0.38530029 0.47810144 0.38581986
0.33570550 0.46152682 0.55401532
0.46164630 0.55607399 0.35072034
0.60065318 0.36843716 0.46938860
0.61095529 0.38387379 0.66216917
0.61598607 0.25634615 0.34331409
0.19349287 0.50018029 0.36826402
0.21298079 0.57962940 0.33387664
0.24614748 0.54493594 0.13937852
0.25185668 0.37542558 0.32692888
0.28875252 0.37948471 0.23438812
0.23026260 0.38153300 0.21636976
0.10033956 0.46374085 0.16102449
0.11125245 0.43975729 0.27329464
0.14922684 0.41766169 0.18752597
0.16431280 0.58615910 0.09142659
0.09467510 0.58590346 0.28199876
0.36693829 0.56101642 0.25434226
0.34936988 0.59981094 0.40523535
0.46365164 0.42391997 0.39727289
0.44174579 0.45895974 0.24793644
0.33348971 0.37470541 0.42820542
0.40440415 0.38955287 0.50777563
0.30407962 0.47798327 0.54282393
0.35162216 0.49207227 0.59786682
0.48457669 0.57098320 0.30494707
0.46731967 0.57836746 0.41069949
0.65103107 0.63865654 0.57584437
0.68923940 0.61853034 0.49024513
0.62557134 0.62385019 0.32347481
0.55861690 0.56962587 0.57662167
0.53667125 0.54229719 0.47261566
0.54408275 0.62926279 0.49327030
0.60439930 0.82469369 0.47328156
0.60718964 0.77985583 0.57569196
0.57306640 0.75014892 0.48758073
0.65649250 0.75035220 0.30949600
0.70067242 0.80023228 0.51821379
0.65746194 0.41562317 0.35455279
0.68517304 0.40032992 0.50622999
0.53928496 0.28747219 0.41381562
0.57290116 0.36223657 0.30131094
0.53866675 0.41432202 0.58235190
0.55882515 0.29553303 0.58769235
0.61765078 0.43277826 0.67787693
0.63833789 0.35467557 0.67620326
0.64056109 0.26758787 0.29917778
0.62544998 0.21875059 0.38442777
position of ions in cartesian coordinates (Angst):
6.15369420 10.57562960 4.64682885
7.71114420 7.97031240 3.91734960
3.80488650 9.14964620 3.16714245
19.65444360 12.74410640 7.54154010
16.75761960 11.58822760 7.56655440
18.15413430 15.48583440 7.54133070
7.76976420 9.83378260 4.02036510
4.75129110 10.74395080 3.43350240
10.51516650 10.81982260 5.16276090
13.18972740 9.52694620 5.16991155
10.94822910 8.47694100 7.02964755
18.46961460 11.46551280 6.82698750
19.58143920 14.47669840 6.86969805
19.37940450 8.41438380 6.77153220
17.43340530 6.38626760 5.71349805
17.28011400 7.30227320 8.63756415
8.14845480 10.49194400 2.55189000
8.97286500 10.23974000 5.08426890
5.48362530 11.25800140 2.01682320
3.69175500 11.96653760 3.84046950
18.39259860 11.63263120 5.18190420
19.06346610 9.97233520 7.18815960
19.45217730 14.25993000 5.21174175
21.00862620 15.30545900 7.10088510
11.55900870 9.56202880 5.78729790
10.07116500 9.23053640 8.31022980
13.84938900 11.12147980 5.26080510
18.01959540 7.36874320 7.04082900
18.32865870 7.67747580 9.93253755
18.47958210 5.12692300 5.14971135
5.80478610 10.00360580 5.52396030
6.38942370 11.59258800 5.00814960
7.38442440 10.89871880 2.09067780
7.55570040 7.50851160 4.90393320
8.66257560 7.58969420 3.51582180
6.90787800 7.63066000 3.24554640
3.01018680 9.27481700 2.41536735
3.33757350 8.79514580 4.09941960
4.47680520 8.35323380 2.81288955
4.92938400 11.72318200 1.37139885
2.84025300 11.71806920 4.22998140
11.00814870 11.22032840 3.81513390
10.48109640 11.99621880 6.07853025
13.90954920 8.47839940 5.95909335
13.25237370 9.17919480 3.71904660
10.00469130 7.49410820 6.42308130
12.13212450 7.79105740 7.61663445
9.12238860 9.55966540 8.14235895
10.54866480 9.84144540 8.96800230
14.53730070 11.41966400 4.57420605
14.01959010 11.56734920 6.16049235
19.53093210 12.77313080 8.63766555
20.67718200 12.37060680 7.35367695
18.76714020 12.47700380 4.85212215
16.75850700 11.39251740 8.64932505
16.10013750 10.84594380 7.08923490
16.32248250 12.58525580 7.39905450
18.13197900 16.49387380 7.09922340
18.21568920 15.59711660 8.63537940
17.19199200 15.00297840 7.31371095
19.69477500 15.00704400 4.64244000
21.02017260 16.00464560 7.77320685
19.72385820 8.31246340 5.31829185
20.55519120 8.00659840 7.59344985
16.17854880 5.74944380 6.20723430
17.18703480 7.24473140 4.51966410
16.16000250 8.28644040 8.73527850
16.76475450 5.91066060 8.81538525
18.52952340 8.65556520 10.16815395
19.15013670 7.09351140 10.14304890
19.21683270 5.35175740 4.48766670
18.76349940 4.37501180 5.76641655
--------------------------------------------------------------------------------------------------------
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 2397
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) : 0.1447729E+04 (-0.4419181E+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 = 13990.79864272
-Hartree energ DENC = -19509.64798961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75896341
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00863952
eigenvalues EBANDS = -1103.03895956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.72924867 eV
energy without entropy = 1447.72060914 energy(sigma->0) = 1447.72636882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223418E+04 (-0.1146737E+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 = 13990.79864272
-Hartree energ DENC = -19509.64798961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75896341
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05613772
eigenvalues EBANDS = -2326.50454663
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.31115979 eV
energy without entropy = 224.25502207 energy(sigma->0) = 224.29244722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871603E+03 (-0.5840231E+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 = 13990.79864272
-Hartree energ DENC = -19509.64798961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75896341
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03547099
eigenvalues EBANDS = -2913.64416290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.84912321 eV
energy without entropy = -362.88459420 energy(sigma->0) = -362.86094688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7057152E+02 (-0.7033415E+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 = 13990.79864272
-Hartree energ DENC = -19509.64798961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75896341
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03915432
eigenvalues EBANDS = -2984.21936510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.42064208 eV
energy without entropy = -433.45979640 energy(sigma->0) = -433.43369352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1584011E+01 (-0.1581419E+01)
number of electron 184.0000047 magnetization
augmentation part 8.2834850 magnetization
Broyden mixing:
rms(total) = 0.42602E+01 rms(broyden)= 0.42577E+01
rms(prec ) = 0.44202E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -19509.64798961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.75896341
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03938088
eigenvalues EBANDS = -2985.80360254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.00465296 eV
energy without entropy = -435.04403384 energy(sigma->0) = -435.01777992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4592905E+02 (-0.1479688E+02)
number of electron 184.0000042 magnetization
augmentation part 6.3895691 magnetization
Broyden mixing:
rms(total) = 0.20786E+01 rms(broyden)= 0.20778E+01
rms(prec ) = 0.21169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -19938.30319614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.05648101
PAW double counting = 10123.49649062 -9978.00329543
entropy T*S EENTRO = 0.04804199
eigenvalues EBANDS = -2531.41047171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.07560135 eV
energy without entropy = -389.12364334 energy(sigma->0) = -389.09161534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3466722E+01 (-0.1334322E+01)
number of electron 184.0000042 magnetization
augmentation part 6.0989697 magnetization
Broyden mixing:
rms(total) = 0.10395E+01 rms(broyden)= 0.10392E+01
rms(prec ) = 0.10646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
1.2896 1.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20081.00067477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26018787
PAW double counting = 15015.46694525 -14870.69324950
entropy T*S EENTRO = 0.02857979
eigenvalues EBANDS = -2392.71101673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60887979 eV
energy without entropy = -385.63745957 energy(sigma->0) = -385.61840638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1475274E+01 (-0.2045007E+00)
number of electron 184.0000043 magnetization
augmentation part 6.1948157 magnetization
Broyden mixing:
rms(total) = 0.42948E+00 rms(broyden)= 0.42941E+00
rms(prec ) = 0.44887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
2.2780 1.0758 1.0758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20154.50429065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.26404560
PAW double counting = 17244.96865136 -17100.40604465
entropy T*S EENTRO = 0.04150305
eigenvalues EBANDS = -2321.53781902
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13360600 eV
energy without entropy = -384.17510905 energy(sigma->0) = -384.14744035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5424491E+00 (-0.1497308E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1656641 magnetization
Broyden mixing:
rms(total) = 0.13449E+00 rms(broyden)= 0.13432E+00
rms(prec ) = 0.15362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3133
2.2881 1.1022 0.9314 0.9314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20237.40484232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46409587
PAW double counting = 18930.01895598 -18785.76488451
entropy T*S EENTRO = 0.02684881
eigenvalues EBANDS = -2241.97167907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59115693 eV
energy without entropy = -383.61800574 energy(sigma->0) = -383.60010653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5498756E-01 (-0.4498573E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1582259 magnetization
Broyden mixing:
rms(total) = 0.98730E-01 rms(broyden)= 0.98565E-01
rms(prec ) = 0.11533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2015
2.3082 1.1216 0.9993 0.7891 0.7891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20253.64838284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.87003398
PAW double counting = 18981.98260671 -18837.69537212
entropy T*S EENTRO = 0.02727554
eigenvalues EBANDS = -2226.11267896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53616936 eV
energy without entropy = -383.56344491 energy(sigma->0) = -383.54526121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3932210E-01 (-0.9275789E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1542673 magnetization
Broyden mixing:
rms(total) = 0.73998E-01 rms(broyden)= 0.73925E-01
rms(prec ) = 0.90757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2157
2.2410 1.3778 1.1237 1.1237 0.8939 0.5340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20263.31829852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08830707
PAW double counting = 19007.67831229 -18863.36544432
entropy T*S EENTRO = 0.04123351
eigenvalues EBANDS = -2216.66130561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49684726 eV
energy without entropy = -383.53808077 energy(sigma->0) = -383.51059177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1146896E-01 (-0.8686602E-02)
number of electron 184.0000043 magnetization
augmentation part 6.1563328 magnetization
Broyden mixing:
rms(total) = 0.96350E-01 rms(broyden)= 0.96115E-01
rms(prec ) = 0.10927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1531
2.0117 2.0117 1.0659 1.0659 0.7558 0.7558 0.4047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20280.37130457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35858693
PAW double counting = 18991.77143213 -18847.39561617
entropy T*S EENTRO = 0.04205557
eigenvalues EBANDS = -2199.93088051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48537830 eV
energy without entropy = -383.52743387 energy(sigma->0) = -383.49939683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2111864E-01 (-0.1480992E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1527360 magnetization
Broyden mixing:
rms(total) = 0.61033E-01 rms(broyden)= 0.60753E-01
rms(prec ) = 0.73674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1259
2.1592 2.1592 1.0641 1.0641 0.8528 0.8528 0.4276 0.4276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20288.87179141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51095641
PAW double counting = 18981.99258581 -18837.59665207
entropy T*S EENTRO = 0.04431072
eigenvalues EBANDS = -2191.58401745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46425966 eV
energy without entropy = -383.50857039 energy(sigma->0) = -383.47902990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1034001E-01 (-0.4479907E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1500004 magnetization
Broyden mixing:
rms(total) = 0.28325E-01 rms(broyden)= 0.28146E-01
rms(prec ) = 0.39758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2338
2.6652 2.6652 1.1159 1.1159 0.9525 0.8844 0.8844 0.4102 0.4102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20299.65481495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69098754
PAW double counting = 18974.35646942 -18829.93815082
entropy T*S EENTRO = 0.04185872
eigenvalues EBANDS = -2180.99061787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45391966 eV
energy without entropy = -383.49577838 energy(sigma->0) = -383.46787256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2001155E-02 (-0.1290636E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1485734 magnetization
Broyden mixing:
rms(total) = 0.23293E-01 rms(broyden)= 0.23266E-01
rms(prec ) = 0.30057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
3.0813 2.5431 1.1291 1.1340 1.1340 0.9213 0.9213 0.6585 0.4168 0.4168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20318.61927924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96251239
PAW double counting = 18949.11841434 -18804.66235025
entropy T*S EENTRO = 0.04212469
eigenvalues EBANDS = -2162.33368874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45191850 eV
energy without entropy = -383.49404319 energy(sigma->0) = -383.46596007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6375035E-02 (-0.6152544E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1477456 magnetization
Broyden mixing:
rms(total) = 0.29720E-01 rms(broyden)= 0.29680E-01
rms(prec ) = 0.34482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2258
3.4226 2.5111 1.1670 1.1670 1.0848 0.9639 0.9639 0.6723 0.6723 0.4292
0.4292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20326.19606568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04289188
PAW double counting = 18937.37503267 -18792.91415883
entropy T*S EENTRO = 0.04316487
eigenvalues EBANDS = -2154.84950677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45829354 eV
energy without entropy = -383.50145840 energy(sigma->0) = -383.47268183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6638537E-02 (-0.2369311E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1468661 magnetization
Broyden mixing:
rms(total) = 0.15504E-01 rms(broyden)= 0.15423E-01
rms(prec ) = 0.19409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3045
4.0358 2.4752 1.7304 1.1323 1.1323 0.9349 0.9349 0.9398 0.9398 0.5451
0.4269 0.4269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20332.53219431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08950909
PAW double counting = 18923.87254082 -18779.40634501
entropy T*S EENTRO = 0.04312591
eigenvalues EBANDS = -2148.57191688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46493207 eV
energy without entropy = -383.50805798 energy(sigma->0) = -383.47930738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1178969E-01 (-0.4375771E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1462210 magnetization
Broyden mixing:
rms(total) = 0.16960E-01 rms(broyden)= 0.16887E-01
rms(prec ) = 0.19127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
4.3608 2.4764 2.1136 1.2472 1.0152 1.0152 1.0357 1.0357 0.7706 0.7706
0.4252 0.4252 0.5320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20340.11871878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13753266
PAW double counting = 18915.16499713 -18770.69727510
entropy T*S EENTRO = 0.04377101
eigenvalues EBANDS = -2141.04737700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47672177 eV
energy without entropy = -383.52049277 energy(sigma->0) = -383.49131210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6829478E-02 (-0.1416786E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1466177 magnetization
Broyden mixing:
rms(total) = 0.83980E-02 rms(broyden)= 0.83783E-02
rms(prec ) = 0.98213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4194
5.1628 2.6377 2.4910 1.3036 1.0857 1.0857 1.1555 1.1555 0.8714 0.8714
0.4252 0.4252 0.6423 0.5580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20342.92774395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14223794
PAW double counting = 18913.87248849 -18769.40469999
entropy T*S EENTRO = 0.04414663
eigenvalues EBANDS = -2138.25032869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48355125 eV
energy without entropy = -383.52769787 energy(sigma->0) = -383.49826679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9159154E-02 (-0.1022740E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1464918 magnetization
Broyden mixing:
rms(total) = 0.49872E-02 rms(broyden)= 0.49580E-02
rms(prec ) = 0.59644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
5.8269 2.8508 2.4272 1.3713 1.1488 1.1488 1.1433 1.1433 0.8618 0.8618
0.7464 0.7464 0.4250 0.4250 0.5245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20346.00874818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14602665
PAW double counting = 18918.93303908 -18774.46544508
entropy T*S EENTRO = 0.04499976
eigenvalues EBANDS = -2135.18293096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49271040 eV
energy without entropy = -383.53771016 energy(sigma->0) = -383.50771032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2927957E-02 (-0.2626216E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1465137 magnetization
Broyden mixing:
rms(total) = 0.44783E-02 rms(broyden)= 0.44742E-02
rms(prec ) = 0.52422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4181
6.0584 2.9125 2.4557 1.2460 1.2460 1.2586 1.0362 1.0362 0.9285 0.9285
0.8274 0.8274 0.4250 0.4250 0.5392 0.5392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20346.85307070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14491359
PAW double counting = 18919.65540770 -18775.18678158
entropy T*S EENTRO = 0.04557483
eigenvalues EBANDS = -2134.34203052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49563836 eV
energy without entropy = -383.54121319 energy(sigma->0) = -383.51082997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1729089E-02 (-0.8899135E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1465497 magnetization
Broyden mixing:
rms(total) = 0.32700E-02 rms(broyden)= 0.32651E-02
rms(prec ) = 0.40129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3868
6.1745 2.9383 2.4500 1.2813 1.2813 1.2299 1.0773 1.0773 0.8944 0.8944
0.7885 0.7885 0.6620 0.6620 0.4251 0.4251 0.5253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20347.13721734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14314976
PAW double counting = 18921.04871237 -18776.57981573
entropy T*S EENTRO = 0.04615092
eigenvalues EBANDS = -2134.05869574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49736745 eV
energy without entropy = -383.54351836 energy(sigma->0) = -383.51275109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1161432E-02 (-0.5676682E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1464834 magnetization
Broyden mixing:
rms(total) = 0.39246E-02 rms(broyden)= 0.39219E-02
rms(prec ) = 0.46985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4478
6.3658 2.9311 1.5723 2.4906 1.4068 1.4068 1.0396 1.0396 1.1491 1.0860
1.0860 0.8465 0.8465 0.7052 0.7052 0.4251 0.4251 0.5326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20347.27107683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14190883
PAW double counting = 18922.19654234 -18777.72753700
entropy T*S EENTRO = 0.04678711
eigenvalues EBANDS = -2133.92550165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49852888 eV
energy without entropy = -383.54531599 energy(sigma->0) = -383.51412458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4951729E-03 (-0.6224762E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1465026 magnetization
Broyden mixing:
rms(total) = 0.38247E-02 rms(broyden)= 0.38220E-02
rms(prec ) = 0.44730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
6.5119 2.2078 2.9868 2.4497 1.5345 1.5345 1.2136 1.0124 1.0124 1.0807
1.0807 0.8530 0.8530 0.7229 0.7229 0.4250 0.4250 0.5269 0.5269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20347.37795047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14426848
PAW double counting = 18922.17085090 -18777.70169410
entropy T*S EENTRO = 0.04583957
eigenvalues EBANDS = -2133.81969640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49803370 eV
energy without entropy = -383.54387327 energy(sigma->0) = -383.51331356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1095000E-02 (-0.1143419E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1466084 magnetization
Broyden mixing:
rms(total) = 0.27984E-02 rms(broyden)= 0.27915E-02
rms(prec ) = 0.34117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5402
6.8723 3.1583 3.2212 2.2199 2.2199 1.1114 1.1114 1.2602 1.2602 1.1267
1.1267 0.8388 0.8388 0.8677 0.8677 0.4250 0.4250 0.5316 0.6725 0.6479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20347.52157375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14173233
PAW double counting = 18922.87922755 -18778.40958521
entropy T*S EENTRO = 0.04512757
eigenvalues EBANDS = -2133.67440551
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49912870 eV
energy without entropy = -383.54425628 energy(sigma->0) = -383.51417123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2575329E-02 (-0.3088306E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1465098 magnetization
Broyden mixing:
rms(total) = 0.24481E-02 rms(broyden)= 0.24343E-02
rms(prec ) = 0.28088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5698
7.2158 3.5975 3.4514 2.3163 1.8437 1.8437 1.3944 1.0862 1.0862 1.0252
1.0252 0.9407 0.9407 0.8494 0.8494 0.4250 0.4250 0.7536 0.7536 0.5332
0.6097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20347.80533313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13761405
PAW double counting = 18925.39884086 -18780.92909761
entropy T*S EENTRO = 0.04361840
eigenvalues EBANDS = -2133.38769493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50170403 eV
energy without entropy = -383.54532244 energy(sigma->0) = -383.51624350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1130886E-02 (-0.2631920E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1464059 magnetization
Broyden mixing:
rms(total) = 0.23360E-02 rms(broyden)= 0.23293E-02
rms(prec ) = 0.25486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5467
7.2825 3.7901 3.4828 2.2223 2.0824 2.0824 1.3183 1.0001 1.0001 1.0236
1.0236 0.8672 0.8672 0.9434 0.9434 0.8204 0.8204 0.4250 0.4250 0.6444
0.5341 0.4285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20347.92941814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13517596
PAW double counting = 18925.17557865 -18780.70598325
entropy T*S EENTRO = 0.04272089
eigenvalues EBANDS = -2133.26125734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50283492 eV
energy without entropy = -383.54555581 energy(sigma->0) = -383.51707522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.6666805E-03 (-0.8016323E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1464715 magnetization
Broyden mixing:
rms(total) = 0.33382E-02 rms(broyden)= 0.33359E-02
rms(prec ) = 0.34895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
7.3307 3.9306 3.4874 2.1966 2.1966 1.6912 1.3684 1.1656 1.1656 0.9626
0.9626 0.9773 0.9773 0.8643 0.8643 0.9346 0.7797 0.4250 0.4250 0.6703
0.5344 0.4075 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20347.97498024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13421028
PAW double counting = 18925.14620043 -18780.67630489
entropy T*S EENTRO = 0.04225333
eigenvalues EBANDS = -2133.21522882
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50350160 eV
energy without entropy = -383.54575493 energy(sigma->0) = -383.51758604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1194088E-03 (-0.2052655E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1464583 magnetization
Broyden mixing:
rms(total) = 0.31620E-02 rms(broyden)= 0.31615E-02
rms(prec ) = 0.33107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4854
7.3672 4.0782 3.4886 2.1968 2.1968 1.4720 1.4720 1.1720 1.1720 0.9901
0.9901 1.0115 1.0115 0.8526 0.8526 0.8869 0.8290 0.6545 0.4250 0.4250
0.5336 0.5922 0.5922 0.3868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20347.99664988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13413675
PAW double counting = 18925.07071946 -18780.60065860
entropy T*S EENTRO = 0.04197482
eigenvalues EBANDS = -2133.19349187
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50362101 eV
energy without entropy = -383.54559582 energy(sigma->0) = -383.51761261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5161998E-04 (-0.8930825E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1464867 magnetization
Broyden mixing:
rms(total) = 0.29950E-02 rms(broyden)= 0.29946E-02
rms(prec ) = 0.31535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4934
7.3425 4.3591 3.5079 2.1275 2.1275 1.3293 1.3293 1.4397 1.4397 1.0840
1.0840 1.1273 1.1273 0.8602 0.8602 0.7685 0.7685 0.8514 0.8514 0.4250
0.4250 0.6692 0.5359 0.5004 0.3933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20348.00653638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13393791
PAW double counting = 18924.90878603 -18780.43866251
entropy T*S EENTRO = 0.04168775
eigenvalues EBANDS = -2133.18323373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50367263 eV
energy without entropy = -383.54536038 energy(sigma->0) = -383.51756854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.3036506E-03 (-0.9094842E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1464667 magnetization
Broyden mixing:
rms(total) = 0.26649E-02 rms(broyden)= 0.26624E-02
rms(prec ) = 0.28014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
7.3994 4.6340 3.4633 2.2451 1.5637 1.5637 1.7475 1.7475 1.5721 1.1473
1.1473 1.0459 1.0459 0.8796 0.8796 0.8672 0.8672 0.8454 0.8454 0.6701
0.4250 0.4250 0.5338 0.5106 0.5106 0.4295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20348.04299753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13385863
PAW double counting = 18924.74424380 -18780.27417992
entropy T*S EENTRO = 0.04073877
eigenvalues EBANDS = -2133.14598836
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50397628 eV
energy without entropy = -383.54471505 energy(sigma->0) = -383.51755587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.2415237E-03 (-0.1693453E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1465167 magnetization
Broyden mixing:
rms(total) = 0.29884E-02 rms(broyden)= 0.29868E-02
rms(prec ) = 0.31759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4602
7.4138 4.5436 3.4705 2.2752 1.6216 1.6216 1.7441 1.7441 1.5495 1.0681
1.0681 1.1358 1.1358 0.3493 0.8657 0.8657 0.8675 0.8675 0.8429 0.8429
0.6930 0.4250 0.4250 0.5350 0.4981 0.4783 0.4783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20348.07879837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13372437
PAW double counting = 18924.40727447 -18779.93720012
entropy T*S EENTRO = 0.04009537
eigenvalues EBANDS = -2133.10966184
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50421780 eV
energy without entropy = -383.54431317 energy(sigma->0) = -383.51758293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4293218E-04 (-0.5402188E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1464747 magnetization
Broyden mixing:
rms(total) = 0.33938E-02 rms(broyden)= 0.33936E-02
rms(prec ) = 0.35603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4100
7.4139 4.5423 3.4708 2.2755 1.6290 1.6290 1.7379 1.7379 1.5534 1.0672
1.0672 1.1364 1.1364 0.3743 0.8667 0.8667 0.8675 0.8675 0.8429 0.8429
0.6926 0.4250 0.4250 0.5349 0.4813 0.4813 0.4921 0.0237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20348.07572001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13363137
PAW double counting = 18924.51269605 -18780.04262889
entropy T*S EENTRO = 0.04038381
eigenvalues EBANDS = -2133.11297139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50426074 eV
energy without entropy = -383.54464455 energy(sigma->0) = -383.51772201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9748546E-05 (-0.1002562E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1464747 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.79864272
-Hartree energ DENC = -20348.07602862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13351489
PAW double counting = 18924.61915432 -18780.14904930
entropy T*S EENTRO = 0.04043839
eigenvalues EBANDS = -2133.11264847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50427048 eV
energy without entropy = -383.54470887 energy(sigma->0) = -383.51774995
--------------------------------------------------------------------------------------------------------
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 -57.5833 2 -57.4138 3 -57.9656 4 -57.6619 5 -57.5719
6 -58.0308 7 -93.0615 8 -93.5211 9 -93.0161 10 -92.7476
11 -92.7375 12 -93.1874 13 -93.5849 14 -93.1577 15 -92.8047
16 -92.8655 17 -79.3644 18 -79.6852 19 -80.4258 20 -80.2460
21 -79.5044 22 -79.8390 23 -80.5007 24 -80.3103 25 -71.9252
26 -72.1812 27 -72.2021 28 -71.9439 29 -72.4388 30 -72.2445
31 -41.6995 32 -41.6059 33 -43.4045 34 -41.2084 35 -41.1650
36 -41.2706 37 -41.7620 38 -41.7967 39 -41.7321 40 -44.7571
41 -44.6921 42 -39.7196 43 -39.7033 44 -39.6577 45 -39.7312
46 -39.6838 47 -39.7780 48 -42.8748 49 -42.9075 50 -42.8859
51 -42.9164 52 -41.7837 53 -41.6921 54 -43.5372 55 -41.3861
56 -41.3171 57 -41.4641 58 -41.8248 59 -41.8564 60 -41.8041
61 -44.8266 62 -44.7407 63 -39.9179 64 -39.8776 65 -39.8232
66 -39.8101 67 -39.7713 68 -39.8353 69 -43.0423 70 -43.0134
71 -42.9879 72 -43.0400
E-fermi : -5.1406 XC(G=0): -1.0846 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0668 2.00000
2 -25.0045 2.00000
3 -24.5211 2.00000
4 -24.4509 2.00000
5 -24.1708 2.00000
6 -24.0433 2.00000
7 -23.6619 2.00000
8 -23.5131 2.00000
9 -20.5895 2.00000
10 -20.4636 2.00000
11 -20.3859 2.00000
12 -20.2783 2.00000
13 -19.5756 2.00000
14 -19.4864 2.00000
15 -17.3051 2.00000
16 -17.2254 2.00000
17 -16.8112 2.00000
18 -16.6957 2.00000
19 -16.4063 2.00000
20 -16.2692 2.00000
21 -13.7261 2.00000
22 -13.5849 2.00000
23 -13.3856 2.00000
24 -13.2086 2.00000
25 -12.8135 2.00000
26 -12.7642 2.00000
27 -12.5675 2.00000
28 -12.5078 2.00000
29 -12.2699 2.00000
30 -12.1145 2.00000
31 -11.7310 2.00000
32 -11.5954 2.00000
33 -11.4490 2.00000
34 -11.4031 2.00000
35 -11.3164 2.00000
36 -11.2692 2.00000
37 -10.6039 2.00000
38 -10.4880 2.00000
39 -10.2589 2.00000
40 -10.1679 2.00000
41 -10.0176 2.00000
42 -9.9207 2.00000
43 -9.8621 2.00000
44 -9.7808 2.00000
45 -9.6738 2.00000
46 -9.6367 2.00000
47 -9.5450 2.00000
48 -9.4813 2.00000
49 -9.4404 2.00000
50 -9.3712 2.00000
51 -9.2974 2.00000
52 -9.2081 2.00000
53 -9.1449 2.00000
54 -9.1059 2.00000
55 -9.0671 2.00000
56 -8.9210 2.00000
57 -8.8163 2.00000
58 -8.7065 2.00000
59 -8.6720 2.00000
60 -8.6157 2.00000
61 -8.4626 2.00000
62 -8.4249 2.00000
63 -8.2465 2.00000
64 -8.1647 2.00000
65 -8.1244 2.00000
66 -8.0613 2.00000
67 -7.9474 2.00000
68 -7.9112 2.00000
69 -7.8637 2.00000
70 -7.7888 2.00000
71 -7.5470 2.00000
72 -7.4438 2.00000
73 -7.4395 2.00000
74 -7.3391 2.00000
75 -7.2082 2.00000
76 -7.0989 2.00000
77 -7.0417 2.00000
78 -7.0285 2.00000
79 -6.8850 2.00000
80 -6.8268 2.00000
81 -6.7796 2.00000
82 -6.7196 2.00000
83 -6.7163 2.00000
84 -6.5531 2.00000
85 -6.1238 2.00000
86 -6.0623 2.00000
87 -5.9387 2.00000
88 -5.8600 2.00000
89 -5.5639 2.01078
90 -5.3533 2.06107
91 -5.3133 2.00916
92 -5.2804 1.91898
93 -0.8308 -0.00000
94 -0.7444 -0.00000
95 -0.3992 -0.00000
96 -0.3105 -0.00000
97 -0.1903 -0.00000
98 -0.0972 -0.00000
99 -0.0435 -0.00000
100 -0.0140 -0.00000
101 0.1635 -0.00000
102 0.2137 0.00000
103 0.2824 0.00000
104 0.3483 0.00000
105 0.3670 0.00000
106 0.3931 0.00000
107 0.4788 0.00000
108 0.4937 0.00000
109 0.5560 0.00000
110 0.5907 0.00000
111 0.6084 0.00000
112 0.6175 0.00000
113 0.6432 0.00000
114 0.6851 0.00000
115 0.7123 0.00000
116 0.7412 0.00000
117 0.7870 0.00000
118 0.7948 0.00000
119 0.8115 0.00000
120 0.8218 0.00000
121 0.8710 0.00000
122 0.8952 0.00000
123 0.9205 0.00000
124 0.9857 0.00000
125 1.0179 0.00000
126 1.0413 0.00000
127 1.0527 0.00000
128 1.0787 0.00000
129 1.0900 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 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 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
7.249 -3.071 0.101 0.202 -0.036 0.015 0.031 -0.006
-3.071 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 5040.79213 3706.65372 5243.34004 608.90876 -452.16718 1365.61268
Hartree 7034.16035 5838.49765 7475.56233 508.92044 -378.97140 1320.07639
E(xc) -723.78760 -724.01528 -723.83728 0.28129 -0.29736 -0.09612
Local -14066.89523-11534.93389-14685.29087 -1109.29999 809.24116 -2687.67784
n-local -65.16381 -62.95726 -64.39370 -0.03012 -0.22430 -1.33971
augment 10.96778 10.22414 10.05318 -0.36850 1.47364 -0.02799
Kinetic 2745.93617 2742.30310 2720.77275 -7.89330 20.85370 3.73539
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2274637 -11.4650814 -11.0308082 0.5185820 -0.0917393 0.2827904
in kB -1.9987098 -2.0410104 -1.9637012 0.0923178 -0.0163314 0.0503423
external PRESSURE = -2.0011404 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 0.299E+02 0.103E+03 -.116E+01 0.136E+01 0.328E+01 0.298E-02 -.773E-03 0.478E-03
0.537E+02 0.182E+03 0.271E+02 -.534E+02 -.179E+03 -.268E+02 -.332E+00 -.302E+01 -.290E+00 0.343E-02 0.146E-02 -.436E-03
0.151E+03 0.112E+03 0.247E+02 -.149E+03 -.109E+03 -.244E+02 -.166E+01 -.258E+01 -.252E+00 0.167E-02 -.276E-03 0.253E-03
-.125E+03 -.285E+02 -.104E+03 0.123E+03 0.287E+02 0.102E+03 0.268E+01 -.198E+00 0.260E+01 -.419E-02 -.227E-03 -.142E-02
0.831E+02 -.548E+02 -.889E+02 -.802E+02 0.542E+02 0.877E+02 -.282E+01 0.551E+00 0.125E+01 -.503E-02 -.110E-02 -.403E-02
0.551E+02 -.148E+03 -.633E+02 -.529E+02 0.146E+03 0.620E+02 -.220E+01 0.167E+01 0.124E+01 -.235E-02 -.807E-03 0.238E-03
0.799E+02 0.544E+02 -.200E+01 -.821E+02 -.563E+02 0.390E+00 0.227E+01 0.186E+01 0.166E+01 0.425E-02 -.388E-03 0.999E-04
0.113E+03 0.229E+02 -.219E+02 -.114E+03 -.258E+02 0.235E+02 0.138E+00 0.287E+01 -.163E+01 0.253E-02 -.863E-03 0.555E-04
-.292E+02 -.159E+03 0.260E+02 0.308E+02 0.162E+03 -.272E+02 -.157E+01 -.244E+01 0.120E+01 0.999E-02 -.466E-02 0.388E-05
-.564E+02 0.947E+02 0.746E+02 0.580E+02 -.956E+02 -.754E+02 -.159E+01 0.977E+00 0.868E+00 0.217E-02 0.134E-01 0.229E-02
0.113E+02 0.162E+03 -.748E+02 -.116E+02 -.164E+03 0.762E+02 0.209E+00 0.219E+01 -.137E+01 0.542E-02 0.658E-02 -.814E-02
-.278E+02 -.487E+02 -.470E+02 0.260E+02 0.515E+02 0.474E+02 0.173E+01 -.274E+01 -.425E+00 -.520E-02 -.361E-03 -.255E-02
-.385E+02 -.874E+02 -.564E+02 0.365E+02 0.870E+02 0.591E+02 0.201E+01 0.396E+00 -.265E+01 -.292E-02 -.122E-02 -.600E-03
-.204E+03 0.101E+03 0.501E+02 0.206E+03 -.103E+03 -.516E+02 -.193E+01 0.219E+01 0.146E+01 -.235E-02 0.339E-02 -.737E-02
0.571E+02 0.974E+02 0.870E+02 -.590E+02 -.978E+02 -.886E+02 0.186E+01 0.339E+00 0.155E+01 0.188E-03 0.210E-03 -.152E-02
0.811E+02 0.109E+03 -.978E+02 -.825E+02 -.109E+03 0.997E+02 0.117E+01 0.653E-01 -.220E+01 -.218E-01 -.214E-02 -.215E-01
-.909E+02 -.643E+02 0.260E+03 0.127E+03 0.614E+02 -.271E+03 -.360E+02 0.290E+01 0.104E+02 0.570E-02 -.184E-02 -.535E-03
0.693E+02 -.556E+02 -.103E+03 -.763E+02 0.526E+02 0.120E+03 0.691E+01 0.299E+01 -.175E+02 0.102E-01 -.233E-02 -.591E-03
0.600E+02 -.110E+03 0.243E+03 -.263E+02 0.101E+03 -.241E+03 -.338E+02 0.897E+01 -.155E+01 0.398E-02 -.147E-02 -.229E-02
0.229E+03 -.228E+03 -.521E+02 -.213E+03 0.261E+03 0.436E+02 -.159E+02 -.332E+02 0.846E+01 0.458E-03 -.998E-03 0.199E-02
-.234E+02 0.244E+02 0.289E+03 0.790E+01 -.530E+02 -.308E+03 0.155E+02 0.286E+02 0.185E+02 -.761E-02 -.143E-02 -.223E-02
-.198E+03 0.456E+02 -.830E+02 0.203E+03 -.438E+02 0.977E+02 -.543E+01 -.181E+01 -.146E+02 -.635E-02 0.606E-02 -.991E-02
-.810E+02 -.117E+03 0.249E+03 0.702E+02 0.840E+02 -.255E+03 0.108E+02 0.327E+02 0.555E+01 -.439E-02 -.209E-02 -.285E-02
-.305E+03 -.171E+03 -.276E+02 0.332E+03 0.157E+03 0.412E+01 -.263E+02 0.138E+02 0.235E+02 -.338E-02 0.129E-02 0.393E-03
-.142E+02 0.485E+02 -.621E+01 0.141E+02 -.501E+02 0.664E+01 0.965E-01 0.158E+01 -.425E+00 0.125E-01 0.709E-02 -.384E-02
0.925E+02 0.412E+02 -.201E+03 -.914E+02 -.565E+02 0.204E+03 -.112E+01 0.153E+02 -.322E+01 0.317E-02 0.340E-02 -.531E-02
-.500E+01 -.120E+03 0.633E+02 -.873E+01 0.120E+03 -.679E+02 0.137E+02 -.151E+00 0.472E+01 -.109E-01 -.155E-02 -.429E-02
-.324E+02 0.125E+03 0.345E+00 0.314E+02 -.126E+03 -.382E-01 0.107E+01 0.780E+00 -.164E+00 -.607E-02 0.286E-02 -.185E-01
-.640E+02 0.772E+02 -.210E+03 0.515E+02 -.823E+02 0.216E+03 0.133E+02 0.528E+01 -.523E+01 0.931E-02 0.681E-02 -.273E-02
-.689E+02 0.180E+03 0.993E+02 0.548E+02 -.182E+03 -.105E+03 0.139E+02 0.137E+01 0.607E+01 -.540E-02 0.518E-02 0.578E-03
0.431E+02 0.277E+02 -.719E+02 -.447E+02 -.304E+02 0.761E+02 0.163E+01 0.269E+01 -.421E+01 0.528E-03 -.192E-04 0.188E-03
0.819E+01 -.738E+02 -.427E+02 -.706E+01 0.786E+02 0.444E+02 -.113E+01 -.485E+01 -.178E+01 0.622E-03 -.262E-03 0.191E-03
0.445E+02 -.467E+02 0.772E+02 -.506E+02 0.501E+02 -.812E+02 0.612E+01 -.338E+01 0.394E+01 0.697E-03 -.314E-03 -.254E-03
0.257E+02 0.631E+02 -.495E+02 -.264E+02 -.654E+02 0.543E+02 0.719E+00 0.230E+01 -.481E+01 0.709E-03 0.438E-03 -.257E-03
-.372E+02 0.598E+02 0.337E+02 0.418E+02 -.617E+02 -.356E+02 -.466E+01 0.190E+01 0.197E+01 0.687E-03 0.572E-03 -.990E-04
0.486E+02 0.581E+02 0.411E+02 -.524E+02 -.598E+02 -.444E+02 0.386E+01 0.170E+01 0.327E+01 0.656E-03 0.187E-03 -.237E-03
0.710E+02 0.143E+02 0.469E+02 -.749E+02 -.137E+02 -.505E+02 0.388E+01 -.556E+00 0.367E+01 0.711E-05 -.656E-04 -.255E-03
0.559E+02 0.405E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.228E+01 0.179E+01 -.450E+01 -.157E-04 -.118E-03 0.481E-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 0.721E-03 -.222E-03 -.185E-03
0.635E+02 -.605E+02 0.931E+02 -.681E+02 0.646E+02 -.987E+02 0.458E+01 -.405E+01 0.565E+01 0.463E-03 -.112E-03 -.611E-03
0.112E+03 0.430E+00 -.449E+02 -.120E+03 -.232E+01 0.482E+02 0.737E+01 0.188E+01 -.336E+01 -.718E-03 -.128E-03 0.763E-03
-.135E+02 -.344E+02 0.482E+02 0.145E+02 0.352E+02 -.511E+02 -.102E+01 -.865E+00 0.286E+01 0.194E-02 -.102E-02 0.104E-02
0.699E+01 -.625E+02 -.270E+02 -.706E+01 0.650E+02 0.289E+02 0.594E-01 -.245E+01 -.190E+01 0.167E-02 -.132E-02 -.689E-03
-.154E+02 0.411E+02 -.850E+01 0.169E+02 -.432E+02 0.101E+02 -.148E+01 0.214E+01 -.160E+01 -.617E-03 0.325E-02 -.965E-03
-.806E+01 0.226E+02 0.556E+02 0.817E+01 -.234E+02 -.586E+02 -.116E+00 0.731E+00 0.299E+01 0.244E-03 0.253E-02 0.243E-02
0.251E+02 0.597E+02 -.144E+01 -.270E+02 -.617E+02 0.191E+00 0.194E+01 0.204E+01 0.125E+01 0.765E-03 0.137E-02 -.862E-03
-.180E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.146E+01 -.123E+01 0.824E-03 0.170E-02 -.151E-02
0.853E+02 -.191E+02 -.258E+02 -.920E+02 0.213E+02 0.246E+02 0.672E+01 -.223E+01 0.114E+01 -.783E-04 0.615E-03 -.636E-03
-.191E+02 -.435E+02 -.782E+02 0.225E+02 0.478E+02 0.830E+02 -.337E+01 -.424E+01 -.473E+01 0.778E-03 0.868E-03 -.113E-03
-.438E+02 -.385E+02 0.678E+02 0.486E+02 0.407E+02 -.727E+02 -.482E+01 -.216E+01 0.493E+01 -.529E-02 -.276E-02 0.470E-02
-.317E+01 -.540E+02 -.595E+02 0.429E+01 0.572E+02 0.658E+02 -.112E+01 -.320E+01 -.631E+01 -.142E-02 -.406E-02 -.688E-02
-.199E+02 -.101E+02 -.857E+02 0.194E+02 0.102E+02 0.909E+02 0.549E+00 -.944E-01 -.523E+01 -.100E-02 0.323E-04 0.742E-04
-.931E+02 0.162E+02 -.770E+01 0.980E+02 -.180E+02 0.685E+01 -.489E+01 0.181E+01 0.850E+00 -.906E-03 -.447E-04 -.406E-03
-.359E+02 -.621E+02 0.744E+02 0.389E+02 0.690E+02 -.773E+02 -.301E+01 -.685E+01 0.290E+01 -.102E-02 -.508E-03 -.364E-03
0.155E+02 -.382E+01 -.806E+02 -.155E+02 0.284E+01 0.859E+02 0.487E-01 0.979E+00 -.528E+01 -.914E-03 0.700E-04 -.855E-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 -.140E-02 0.923E-05 -.137E-02
0.415E+02 -.641E+02 -.965E+01 -.437E+02 0.689E+02 0.885E+01 0.215E+01 -.482E+01 0.801E+00 -.586E-03 -.119E-02 -.754E-03
0.113E+02 -.817E+02 0.140E+02 -.114E+02 0.866E+02 -.161E+02 0.165E+00 -.493E+01 0.214E+01 -.539E-03 -.275E-03 0.164E-03
0.447E+01 -.352E+02 -.734E+02 -.424E+01 0.357E+02 0.787E+02 -.229E+00 -.561E+00 -.532E+01 -.563E-03 -.884E-04 0.348E-03
0.623E+02 -.143E+02 -.426E+00 -.671E+02 0.120E+02 -.678E+00 0.474E+01 0.232E+01 0.111E+01 -.496E-03 -.441E-03 -.143E-04
-.354E+02 -.887E+02 0.867E+02 0.375E+02 0.949E+02 -.918E+02 -.207E+01 -.627E+01 0.505E+01 -.560E-03 -.459E-03 -.473E-03
-.370E+02 -.899E+02 -.712E+02 0.373E+02 0.959E+02 0.768E+02 -.347E+00 -.601E+01 -.568E+01 -.337E-03 0.228E-03 0.240E-03
-.458E+02 0.149E+02 0.511E+02 0.465E+02 -.151E+02 -.540E+02 -.716E+00 0.159E+00 0.298E+01 -.102E-02 0.885E-03 -.145E-03
-.707E+02 0.255E+02 -.192E+02 0.731E+02 -.263E+02 0.209E+02 -.244E+01 0.843E+00 -.170E+01 0.583E-03 0.592E-03 -.148E-02
0.379E+02 0.429E+02 -.417E+00 -.405E+02 -.442E+02 0.140E+01 0.263E+01 0.133E+01 -.978E+00 0.966E-05 0.907E-03 -.810E-04
0.760E+01 0.870E+00 0.517E+02 -.813E+01 0.907E+00 -.542E+02 0.543E+00 -.178E+01 0.249E+01 -.478E-03 0.927E-03 0.375E-03
0.386E+02 -.313E+01 -.269E+02 -.409E+02 0.511E+01 0.271E+02 0.232E+01 -.200E+01 -.196E+00 -.369E-02 0.159E-02 -.237E-02
0.191E+02 0.566E+02 -.247E+02 -.201E+02 -.594E+02 0.251E+02 0.110E+01 0.285E+01 -.383E+00 -.275E-02 -.145E-02 -.174E-02
-.277E+02 -.572E+02 -.552E+02 0.289E+02 0.635E+02 0.568E+02 -.131E+01 -.667E+01 -.169E+01 0.272E-02 0.155E-01 0.387E-02
-.745E+02 0.562E+02 -.450E+02 0.796E+02 -.599E+02 0.464E+02 -.547E+01 0.395E+01 -.150E+01 0.123E-01 -.814E-02 0.349E-02
-.699E+02 0.112E+02 0.647E+02 0.751E+02 -.962E+01 -.695E+02 -.516E+01 -.157E+01 0.479E+01 -.416E-02 -.246E-03 0.310E-02
-.347E+02 0.832E+02 -.333E+02 0.367E+02 -.888E+02 0.378E+02 -.196E+01 0.546E+01 -.438E+01 -.211E-02 0.399E-02 -.282E-02
-----------------------------------------------------------------------------------------------
0.388E+02 -.591E+02 -.328E+02 0.320E-12 0.298E-12 0.711E-13 -.388E+02 0.590E+02 0.330E+02 -.137E-01 0.463E-01 -.992E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15369 10.57563 4.64683 -0.010437 0.000319 -0.005120
7.71114 7.97031 3.91735 -0.013062 -0.002982 -0.000245
3.80489 9.14965 3.16714 -0.006042 0.001284 -0.001850
19.65444 12.74411 7.54154 0.009746 -0.014910 -0.000166
16.75762 11.58823 7.56655 0.022834 -0.020426 0.010629
18.15413 15.48583 7.54133 0.005108 0.001811 -0.001659
7.76976 9.83378 4.02037 0.071154 0.011006 0.048623
4.75129 10.74395 3.43350 -0.001404 0.001502 -0.005660
10.51517 10.81982 5.16276 0.057891 -0.014676 0.001779
13.18973 9.52695 5.16991 -0.008061 0.017125 0.014081
10.94823 8.47694 7.02965 -0.007155 0.028112 -0.025959
18.46961 11.46551 6.82699 -0.026028 0.051750 -0.023949
19.58144 14.47670 6.86970 -0.029055 -0.007245 -0.030263
19.37940 8.41438 6.77153 -0.015311 -0.027187 -0.071455
17.43341 6.38627 5.71350 0.036518 -0.111620 -0.085092
17.28011 7.30227 8.63756 -0.315191 -0.141648 -0.378706
8.14845 10.49194 2.55189 -0.021424 0.005474 -0.020682
8.97286 10.23974 5.08427 -0.095313 -0.025525 -0.044720
5.48363 11.25800 2.01682 0.013198 -0.012102 0.026991
3.69175 11.96654 3.84047 0.016325 0.003245 -0.004227
18.39260 11.63263 5.18190 0.005991 0.005362 0.021411
19.06347 9.97234 7.18816 0.016963 -0.026959 0.027229
19.45218 14.25993 5.21174 -0.003221 -0.003647 0.025475
21.00863 15.30546 7.10089 0.022659 0.049973 0.035730
11.55901 9.56203 5.78730 -0.010077 -0.000933 0.005909
10.07117 9.23054 8.31023 -0.039234 -0.023645 -0.030624
13.84939 11.12148 5.26081 -0.030306 -0.009486 0.060006
18.01960 7.36874 7.04083 0.049034 0.068531 0.123601
18.32866 7.67748 9.93254 0.792456 0.179073 0.494173
18.47958 5.12692 5.14971 -0.174453 0.219336 -0.060403
5.80479 10.00361 5.52396 0.003187 0.005768 0.001539
6.38942 11.59259 5.00815 0.001059 0.000224 -0.001619
7.38442 10.89872 2.09068 0.017820 -0.014040 0.009958
7.55570 7.50851 4.90393 -0.003439 0.003265 -0.000751
8.66258 7.58969 3.51582 0.001337 -0.002190 -0.001187
6.90788 7.63066 3.24555 0.001828 -0.004398 0.002275
3.01019 9.27482 2.41537 0.003976 0.000653 0.004113
3.33757 8.79515 4.09942 -0.002564 0.000395 -0.001587
4.47681 8.35323 2.81289 -0.002828 -0.000029 0.001137
4.92938 11.72318 1.37140 -0.021960 0.015607 -0.020858
2.84025 11.71807 4.22998 -0.014118 -0.006648 0.008091
11.00815 11.22033 3.81513 -0.001049 0.004829 0.002258
10.48110 11.99622 6.07853 -0.004531 0.008765 0.007570
13.90955 8.47840 5.95909 0.001491 -0.004641 -0.005104
13.25237 9.17919 3.71905 -0.001345 -0.006143 -0.011252
10.00469 7.49411 6.42308 0.002492 -0.002618 0.003162
12.13212 7.79106 7.61663 0.009237 -0.003476 0.007131
9.12239 9.55967 8.14236 0.023421 -0.011679 0.000184
10.54866 9.84145 8.96800 0.014324 0.025407 0.024187
14.53730 11.41966 4.57421 0.039360 0.011855 -0.034852
14.01959 11.56735 6.16049 -0.008960 -0.016937 -0.041556
19.53093 12.77313 8.63767 0.006604 0.006166 0.008169
20.67718 12.37061 7.35368 -0.002416 0.006003 -0.000416
18.76714 12.47700 4.85212 -0.010122 -0.011638 0.009295
16.75851 11.39252 8.64933 0.006269 0.004014 0.002142
16.10014 10.84594 7.08923 -0.006100 -0.006447 0.006971
16.32248 12.58526 7.39905 -0.005773 0.011245 -0.001727
18.13198 16.49387 7.09922 -0.001015 0.002456 0.001076
18.21569 15.59712 8.63538 0.001691 0.002642 -0.001118
17.19199 15.00298 7.31371 -0.003335 -0.000161 0.000348
19.69477 15.00704 4.64244 0.003189 0.006062 -0.006047
21.02017 16.00465 7.77321 0.000595 -0.029148 -0.031445
19.72386 8.31246 5.31829 0.003524 0.004496 0.033351
20.55519 8.00660 7.59345 0.000497 0.004409 0.009440
16.17855 5.74944 6.20723 0.000794 0.008296 0.005296
17.18703 7.24473 4.51966 0.008873 -0.004072 0.017822
16.16000 8.28644 8.73528 0.021005 -0.012171 0.009397
16.76475 5.91066 8.81539 0.029425 0.038323 0.008924
18.52952 8.65557 10.16815 -0.107727 -0.346554 -0.089019
19.15014 7.09351 10.14305 -0.419516 0.261323 -0.111314
19.21683 5.35176 4.48767 0.042814 0.000613 -0.034203
18.76350 4.37501 5.76642 0.057883 -0.150739 0.105362
-----------------------------------------------------------------------------------
total drift: -0.014569 -0.023367 0.030262
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5042704839 eV
energy without entropy= -383.5447088705 energy(sigma->0) = -383.51774995
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
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 0.332 1.958
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.905
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 3.212
28 0.974 2.196 0.006 3.176
29 0.963 2.232 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 0.166
50 0.161 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 0.158 0.004 0.000 0.162
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): 718.955
User time (sec): 644.663
System time (sec): 74.293
Elapsed time (sec): 721.292
Maximum memory used (kb): 1304640.
Average memory used (kb): N/A
Minor page faults: 379134
Major page faults: 0
Voluntary context switches: 12981