iterations/neb0_image01_iter14_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 01:11:37
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.349 0.560 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.362 0.451 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.454 0.544 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.593 0.323 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.529 0.365 0.464- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.516 0.223 0.269- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.330 0.527 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.404 0.602 0.417- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.225 0.510 0.555- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.169 0.427 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.221 0.362 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.356 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.577 0.234 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.654 0.476 0.461- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.645 0.585 0.598- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.615 0.611 0.409- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.333 0.587 0.608- 33 0.98 7 1.65
18 0.277 0.505 0.525- 9 1.64 7 1.65
19 0.406 0.646 0.513- 40 0.97 8 1.68
20 0.405 0.653 0.330- 41 0.97 8 1.66
21 0.617 0.307 0.495- 54 0.98 12 1.66
22 0.611 0.431 0.432- 14 1.65 12 1.65
23 0.592 0.195 0.387- 61 0.97 13 1.68
24 0.606 0.197 0.212- 62 0.97 13 1.67
25 0.205 0.432 0.587- 9 1.75 10 1.75 11 1.76
26 0.222 0.374 0.409- 48 1.02 49 1.02 11 1.72
27 0.122 0.476 0.672- 50 1.02 51 1.02 10 1.73
28 0.639 0.557 0.488- 14 1.73 16 1.75 15 1.76
29 0.626 0.592 0.299- 70 1.01 69 1.02 16 1.73
30 0.698 0.605 0.635- 71 1.02 72 1.02 15 1.72
31 0.349 0.519 0.372- 1 1.10
32 0.324 0.597 0.400- 1 1.10
33 0.357 0.619 0.595- 17 0.98
34 0.359 0.410 0.520- 2 1.10
35 0.349 0.433 0.633- 2 1.10
36 0.398 0.462 0.576- 2 1.10
37 0.485 0.572 0.410- 3 1.10
38 0.452 0.514 0.350- 3 1.10
39 0.455 0.510 0.469- 3 1.10
40 0.431 0.676 0.523- 19 0.97
41 0.433 0.662 0.301- 20 0.97
42 0.219 0.556 0.633- 9 1.49
43 0.199 0.537 0.478- 9 1.49
44 0.156 0.356 0.687- 10 1.49
45 0.192 0.452 0.761- 10 1.49
46 0.267 0.340 0.548- 11 1.49
47 0.188 0.308 0.543- 11 1.49
48 0.249 0.398 0.381- 26 1.02
49 0.194 0.385 0.375- 26 1.02
50 0.122 0.523 0.695- 27 1.02
51 0.099 0.470 0.622- 27 1.02
52 0.573 0.355 0.264- 4 1.10
53 0.628 0.328 0.291- 4 1.10
54 0.615 0.260 0.478- 21 0.98
55 0.510 0.398 0.419- 5 1.10
56 0.527 0.387 0.531- 5 1.10
57 0.512 0.316 0.466- 5 1.10
58 0.507 0.170 0.264- 6 1.10
59 0.507 0.247 0.205- 6 1.10
60 0.495 0.246 0.321- 6 1.10
61 0.595 0.147 0.384- 23 0.97
62 0.593 0.193 0.154- 24 0.97
63 0.676 0.447 0.542- 14 1.49
64 0.686 0.476 0.384- 14 1.49
65 0.618 0.647 0.605- 15 1.49
66 0.629 0.532 0.660- 15 1.49
67 0.565 0.610 0.417- 16 1.50
68 0.632 0.680 0.427- 16 1.49
69 0.610 0.553 0.269- 29 1.02
70 0.658 0.595 0.275- 29 1.01
71 0.719 0.567 0.653- 30 1.02
72 0.715 0.644 0.607- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.349250790 0.559860280 0.421640220
0.361869320 0.450906240 0.568087610
0.453580460 0.544430010 0.411175920
0.592703240 0.322778260 0.310232360
0.528658860 0.365073060 0.463824070
0.515843770 0.223063120 0.268727100
0.330164020 0.526823610 0.532672210
0.404468940 0.602020790 0.417366320
0.224898680 0.510480260 0.555356190
0.169298150 0.427480830 0.678646050
0.220932700 0.361757100 0.522769820
0.587921580 0.356311390 0.427217230
0.576740630 0.233693060 0.292337710
0.654298440 0.476191780 0.460882500
0.645256440 0.584901710 0.598325080
0.614826640 0.610929070 0.408976160
0.333495160 0.587139760 0.607913680
0.277290350 0.504952440 0.524700260
0.406146300 0.646344510 0.512524950
0.404822490 0.653083150 0.329705970
0.616536930 0.307270470 0.495266150
0.610578450 0.431399530 0.432232130
0.592059780 0.195061990 0.386580100
0.606454280 0.196674570 0.212486850
0.205332300 0.431742820 0.586790850
0.222146570 0.374273690 0.409227050
0.121786880 0.475828570 0.671521260
0.638801230 0.557251650 0.487987820
0.626036880 0.591629190 0.299084980
0.697975070 0.604663910 0.634678360
0.348825550 0.519449580 0.371590050
0.324313330 0.597015120 0.399631560
0.357241950 0.619281660 0.594881350
0.358540130 0.409906760 0.519597230
0.349200770 0.432850000 0.632597790
0.397582240 0.461902150 0.576367590
0.485371340 0.572054840 0.410394900
0.452183760 0.513822700 0.350222190
0.454548430 0.510232930 0.468602580
0.431323220 0.675761330 0.522810610
0.433152310 0.661690200 0.300848700
0.219205190 0.556162360 0.633331850
0.199464770 0.537080650 0.477612770
0.156427070 0.355769550 0.686796870
0.192349430 0.451818010 0.760540610
0.266855770 0.340088900 0.547708770
0.187800510 0.308370170 0.543126700
0.248598960 0.398171910 0.381257250
0.193654850 0.384847890 0.375207380
0.121606700 0.523425310 0.695226130
0.099125270 0.469835810 0.621701890
0.573281250 0.354534170 0.264291080
0.628027970 0.327899700 0.290649800
0.615001710 0.260118910 0.477739460
0.509522410 0.398056980 0.419283920
0.527432340 0.386506280 0.531370900
0.511869490 0.316155950 0.466180500
0.506534130 0.169946280 0.264078840
0.506588320 0.247218790 0.205354780
0.495425430 0.245954730 0.321477060
0.594741670 0.146714330 0.384328760
0.593266090 0.192688130 0.153715170
0.676313130 0.447426620 0.541532200
0.686004750 0.475794830 0.384225350
0.617762310 0.646997040 0.604952480
0.628918390 0.531948930 0.660006170
0.565083480 0.610117450 0.416602290
0.631877420 0.679743880 0.426973380
0.609605500 0.553277030 0.269322550
0.657521430 0.595176160 0.275091020
0.719468210 0.567445030 0.652511230
0.715039650 0.643850420 0.607407600
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)
0.34925079 0.55986028 0.42164022
0.36186932 0.45090624 0.56808761
0.45358046 0.54443001 0.41117592
0.59270324 0.32277826 0.31023236
0.52865886 0.36507306 0.46382407
0.51584377 0.22306312 0.26872710
0.33016402 0.52682361 0.53267221
0.40446894 0.60202079 0.41736632
0.22489868 0.51048026 0.55535619
0.16929815 0.42748083 0.67864605
0.22093270 0.36175710 0.52276982
0.58792158 0.35631139 0.42721723
0.57674063 0.23369306 0.29233771
0.65429844 0.47619178 0.46088250
0.64525644 0.58490171 0.59832508
0.61482664 0.61092907 0.40897616
0.33349516 0.58713976 0.60791368
0.27729035 0.50495244 0.52470026
0.40614630 0.64634451 0.51252495
0.40482249 0.65308315 0.32970597
0.61653693 0.30727047 0.49526615
0.61057845 0.43139953 0.43223213
0.59205978 0.19506199 0.38658010
0.60645428 0.19667457 0.21248685
0.20533230 0.43174282 0.58679085
0.22214657 0.37427369 0.40922705
0.12178688 0.47582857 0.67152126
0.63880123 0.55725165 0.48798782
0.62603688 0.59162919 0.29908498
0.69797507 0.60466391 0.63467836
0.34882555 0.51944958 0.37159005
0.32431333 0.59701512 0.39963156
0.35724195 0.61928166 0.59488135
0.35854013 0.40990676 0.51959723
0.34920077 0.43285000 0.63259779
0.39758224 0.46190215 0.57636759
0.48537134 0.57205484 0.41039490
0.45218376 0.51382270 0.35022219
0.45454843 0.51023293 0.46860258
0.43132322 0.67576133 0.52281061
0.43315231 0.66169020 0.30084870
0.21920519 0.55616236 0.63333185
0.19946477 0.53708065 0.47761277
0.15642707 0.35576955 0.68679687
0.19234943 0.45181801 0.76054061
0.26685577 0.34008890 0.54770877
0.18780051 0.30837017 0.54312670
0.24859896 0.39817191 0.38125725
0.19365485 0.38484789 0.37520738
0.12160670 0.52342531 0.69522613
0.09912527 0.46983581 0.62170189
0.57328125 0.35453417 0.26429108
0.62802797 0.32789970 0.29064980
0.61500171 0.26011891 0.47773946
0.50952241 0.39805698 0.41928392
0.52743234 0.38650628 0.53137090
0.51186949 0.31615595 0.46618050
0.50653413 0.16994628 0.26407884
0.50658832 0.24721879 0.20535478
0.49542543 0.24595473 0.32147706
0.59474167 0.14671433 0.38432876
0.59326609 0.19268813 0.15371517
0.67631313 0.44742662 0.54153220
0.68600475 0.47579483 0.38422535
0.61776231 0.64699704 0.60495248
0.62891839 0.53194893 0.66000617
0.56508348 0.61011745 0.41660229
0.63187742 0.67974388 0.42697338
0.60960550 0.55327703 0.26932255
0.65752143 0.59517616 0.27509102
0.71946821 0.56744503 0.65251123
0.71503965 0.64385042 0.60740760
position of ions in cartesian coordinates (Angst):
10.47752370 11.19720560 6.32460330
10.85607960 9.01812480 8.52131415
13.60741380 10.88860020 6.16763880
17.78109720 6.45556520 4.65348540
15.85976580 7.30146120 6.95736105
15.47531310 4.46126240 4.03090650
9.90492060 10.53647220 7.99008315
12.13406820 12.04041580 6.26049480
6.74696040 10.20960520 8.33034285
5.07894450 8.54961660 10.17969075
6.62798100 7.23514200 7.84154730
17.63764740 7.12622780 6.40825845
17.30221890 4.67386120 4.38506565
19.62895320 9.52383560 6.91323750
19.35769320 11.69803420 8.97487620
18.44479920 12.21858140 6.13464240
10.00485480 11.74279520 9.11870520
8.31871050 10.09904880 7.87050390
12.18438900 12.92689020 7.68787425
12.14467470 13.06166300 4.94558955
18.49610790 6.14540940 7.42899225
18.31735350 8.62799060 6.48348195
17.76179340 3.90123980 5.79870150
18.19362840 3.93349140 3.18730275
6.15996900 8.63485640 8.80186275
6.66439710 7.48547380 6.13840575
3.65360640 9.51657140 10.07281890
19.16403690 11.14503300 7.31981730
18.78110640 11.83258380 4.48627470
20.93925210 12.09327820 9.52017540
10.46476650 10.38899160 5.57385075
9.72939990 11.94030240 5.99447340
10.71725850 12.38563320 8.92322025
10.75620390 8.19813520 7.79395845
10.47602310 8.65700000 9.48896685
11.92746720 9.23804300 8.64551385
14.56114020 11.44109680 6.15592350
13.56551280 10.27645400 5.25333285
13.63645290 10.20465860 7.02903870
12.93969660 13.51522660 7.84215915
12.99456930 13.23380400 4.51273050
6.57615570 11.12324720 9.49997775
5.98394310 10.74161300 7.16419155
4.69281210 7.11539100 10.30195305
5.77048290 9.03636020 11.40810915
8.00567310 6.80177800 8.21563155
5.63401530 6.16740340 8.14690050
7.45796880 7.96343820 5.71885875
5.80964550 7.69695780 5.62811070
3.64820100 10.46850620 10.42839195
2.97375810 9.39671620 9.32552835
17.19843750 7.09068340 3.96436620
18.84083910 6.55799400 4.35974700
18.45005130 5.20237820 7.16609190
15.28567230 7.96113960 6.28925880
15.82297020 7.73012560 7.97056350
15.35608470 6.32311900 6.99270750
15.19602390 3.39892560 3.96118260
15.19764960 4.94437580 3.08032170
14.86276290 4.91909460 4.82215590
17.84225010 2.93428660 5.76493140
17.79798270 3.85376260 2.30572755
20.28939390 8.94853240 8.12298300
20.58014250 9.51589660 5.76338025
18.53286930 12.93994080 9.07428720
18.86755170 10.63897860 9.90009255
16.95250440 12.20234900 6.24903435
18.95632260 13.59487760 6.40460070
18.28816500 11.06554060 4.03983825
19.72564290 11.90352320 4.12636530
21.58404630 11.34890060 9.78766845
21.45118950 12.87700840 9.11111400
--------------------------------------------------------------------------------------------------------
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 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2384
Maximum index for augmentation-charges 4253 (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 : 306
total energy-change (2. order) : 0.1616766E+04 (-0.4227525E+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 = 14261.65243058
-Hartree energ DENC = -19780.20792899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60710103
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02160235
eigenvalues EBANDS = -934.11375588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.76619658 eV
energy without entropy = 1616.78779893 energy(sigma->0) = 1616.77339737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320588E+04 (-0.1243409E+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 = 14261.65243058
-Hartree energ DENC = -19780.20792899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60710103
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05098066
eigenvalues EBANDS = -2254.77408795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.17844753 eV
energy without entropy = 296.12746686 energy(sigma->0) = 296.16145397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542512E+03 (-0.6506945E+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 = 14261.65243058
-Hartree energ DENC = -19780.20792899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60710103
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01614078
eigenvalues EBANDS = -2908.99043521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.07273962 eV
energy without entropy = -358.08888040 energy(sigma->0) = -358.07811988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7544776E+02 (-0.7514453E+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 = 14261.65243058
-Hartree energ DENC = -19780.20792899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60710103
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03049327
eigenvalues EBANDS = -2984.45254369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52049561 eV
energy without entropy = -433.55098888 energy(sigma->0) = -433.53066003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1710460E+01 (-0.1707590E+01)
number of electron 183.9999971 magnetization
augmentation part 8.2947878 magnetization
Broyden mixing:
rms(total) = 0.42658E+01 rms(broyden)= 0.42632E+01
rms(prec ) = 0.44261E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -19780.20792899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60710103
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03069653
eigenvalues EBANDS = -2986.16320728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.23095594 eV
energy without entropy = -435.26165247 energy(sigma->0) = -435.24118811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4608448E+02 (-0.1504447E+02)
number of electron 183.9999969 magnetization
augmentation part 6.3967023 magnetization
Broyden mixing:
rms(total) = 0.20834E+01 rms(broyden)= 0.20826E+01
rms(prec ) = 0.21214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20207.22875960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95776628
PAW double counting = 10126.87843048 -9981.39665300
entropy T*S EENTRO = 0.04306139
eigenvalues EBANDS = -2533.29445422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14647250 eV
energy without entropy = -389.18953389 energy(sigma->0) = -389.16082630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3527870E+01 (-0.1241466E+01)
number of electron 183.9999969 magnetization
augmentation part 6.1029097 magnetization
Broyden mixing:
rms(total) = 0.10420E+01 rms(broyden)= 0.10417E+01
rms(prec ) = 0.10672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
1.2878 1.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20347.49529914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17958277
PAW double counting = 15032.72538707 -14887.96245856
entropy T*S EENTRO = 0.04496640
eigenvalues EBANDS = -2397.00491756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61860282 eV
energy without entropy = -385.66356923 energy(sigma->0) = -385.63359163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1451796E+01 (-0.2510211E+00)
number of electron 183.9999970 magnetization
augmentation part 6.1977986 magnetization
Broyden mixing:
rms(total) = 0.43199E+00 rms(broyden)= 0.43191E+00
rms(prec ) = 0.45082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
2.2570 1.0726 1.0726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20418.36783418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.19096522
PAW double counting = 17254.48324668 -17109.93196099
entropy T*S EENTRO = 0.02927605
eigenvalues EBANDS = -2328.46463547
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16680652 eV
energy without entropy = -384.19608257 energy(sigma->0) = -384.17656520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5546840E+00 (-0.1025165E+00)
number of electron 183.9999969 magnetization
augmentation part 6.1700088 magnetization
Broyden mixing:
rms(total) = 0.10956E+00 rms(broyden)= 0.10941E+00
rms(prec ) = 0.12925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3442
2.3023 1.1225 0.9760 0.9760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20498.46715444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.35181316
PAW double counting = 18913.35268273 -18769.09836957
entropy T*S EENTRO = 0.01874680
eigenvalues EBANDS = -2251.66397735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61212250 eV
energy without entropy = -383.63086930 energy(sigma->0) = -383.61837143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.7832824E-01 (-0.1372028E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1590739 magnetization
Broyden mixing:
rms(total) = 0.75810E-01 rms(broyden)= 0.75734E-01
rms(prec ) = 0.91989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
2.2273 1.4027 1.0401 1.0401 0.7286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20517.27175007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92237262
PAW double counting = 19010.09149538 -18865.80697769
entropy T*S EENTRO = 0.04183352
eigenvalues EBANDS = -2233.40490420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53379426 eV
energy without entropy = -383.57562778 energy(sigma->0) = -383.54773877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2522078E-01 (-0.3649089E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1560640 magnetization
Broyden mixing:
rms(total) = 0.53624E-01 rms(broyden)= 0.53593E-01
rms(prec ) = 0.68493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
2.2599 1.4104 1.2025 1.2025 0.9010 0.9010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20531.05374444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17884443
PAW double counting = 18989.99931847 -18845.65269268
entropy T*S EENTRO = 0.04593933
eigenvalues EBANDS = -2219.92037476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50857348 eV
energy without entropy = -383.55451281 energy(sigma->0) = -383.52388659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.6103284E-02 (-0.1327521E-01)
number of electron 183.9999969 magnetization
augmentation part 6.1530330 magnetization
Broyden mixing:
rms(total) = 0.93204E-01 rms(broyden)= 0.92909E-01
rms(prec ) = 0.10852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2860
2.3095 2.3095 1.1669 1.1669 0.9922 0.6465 0.4101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20545.99809937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48811049
PAW double counting = 19000.23268172 -18855.84824756
entropy T*S EENTRO = 0.04862701
eigenvalues EBANDS = -2205.31967866
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50247019 eV
energy without entropy = -383.55109720 energy(sigma->0) = -383.51867920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1608843E-01 (-0.2566522E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1537374 magnetization
Broyden mixing:
rms(total) = 0.45691E-01 rms(broyden)= 0.45015E-01
rms(prec ) = 0.55056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2571
2.4922 2.4922 1.1428 1.1428 0.9174 0.7956 0.7956 0.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20559.35602200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71508553
PAW double counting = 18977.24612209 -18832.81250108
entropy T*S EENTRO = 0.04734368
eigenvalues EBANDS = -2192.22054616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48638176 eV
energy without entropy = -383.53372545 energy(sigma->0) = -383.50216299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1924152E-02 (-0.9431185E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1523672 magnetization
Broyden mixing:
rms(total) = 0.42320E-01 rms(broyden)= 0.42283E-01
rms(prec ) = 0.50767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2919
2.9123 2.6485 1.1187 1.1187 1.0647 1.0647 0.7216 0.6526 0.3250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20567.43227193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83581940
PAW double counting = 18965.67207628 -18821.22351990
entropy T*S EENTRO = 0.04924886
eigenvalues EBANDS = -2184.28379480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48830591 eV
energy without entropy = -383.53755477 energy(sigma->0) = -383.50472220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3128753E-02 (-0.1266219E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1499131 magnetization
Broyden mixing:
rms(total) = 0.29252E-01 rms(broyden)= 0.29212E-01
rms(prec ) = 0.35433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2682
3.2304 2.5314 1.1739 1.1739 1.0655 1.0655 0.9901 0.5736 0.5736 0.3043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20577.93805480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97754731
PAW double counting = 18944.90122310 -18800.43573096
entropy T*S EENTRO = 0.04856355
eigenvalues EBANDS = -2173.93911904
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49143467 eV
energy without entropy = -383.53999822 energy(sigma->0) = -383.50762252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.7297627E-02 (-0.1734873E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1493018 magnetization
Broyden mixing:
rms(total) = 0.24846E-01 rms(broyden)= 0.24748E-01
rms(prec ) = 0.29375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2347
3.3302 2.4908 1.3501 1.3501 0.9341 0.9341 0.9470 0.9470 0.5763 0.4199
0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20583.04267924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02939597
PAW double counting = 18938.70609381 -18794.23776249
entropy T*S EENTRO = 0.04947964
eigenvalues EBANDS = -2168.89739617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49873229 eV
energy without entropy = -383.54821194 energy(sigma->0) = -383.51522551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6683986E-02 (-0.4926458E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1489990 magnetization
Broyden mixing:
rms(total) = 0.22975E-01 rms(broyden)= 0.22810E-01
rms(prec ) = 0.26624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2353
3.5553 2.4781 1.2726 1.2726 1.0700 1.0700 1.1200 0.7897 0.7897 0.6956
0.3082 0.4015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20586.40709346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05464265
PAW double counting = 18937.62785702 -18793.15997632
entropy T*S EENTRO = 0.04942744
eigenvalues EBANDS = -2165.56440979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50541628 eV
energy without entropy = -383.55484372 energy(sigma->0) = -383.52189209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8537071E-02 (-0.3632365E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1490161 magnetization
Broyden mixing:
rms(total) = 0.81417E-02 rms(broyden)= 0.80777E-02
rms(prec ) = 0.11433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
3.9437 2.4306 1.8938 1.0958 1.0958 1.0593 1.0593 1.0448 0.8190 0.8190
0.5943 0.3072 0.4080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20590.95288490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08170826
PAW double counting = 18933.02824701 -18788.55765627
entropy T*S EENTRO = 0.05163177
eigenvalues EBANDS = -2161.05913541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51395335 eV
energy without entropy = -383.56558512 energy(sigma->0) = -383.53116394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6688329E-02 (-0.1701015E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1489542 magnetization
Broyden mixing:
rms(total) = 0.14552E-01 rms(broyden)= 0.14522E-01
rms(prec ) = 0.16660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2964
4.4287 2.4411 2.2765 1.0132 1.0132 0.9786 0.9786 1.1127 0.9959 0.9959
0.6042 0.6042 0.3084 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20594.22978819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09823568
PAW double counting = 18931.52722272 -18787.05543344
entropy T*S EENTRO = 0.05156568
eigenvalues EBANDS = -2157.80658030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52064168 eV
energy without entropy = -383.57220736 energy(sigma->0) = -383.53783024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.4059685E-02 (-0.9637963E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1490207 magnetization
Broyden mixing:
rms(total) = 0.80393E-02 rms(broyden)= 0.80342E-02
rms(prec ) = 0.95893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3536
5.2031 2.5075 2.5075 1.1701 1.1701 1.0968 1.0756 1.0756 0.9454 0.9454
0.6464 0.6464 0.6037 0.3080 0.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20596.55920977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10852583
PAW double counting = 18928.72983865 -18784.25711096
entropy T*S EENTRO = 0.05175042
eigenvalues EBANDS = -2155.49263170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52470137 eV
energy without entropy = -383.57645179 energy(sigma->0) = -383.54195151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5508750E-02 (-0.3908212E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1486761 magnetization
Broyden mixing:
rms(total) = 0.72880E-02 rms(broyden)= 0.72875E-02
rms(prec ) = 0.85205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4242
5.9628 2.8008 2.4259 1.4108 1.4108 1.0429 1.0429 1.1896 1.0157 1.0157
0.7023 0.7023 0.6783 0.6783 0.4008 0.3081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20598.53665722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11435235
PAW double counting = 18930.05506466 -18785.58205080
entropy T*S EENTRO = 0.05164375
eigenvalues EBANDS = -2153.52669903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53021012 eV
energy without entropy = -383.58185387 energy(sigma->0) = -383.54742470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6029676E-02 (-0.5570844E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1487425 magnetization
Broyden mixing:
rms(total) = 0.39373E-02 rms(broyden)= 0.38723E-02
rms(prec ) = 0.45299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4357
6.3439 2.9227 2.4234 1.5317 1.5317 1.1208 1.1208 1.0143 1.0143 0.7752
0.7752 0.9237 0.9237 0.6383 0.6383 0.3081 0.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20599.74146837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10831790
PAW double counting = 18932.83093162 -18788.35696590
entropy T*S EENTRO = 0.05181846
eigenvalues EBANDS = -2152.32300967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53623979 eV
energy without entropy = -383.58805825 energy(sigma->0) = -383.55351261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3062736E-02 (-0.2008660E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1488275 magnetization
Broyden mixing:
rms(total) = 0.30221E-02 rms(broyden)= 0.30199E-02
rms(prec ) = 0.34830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
6.7372 3.1447 2.3120 1.6967 1.6967 1.0787 1.0787 1.1994 1.0990 1.0990
0.8692 0.8692 0.7711 0.6894 0.6894 0.6719 0.3081 0.4006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20600.17588878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10354128
PAW double counting = 18934.02435488 -18789.55002442
entropy T*S EENTRO = 0.05173930
eigenvalues EBANDS = -2151.88716098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53930253 eV
energy without entropy = -383.59104183 energy(sigma->0) = -383.55654896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2260547E-02 (-0.1232254E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1488384 magnetization
Broyden mixing:
rms(total) = 0.13908E-02 rms(broyden)= 0.13837E-02
rms(prec ) = 0.16581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
7.4026 3.5891 2.3763 2.3763 1.4154 1.4154 1.0794 1.0794 1.1173 1.1173
0.8112 0.8112 0.9780 0.7050 0.7050 0.7074 0.7074 0.3081 0.4006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20600.45801714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09956863
PAW double counting = 18934.53851881 -18790.06400874
entropy T*S EENTRO = 0.05164892
eigenvalues EBANDS = -2151.60340973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54156308 eV
energy without entropy = -383.59321200 energy(sigma->0) = -383.55877938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1502991E-02 (-0.6364996E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1487245 magnetization
Broyden mixing:
rms(total) = 0.13971E-02 rms(broyden)= 0.13926E-02
rms(prec ) = 0.15992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5631
7.7496 3.9759 2.3454 2.3454 1.5112 1.5112 1.0639 1.0639 1.1924 1.1924
0.8996 0.8996 1.0022 1.0022 0.7280 0.7280 0.6708 0.6708 0.3081 0.4006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20600.67145222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09733760
PAW double counting = 18934.89429354 -18790.41975508
entropy T*S EENTRO = 0.05160895
eigenvalues EBANDS = -2151.38923504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54306607 eV
energy without entropy = -383.59467502 energy(sigma->0) = -383.56026905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6310755E-03 (-0.3793945E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1486290 magnetization
Broyden mixing:
rms(total) = 0.72495E-03 rms(broyden)= 0.72313E-03
rms(prec ) = 0.88253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5632
7.8999 4.2203 2.4117 2.4117 1.5861 1.5861 1.1197 1.1197 1.1907 1.1907
0.9117 0.9117 0.9029 0.9029 0.9579 0.7031 0.7031 0.6946 0.6946 0.3081
0.4006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20600.75815165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09674246
PAW double counting = 18935.04166850 -18790.56728972
entropy T*S EENTRO = 0.05161252
eigenvalues EBANDS = -2151.30241545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54369714 eV
energy without entropy = -383.59530967 energy(sigma->0) = -383.56090132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3794241E-03 (-0.1518475E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1486506 magnetization
Broyden mixing:
rms(total) = 0.38975E-03 rms(broyden)= 0.38710E-03
rms(prec ) = 0.46889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6082
8.2172 4.6942 2.5698 2.5698 1.7931 1.7931 1.1596 1.1596 1.0067 1.0067
1.1316 1.1316 0.9284 0.9284 1.0189 0.7273 0.7273 0.7260 0.6908 0.6908
0.3081 0.4006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20600.75942341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09565946
PAW double counting = 18934.75076342 -18790.27628374
entropy T*S EENTRO = 0.05166908
eigenvalues EBANDS = -2151.30059754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54407657 eV
energy without entropy = -383.59574565 energy(sigma->0) = -383.56129959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2311318E-03 (-0.9452633E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1486673 magnetization
Broyden mixing:
rms(total) = 0.47933E-03 rms(broyden)= 0.47835E-03
rms(prec ) = 0.54685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6194
8.3629 4.8807 2.6412 2.6412 1.9328 1.9328 1.1277 1.1277 1.0414 1.0414
1.1107 1.1107 1.1136 0.8994 0.8994 0.9438 0.9438 0.7112 0.7112 0.6817
0.6817 0.3081 0.4006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20600.78829411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09538512
PAW double counting = 18934.62078649 -18790.14629575
entropy T*S EENTRO = 0.05169454
eigenvalues EBANDS = -2151.27172016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54430770 eV
energy without entropy = -383.59600224 energy(sigma->0) = -383.56153921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1070301E-03 (-0.3841555E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1486529 magnetization
Broyden mixing:
rms(total) = 0.20485E-03 rms(broyden)= 0.20400E-03
rms(prec ) = 0.24244E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6329
8.5272 5.2228 2.7087 2.7087 1.9123 1.9123 1.1769 1.1769 1.1294 1.1294
1.2495 1.0858 1.0858 0.9284 0.9284 0.9789 0.9789 0.8399 0.7135 0.7135
0.6870 0.6870 0.3081 0.4006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20600.81142949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09557138
PAW double counting = 18934.48324472 -18790.00881703
entropy T*S EENTRO = 0.05166007
eigenvalues EBANDS = -2151.24878055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54441473 eV
energy without entropy = -383.59607480 energy(sigma->0) = -383.56163475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6454629E-04 (-0.2772916E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1486406 magnetization
Broyden mixing:
rms(total) = 0.20303E-03 rms(broyden)= 0.20282E-03
rms(prec ) = 0.22934E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6323
8.6545 5.4058 2.9400 2.5856 1.8293 1.8293 1.4196 1.4196 1.1012 1.1012
1.1596 1.1596 0.9528 0.9528 1.0389 1.0389 0.8851 0.8851 0.9559 0.7097
0.7097 0.6822 0.6822 0.3081 0.4006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20600.81737633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09554631
PAW double counting = 18934.44444204 -18789.97004789
entropy T*S EENTRO = 0.05165414
eigenvalues EBANDS = -2151.24283372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54447927 eV
energy without entropy = -383.59613341 energy(sigma->0) = -383.56169732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3253161E-04 (-0.1289684E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1486425 magnetization
Broyden mixing:
rms(total) = 0.10236E-03 rms(broyden)= 0.10192E-03
rms(prec ) = 0.12473E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6677
8.7420 5.7063 3.2331 2.5973 2.1615 2.1615 1.3977 1.3977 1.1401 1.1401
1.2173 1.2173 0.9912 0.9912 1.1454 0.9377 0.9377 0.9340 0.9340 0.8772
0.7113 0.7113 0.6837 0.6837 0.3081 0.4006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20600.82387251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09553259
PAW double counting = 18934.42548229 -18789.95107503
entropy T*S EENTRO = 0.05166138
eigenvalues EBANDS = -2151.23637671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54451181 eV
energy without entropy = -383.59617319 energy(sigma->0) = -383.56173227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2942453E-04 (-0.1209216E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1486566 magnetization
Broyden mixing:
rms(total) = 0.80453E-04 rms(broyden)= 0.80357E-04
rms(prec ) = 0.91999E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6617
8.8356 5.9628 3.4450 2.3024 2.3024 1.8247 1.8247 1.4076 1.4076 1.1020
1.1020 1.1696 1.1696 1.0123 1.0123 0.9602 0.9602 0.3081 0.4006 0.8733
0.8733 0.9123 0.9123 0.7092 0.7092 0.6829 0.6829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20600.82346250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09541600
PAW double counting = 18934.36685715 -18789.89242705
entropy T*S EENTRO = 0.05166350
eigenvalues EBANDS = -2151.23672451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54454123 eV
energy without entropy = -383.59620473 energy(sigma->0) = -383.56176240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1085159E-04 (-0.4814437E-07)
number of electron 183.9999970 magnetization
augmentation part 6.1486582 magnetization
Broyden mixing:
rms(total) = 0.10417E-03 rms(broyden)= 0.10405E-03
rms(prec ) = 0.11623E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6819
8.8732 6.1531 3.7040 2.2466 2.2466 2.2286 2.2286 1.1339 1.1339 1.1841
1.1841 1.2891 1.1909 1.1909 0.9791 0.9791 0.3081 0.4006 0.9221 0.9221
0.9565 0.9565 0.9970 0.8934 0.7116 0.7116 0.6835 0.6835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20600.82361434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09544058
PAW double counting = 18934.38435412 -18789.90992536
entropy T*S EENTRO = 0.05166870
eigenvalues EBANDS = -2151.23661195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54455208 eV
energy without entropy = -383.59622078 energy(sigma->0) = -383.56177498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8888508E-05 (-0.3318591E-07)
number of electron 183.9999970 magnetization
augmentation part 6.1486582 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.65243058
-Hartree energ DENC = -20600.82630554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09551716
PAW double counting = 18934.38549973 -18789.91108380
entropy T*S EENTRO = 0.05166237
eigenvalues EBANDS = -2151.23398706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54456097 eV
energy without entropy = -383.59622334 energy(sigma->0) = -383.56178176
--------------------------------------------------------------------------------------------------------
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 -57.6063 2 -57.5323 3 -57.8983 4 -57.6697 5 -57.6033
6 -58.0164 7 -93.1801 8 -93.4695 9 -93.3271 10 -93.0499
11 -93.0025 12 -93.2095 13 -93.5768 14 -93.2219 15 -93.0130
16 -93.0282 17 -79.4799 18 -79.9390 19 -80.3978 20 -80.1567
21 -79.5344 22 -79.8653 23 -80.4956 24 -80.2709 25 -72.2255
26 -72.4034 27 -72.5477 28 -72.0667 29 -72.3570 30 -72.5296
31 -41.7113 32 -41.6311 33 -43.5436 34 -41.3441 35 -41.2908
36 -41.3724 37 -41.6849 38 -41.7070 39 -41.6616 40 -44.7574
41 -44.5865 42 -40.0862 43 -39.9875 44 -40.0496 45 -40.0442
46 -39.9549 47 -40.0363 48 -43.1111 49 -43.1235 50 -43.2387
51 -43.2474 52 -41.7952 53 -41.6996 54 -43.6056 55 -41.4284
56 -41.3647 57 -41.4420 58 -41.8015 59 -41.8518 60 -41.7845
61 -44.8059 62 -44.7027 63 -40.0048 64 -39.9432 65 -40.0691
66 -40.0302 67 -40.0122 68 -40.0119 69 -43.1242 70 -43.1346
71 -43.1863 72 -43.1865
E-fermi : -5.3947 XC(G=0): -1.0462 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0549 2.00000
2 -24.9135 2.00000
3 -24.4876 2.00000
4 -24.4106 2.00000
5 -24.2225 2.00000
6 -24.2186 2.00000
7 -23.6950 2.00000
8 -23.6910 2.00000
9 -20.7289 2.00000
10 -20.7001 2.00000
11 -20.5431 2.00000
12 -20.5319 2.00000
13 -19.7802 2.00000
14 -19.7208 2.00000
15 -17.3033 2.00000
16 -17.2085 2.00000
17 -16.8061 2.00000
18 -16.7279 2.00000
19 -16.4058 2.00000
20 -16.3510 2.00000
21 -13.7544 2.00000
22 -13.7046 2.00000
23 -13.4253 2.00000
24 -13.3404 2.00000
25 -13.0165 2.00000
26 -12.9302 2.00000
27 -12.5223 2.00000
28 -12.4134 2.00000
29 -12.3770 2.00000
30 -12.3608 2.00000
31 -11.7852 2.00000
32 -11.7733 2.00000
33 -11.6504 2.00000
34 -11.5912 2.00000
35 -11.5236 2.00000
36 -11.5144 2.00000
37 -10.6652 2.00000
38 -10.6560 2.00000
39 -10.2866 2.00000
40 -10.2152 2.00000
41 -10.0045 2.00000
42 -9.9731 2.00000
43 -9.8626 2.00000
44 -9.8441 2.00000
45 -9.7809 2.00000
46 -9.7684 2.00000
47 -9.6792 2.00000
48 -9.6140 2.00000
49 -9.4991 2.00000
50 -9.4660 2.00000
51 -9.3841 2.00000
52 -9.3365 2.00000
53 -9.2507 2.00000
54 -9.1980 2.00000
55 -9.1322 2.00000
56 -9.1120 2.00000
57 -8.8349 2.00000
58 -8.8209 2.00000
59 -8.7456 2.00000
60 -8.6613 2.00000
61 -8.6014 2.00000
62 -8.5144 2.00000
63 -8.2887 2.00000
64 -8.2452 2.00000
65 -8.1745 2.00000
66 -8.1616 2.00000
67 -8.0224 2.00000
68 -7.9861 2.00000
69 -7.8383 2.00000
70 -7.7802 2.00000
71 -7.6696 2.00000
72 -7.5951 2.00000
73 -7.4517 2.00000
74 -7.3647 2.00000
75 -7.2936 2.00000
76 -7.2880 2.00000
77 -7.2152 2.00000
78 -7.0791 2.00000
79 -7.0719 2.00000
80 -7.0456 2.00000
81 -6.8811 2.00000
82 -6.8120 2.00000
83 -6.7326 2.00000
84 -6.6379 2.00000
85 -6.3021 2.00000
86 -6.2138 2.00000
87 -6.0380 2.00005
88 -6.0132 2.00011
89 -5.6204 2.06766
90 -5.6174 2.06650
91 -5.5541 1.97850
92 -5.5260 1.88718
93 -0.9096 -0.00000
94 -0.7279 -0.00000
95 -0.4965 -0.00000
96 -0.4738 -0.00000
97 -0.3082 -0.00000
98 -0.2727 -0.00000
99 -0.0985 -0.00000
100 -0.0567 0.00000
101 0.0569 0.00000
102 0.1956 0.00000
103 0.2354 0.00000
104 0.2580 0.00000
105 0.3021 0.00000
106 0.3526 0.00000
107 0.3971 0.00000
108 0.4202 0.00000
109 0.4757 0.00000
110 0.4952 0.00000
111 0.5175 0.00000
112 0.5834 0.00000
113 0.5949 0.00000
114 0.6739 0.00000
115 0.7001 0.00000
116 0.7102 0.00000
117 0.7338 0.00000
118 0.7818 0.00000
119 0.7979 0.00000
120 0.8183 0.00000
121 0.8606 0.00000
122 0.8753 0.00000
123 0.9192 0.00000
124 0.9230 0.00000
125 0.9973 0.00000
126 1.0266 0.00000
127 1.0589 0.00000
128 1.0660 0.00000
129 1.0750 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
10.181 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.448 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.265 -3.079 0.019 -0.194 -0.116 0.002 -0.030 -0.018
-3.079 1.331 -0.013 0.156 0.085 -0.001 0.017 0.010
0.019 -0.013 1.593 -0.005 0.003 0.136 0.005 -0.006
-0.194 0.156 -0.005 1.600 -0.007 0.005 0.128 0.002
-0.116 0.085 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 2998.39493 5397.42788 5865.81725 961.95447 1029.15777 -825.05100
Hartree 5085.29904 7422.05078 8093.47403 727.90779 865.32682 -787.13824
E(xc) -724.01584 -723.56517 -724.03179 0.71916 0.39555 0.01049
Local -10063.98286-14782.19358-15963.91484 -1647.04502 -1881.06618 1624.82779
n-local -63.45869 -63.62909 -66.39455 0.29718 0.70753 1.17588
augment 10.07867 9.32739 11.91747 -2.14191 -0.62678 -0.49825
Kinetic 2733.81223 2716.50883 2758.72109 -41.42462 -13.76231 -13.14378
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1097763 -11.3102130 -11.6486065 0.2670515 0.1323978 0.1828873
in kB -1.9777591 -2.0134408 -2.0736815 0.0475404 0.0235694 0.0325575
external PRESSURE = -2.0216271 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
-----------------------------------------------------------------------------------------------
0.821E+02 -.150E+02 0.117E+03 -.807E+02 0.148E+02 -.113E+03 -.135E+01 0.185E+00 -.338E+01 0.747E-04 -.300E-04 -.216E-04
-.323E+02 0.124E+03 -.749E+02 0.305E+02 -.122E+03 0.741E+02 0.172E+01 -.246E+01 0.787E+00 0.818E-04 -.543E-05 0.898E-04
-.592E+02 0.172E+02 0.418E+02 0.570E+02 -.154E+02 -.415E+02 0.226E+01 -.178E+01 -.363E+00 0.454E-04 -.178E-04 -.259E-05
-.584E+02 -.111E+02 0.121E+03 0.573E+02 0.964E+01 -.117E+03 0.112E+01 0.148E+01 -.325E+01 -.638E-04 0.234E-04 0.290E-04
0.984E+02 0.326E+02 -.638E+02 -.954E+02 -.327E+02 0.629E+02 -.308E+01 0.129E+00 0.829E+00 -.575E-04 0.282E-04 0.528E-04
0.121E+03 0.837E+02 0.696E+02 -.119E+03 -.834E+02 -.688E+02 -.294E+01 -.224E+00 -.840E+00 0.569E-05 0.839E-04 0.368E-04
0.584E+01 0.214E+02 -.106E+01 -.222E+01 -.216E+02 0.987E+00 -.357E+01 0.179E+00 0.706E-01 0.813E-04 -.339E-04 0.626E-05
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0.171E+03 -.127E+03 -.121E+02 -.173E+03 0.129E+03 0.127E+02 0.236E+01 -.206E+01 -.608E+00 0.388E-04 -.465E-04 -.388E-04
0.889E+02 0.755E+02 -.134E+03 -.893E+02 -.764E+02 0.136E+03 0.383E+00 0.889E+00 -.222E+01 0.269E-03 -.110E-03 -.238E-04
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0.104E+02 0.330E+02 0.657E+01 -.127E+02 -.354E+02 -.683E+01 0.223E+01 0.237E+01 0.249E+00 -.591E-04 0.279E-04 0.515E-04
0.176E+02 0.478E+02 0.751E+02 -.200E+02 -.458E+02 -.760E+02 0.243E+01 -.200E+01 0.940E+00 -.192E-04 0.397E-04 0.443E-04
-.224E+03 0.141E+02 -.186E+02 0.227E+03 -.141E+02 0.194E+02 -.333E+01 0.318E-01 -.842E+00 -.840E-06 -.153E-03 0.185E-04
-.110E+02 -.715E+02 -.132E+03 0.985E+01 0.719E+02 0.134E+03 0.879E+00 -.442E+00 -.222E+01 0.152E-03 0.103E-03 0.226E-03
-.633E+01 -.170E+03 0.176E+02 0.556E+01 0.172E+03 -.188E+02 0.838E+00 -.160E+01 0.939E+00 -.160E-03 0.765E-04 -.283E-05
0.103E+03 -.185E+03 -.274E+03 -.128E+03 0.184E+03 0.303E+03 0.251E+02 0.155E+01 -.286E+02 0.148E-03 -.734E-04 0.760E-04
0.139E+03 -.417E+01 0.489E+02 -.138E+03 -.570E+01 -.599E+02 -.985E+00 0.987E+01 0.110E+02 0.688E-04 -.342E-04 -.556E-05
-.226E+02 -.246E+03 -.158E+03 -.660E+01 0.238E+03 0.175E+03 0.292E+02 0.794E+01 -.172E+02 0.182E-03 -.694E-04 0.437E-04
0.688E+02 -.227E+03 0.238E+03 -.104E+03 0.239E+03 -.245E+03 0.355E+02 -.119E+02 0.696E+01 0.872E-04 -.210E-03 0.664E-04
-.212E+03 0.139E+03 -.254E+03 0.230E+03 -.122E+03 0.283E+03 -.179E+02 -.173E+02 -.290E+02 -.921E-04 -.139E-04 0.735E-04
-.774E+02 -.569E+02 0.219E+02 0.651E+02 0.679E+02 -.282E+02 0.123E+02 -.111E+02 0.634E+01 -.115E-03 0.377E-04 0.572E-04
-.898E+02 0.248E+03 -.141E+03 0.946E+02 -.223E+03 0.166E+03 -.484E+01 -.246E+02 -.250E+02 -.471E-04 0.688E-04 0.105E-03
-.199E+03 0.179E+03 0.203E+03 0.232E+03 -.189E+03 -.189E+03 -.334E+02 0.104E+02 -.143E+02 -.499E-04 0.719E-04 0.937E-04
0.125E+03 0.628E+02 -.540E+02 -.125E+03 -.643E+02 0.546E+02 -.315E+00 0.158E+01 -.646E+00 0.184E-03 -.639E-04 -.100E-03
0.990E+02 0.131E+03 0.161E+03 -.966E+02 -.146E+03 -.159E+03 -.237E+01 0.151E+02 -.265E+01 0.179E-04 -.905E-04 -.650E-04
0.205E+03 -.311E+02 -.701E+02 -.204E+03 0.214E+02 0.794E+02 -.302E+00 0.961E+01 -.934E+01 0.386E-05 0.384E-04 -.154E-03
-.103E+03 -.915E+02 -.403E+02 0.104E+03 0.924E+02 0.401E+02 -.589E+00 -.917E+00 0.271E+00 0.237E-04 0.337E-04 0.206E-03
-.778E+02 -.123E+03 0.175E+03 0.698E+02 0.136E+03 -.175E+03 0.786E+01 -.136E+02 0.532E-01 -.924E-04 -.921E-04 -.554E-05
-.170E+03 -.907E+02 -.125E+03 0.160E+03 0.945E+02 0.136E+03 0.104E+02 -.371E+01 -.106E+02 -.901E-04 0.131E-04 0.398E-04
0.182E+02 0.434E+02 0.689E+02 -.183E+02 -.472E+02 -.725E+02 0.113E+00 0.384E+01 0.361E+01 0.168E-04 -.765E-05 -.154E-04
0.640E+02 -.534E+02 0.447E+02 -.676E+02 0.569E+02 -.463E+02 0.359E+01 -.352E+01 0.162E+01 0.154E-04 -.124E-04 -.500E-05
-.404E+02 -.847E+02 -.282E+02 0.462E+02 0.901E+02 0.268E+02 -.582E+01 -.541E+01 0.144E+01 0.468E-04 0.109E-04 0.810E-05
0.830E+00 0.711E+02 0.275E+02 -.131E+01 -.752E+02 -.310E+02 0.482E+00 0.404E+01 0.351E+01 0.153E-04 -.944E-05 0.409E-05
0.114E+02 0.432E+02 -.715E+02 -.132E+02 -.450E+02 0.762E+02 0.184E+01 0.179E+01 -.474E+01 0.150E-04 -.106E-04 0.505E-04
-.551E+02 0.148E+02 -.294E+02 0.603E+02 -.138E+02 0.300E+02 -.522E+01 -.102E+01 -.653E+00 0.401E-04 0.248E-05 0.282E-04
-.543E+02 -.330E+02 0.750E+01 0.589E+02 0.356E+02 -.754E+01 -.468E+01 -.261E+01 0.416E-01 -.104E-04 -.129E-04 0.616E-05
-.293E+01 0.346E+02 0.635E+02 0.277E+01 -.376E+02 -.680E+02 0.166E+00 0.300E+01 0.444E+01 0.864E-05 0.602E-06 -.424E-05
-.131E+02 0.364E+02 -.408E+02 0.133E+02 -.398E+02 0.450E+02 -.194E+00 0.337E+01 -.421E+01 0.132E-04 0.760E-05 0.310E-05
-.748E+02 -.905E+02 -.353E+02 0.812E+02 0.956E+02 0.368E+02 -.637E+01 -.511E+01 -.152E+01 0.381E-04 -.693E-05 0.187E-04
-.748E+02 -.467E+02 0.707E+02 0.820E+02 0.483E+02 -.746E+02 -.715E+01 -.162E+01 0.389E+01 0.109E-04 -.457E-04 0.159E-04
0.290E+02 -.470E+02 -.378E+02 -.293E+02 0.489E+02 0.402E+02 0.305E+00 -.193E+01 -.241E+01 0.261E-04 0.262E-05 0.668E-05
0.511E+02 -.357E+02 0.375E+02 -.527E+02 0.368E+02 -.400E+02 0.158E+01 -.111E+01 0.242E+01 0.130E-05 -.110E-04 -.207E-04
0.317E+02 0.505E+02 -.233E+02 -.326E+02 -.535E+02 0.236E+02 0.819E+00 0.299E+01 -.286E+00 0.379E-04 -.205E-04 -.934E-05
0.160E+01 -.344E+01 -.554E+02 -.151E+00 0.444E+01 0.580E+02 -.144E+01 -.990E+00 -.256E+01 0.708E-04 -.820E-05 0.221E-04
-.191E+02 0.490E+02 -.137E+02 0.219E+02 -.499E+02 0.145E+02 -.284E+01 0.908E+00 -.781E+00 0.752E-05 0.503E-06 -.342E-05
0.389E+02 0.563E+02 -.503E+01 -.410E+02 -.585E+02 0.566E+01 0.205E+01 0.225E+01 -.631E+00 0.200E-04 0.811E-05 -.256E-04
-.360E+02 -.110E+02 0.613E+02 0.417E+02 0.144E+02 -.643E+02 -.566E+01 -.329E+01 0.300E+01 -.812E-04 -.524E-04 0.323E-04
0.826E+02 0.115E+01 0.624E+02 -.887E+02 0.240E+00 -.660E+02 0.602E+01 -.139E+01 0.364E+01 0.946E-04 -.213E-04 0.498E-04
0.328E+02 -.778E+02 -.370E+02 -.329E+02 0.845E+02 0.396E+02 0.680E-01 -.674E+01 -.262E+01 -.700E-06 0.104E-03 0.157E-04
0.827E+02 0.407E+01 0.468E+02 -.876E+02 -.496E+01 -.520E+02 0.486E+01 0.892E+00 0.523E+01 -.777E-04 -.324E-05 -.107E-03
0.211E+02 -.355E+02 0.665E+02 -.238E+02 0.386E+02 -.698E+02 0.273E+01 -.306E+01 0.329E+01 -.219E-04 0.144E-04 0.309E-07
-.815E+02 -.523E+01 0.434E+02 0.865E+02 0.574E+01 -.448E+02 -.507E+01 -.515E+00 0.143E+01 -.183E-04 0.356E-05 0.950E-05
-.302E+02 0.100E+03 -.195E+02 0.300E+02 -.108E+03 0.175E+02 0.252E+00 0.780E+01 0.200E+01 -.117E-04 0.852E-05 0.161E-04
0.449E+02 -.227E+02 0.288E+02 -.477E+02 0.260E+02 -.320E+02 0.282E+01 -.323E+01 0.322E+01 -.899E-05 0.705E-05 0.811E-05
0.176E+02 -.108E+02 -.726E+02 -.178E+02 0.129E+02 0.776E+02 0.197E+00 -.209E+01 -.496E+01 -.164E-04 0.458E-05 0.167E-04
0.480E+02 0.586E+02 -.201E+02 -.505E+02 -.633E+02 0.204E+02 0.248E+01 0.474E+01 -.229E+00 -.249E-05 0.162E-04 0.175E-04
0.379E+02 0.742E+02 0.153E+02 -.393E+02 -.794E+02 -.156E+02 0.142E+01 0.518E+01 0.339E+00 0.725E-05 0.288E-04 0.927E-05
0.370E+02 -.890E+01 0.669E+02 -.384E+02 0.112E+02 -.715E+02 0.142E+01 -.233E+01 0.459E+01 -.304E-05 0.256E-04 0.273E-05
0.593E+02 0.108E+01 -.250E+02 -.624E+02 0.114E+01 0.289E+02 0.305E+01 -.223E+01 -.386E+01 0.232E-05 0.223E-04 0.986E-05
-.209E+02 0.125E+03 -.139E+02 0.217E+02 -.134E+03 0.138E+02 -.777E+00 0.825E+01 0.907E-01 -.664E-05 0.260E-04 0.220E-04
0.167E+02 0.293E+02 0.111E+03 -.198E+02 -.301E+02 -.118E+03 0.317E+01 0.804E+00 0.762E+01 -.582E-05 0.134E-04 0.176E-04
-.553E+02 0.218E+02 -.396E+02 0.566E+02 -.230E+02 0.421E+02 -.136E+01 0.125E+01 -.248E+01 0.631E-05 0.443E-05 0.120E-04
-.680E+02 0.237E+01 0.333E+02 0.700E+02 -.238E+01 -.357E+02 -.197E+01 0.147E-01 0.237E+01 0.505E-05 -.537E-05 0.138E-04
0.119E+02 -.501E+02 -.261E+02 -.136E+02 0.527E+02 0.264E+02 0.169E+01 -.254E+01 -.261E+00 0.344E-05 -.115E-04 0.129E-04
0.281E+01 0.150E+02 -.514E+02 -.384E+01 -.172E+02 0.534E+02 0.104E+01 0.220E+01 -.194E+01 -.591E-06 0.197E-04 -.495E-05
0.264E+02 -.304E+02 0.116E+01 -.294E+02 0.304E+02 -.912E+00 0.299E+01 0.235E-01 -.231E+00 -.274E-04 -.447E-05 0.173E-04
-.226E+02 -.633E+02 0.691E+00 0.236E+02 0.662E+02 -.147E+00 -.103E+01 -.285E+01 -.529E+00 -.149E-04 -.103E-04 0.302E-04
0.211E+02 0.344E+02 0.651E+02 -.247E+02 -.399E+02 -.684E+02 0.357E+01 0.539E+01 0.323E+01 -.371E-04 -.235E-04 -.121E-04
-.887E+02 -.240E+02 0.531E+02 0.956E+02 0.246E+02 -.558E+02 -.675E+01 -.597E+00 0.264E+01 -.164E-05 -.152E-04 0.278E-05
-.774E+02 0.418E+02 -.377E+02 0.818E+02 -.469E+02 0.396E+02 -.448E+01 0.518E+01 -.197E+01 -.724E-04 0.789E-04 -.344E-04
-.664E+02 -.721E+02 0.136E+02 0.699E+02 0.774E+02 -.163E+02 -.354E+01 -.550E+01 0.275E+01 -.613E-04 -.869E-04 0.496E-04
-----------------------------------------------------------------------------------------------
-.430E+02 0.224E+02 0.915E+02 -.142E-13 0.000E+00 0.853E-13 0.430E+02 -.224E+02 -.915E+02 0.761E-03 -.412E-03 0.979E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47752 11.19721 6.32460 0.001343 0.004081 -0.001180
10.85608 9.01812 8.52131 -0.005873 -0.000621 0.003021
13.60741 10.88860 6.16764 -0.001366 -0.000312 -0.003848
17.78110 6.45557 4.65349 -0.003512 -0.008595 0.004163
15.85977 7.30146 6.95736 -0.001176 -0.004116 0.006312
15.47531 4.46126 4.03091 -0.000714 -0.003089 0.002035
9.90492 10.53647 7.99008 0.055452 0.018537 0.001667
12.13407 12.04042 6.26049 0.009303 0.004345 0.002807
6.74696 10.20961 8.33034 0.056360 0.010821 -0.022020
5.07894 8.54962 10.17969 0.001165 -0.005307 0.017638
6.62798 7.23514 7.84155 0.007759 -0.010283 0.002422
17.63765 7.12623 6.40826 0.005791 0.043865 -0.012876
17.30222 4.67386 4.38507 -0.002276 0.015279 0.002975
19.62895 9.52384 6.91324 0.007455 0.041622 -0.011473
19.35769 11.69803 8.97488 -0.224190 -0.071918 -0.082002
18.44480 12.21858 6.13464 0.063773 -0.030129 -0.219512
10.00485 11.74280 9.11871 -0.035600 -0.034693 0.005818
8.31871 10.09905 7.87050 -0.085321 -0.010576 0.010820
12.18439 12.92689 7.68787 -0.022072 -0.018073 0.000466
12.14467 13.06166 4.94559 -0.028083 -0.004239 0.026911
18.49611 6.14541 7.42899 0.002263 -0.029095 0.003527
18.31735 8.62799 6.48348 -0.027805 -0.041277 0.000397
17.76179 3.90124 5.79870 0.004829 -0.006827 0.005563
18.19363 3.93349 3.18730 -0.001772 -0.008953 -0.022882
6.15997 8.63486 8.80186 -0.005536 0.006549 -0.001459
6.66440 7.48547 6.13841 -0.024210 0.009043 -0.003021
3.65361 9.51657 10.07282 -0.006942 -0.009700 -0.020337
19.16404 11.14503 7.31982 0.039843 0.007665 0.073999
18.78111 11.83258 4.48627 -0.194511 0.082921 0.237844
20.93925 12.09328 9.52018 0.322691 0.068890 -0.001062
10.46477 10.38899 5.57385 -0.000405 -0.005808 -0.003941
9.72940 11.94030 5.99447 -0.004342 -0.004583 -0.000403
10.71726 12.38563 8.92322 0.027244 0.019812 -0.011465
10.75620 8.19814 7.79396 0.001502 -0.004311 0.001168
10.47602 8.65700 9.48897 0.002820 -0.002892 0.001925
11.92747 9.23804 8.64551 -0.006595 0.000794 -0.002010
14.56114 11.44110 6.15592 -0.001555 0.000525 0.001842
13.56551 10.27645 5.25333 0.004200 -0.002640 -0.001869
13.63645 10.20466 7.02904 -0.002503 0.004501 -0.001334
12.93970 13.51523 7.84216 0.012888 0.013252 -0.000379
12.99457 13.23380 4.51273 0.022020 0.003201 -0.015295
6.57616 11.12325 9.49998 -0.005512 -0.001193 0.003761
5.98394 10.74161 7.16419 -0.009142 -0.000928 -0.004182
4.69281 7.11539 10.30195 -0.000986 0.002052 0.003351
5.77048 9.03636 11.40811 0.004127 0.002957 -0.004002
8.00567 6.80178 8.21563 -0.001256 0.000525 -0.002413
5.63402 6.16740 8.14690 -0.002674 -0.002292 -0.003792
7.45797 7.96344 5.71886 0.007552 0.005576 -0.008692
5.80965 7.69696 5.62811 0.009272 0.002130 0.000742
3.64820 10.46851 10.42839 0.000667 0.013071 0.002294
2.97376 9.39672 9.32553 0.011459 0.005151 0.016314
17.19844 7.09068 3.96437 0.000614 0.004085 -0.001157
18.84084 6.55799 4.35975 0.003090 0.001729 -0.001160
18.45005 5.20238 7.16609 0.001829 0.018778 0.003680
15.28567 7.96114 6.28926 -0.000762 0.006428 -0.002960
15.82297 7.73013 7.97056 -0.000888 -0.000299 -0.004798
15.35608 6.32312 6.99271 -0.001184 0.003877 -0.004417
15.19602 3.39893 3.96118 0.003144 -0.003320 0.002915
15.19765 4.94438 3.08032 -0.002188 -0.002262 0.003798
14.86276 4.91909 4.82216 0.000451 -0.002944 0.003730
17.84225 2.93429 5.76493 0.007604 0.005663 -0.002214
17.79798 3.85376 2.30573 0.008588 0.003843 0.014945
20.28939 8.94853 8.12298 0.005188 -0.002956 0.003410
20.58014 9.51590 5.76338 0.004331 -0.002658 -0.000770
18.53287 12.93994 9.07429 0.015036 0.001227 0.005458
18.86755 10.63898 9.90009 0.009563 -0.004557 0.017677
16.95250 12.20235 6.24903 0.002083 0.002461 0.011976
18.95632 13.59488 6.40460 -0.002190 -0.002241 0.014837
18.28817 11.06554 4.03984 -0.038554 -0.064894 -0.033361
19.72564 11.90352 4.12637 0.165312 0.005485 -0.058929
21.58405 11.34890 9.78767 -0.076511 0.080060 -0.021686
21.45119 12.87701 9.11111 -0.080406 -0.112220 0.070693
-----------------------------------------------------------------------------------
total drift: -0.000656 0.027652 0.000561
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5445609704 eV
energy without entropy= -383.5962233376 energy(sigma->0) = -383.56178176
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.671 1.504 0.017 2.193
4 0.672 1.492 0.013 2.177
5 0.672 1.504 0.017 2.193
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.960
8 0.672 0.959 0.316 1.947
9 0.675 0.964 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.680 0.981 0.235 1.896
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.984 0.239 1.902
16 0.679 0.977 0.238 1.893
17 1.244 2.948 0.011 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.199
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.962 2.241 0.014 3.216
30 0.965 2.231 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
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 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 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 0.149 0.006 0.000 0.155
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 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 309.072
User time (sec): 304.137
System time (sec): 4.935
Elapsed time (sec): 309.254
Maximum memory used (kb): 2906632.
Average memory used (kb): N/A
Minor page faults: 256599
Major page faults: 0
Voluntary context switches: 3411