iterations/neb0_image04_iter8_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 00:39:19
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 0.355 0.545 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.367 0.436 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.459 0.530 0.412- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.587 0.337 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.523 0.379 0.463- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.510 0.238 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.336 0.512 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.410 0.588 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.231 0.496 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.175 0.413 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.226 0.347 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.582 0.371 0.426- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.571 0.248 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.491 0.460- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.640 0.599 0.597- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.609 0.625 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.339 0.573 0.609- 33 0.98 7 1.65
18 0.283 0.490 0.526- 9 1.64 7 1.65
19 0.412 0.632 0.513- 40 0.97 8 1.68
20 0.410 0.639 0.330- 41 0.97 8 1.66
21 0.611 0.322 0.494- 54 0.98 12 1.66
22 0.605 0.446 0.431- 14 1.65 12 1.65
23 0.586 0.209 0.386- 61 0.97 13 1.68
24 0.601 0.211 0.212- 62 0.97 13 1.67
25 0.211 0.417 0.588- 9 1.75 10 1.75 11 1.76
26 0.228 0.360 0.410- 49 1.02 48 1.02 11 1.72
27 0.127 0.461 0.672- 50 1.02 51 1.02 10 1.73
28 0.633 0.572 0.487- 14 1.73 16 1.75 15 1.76
29 0.620 0.606 0.298- 69 1.02 70 1.02 16 1.72
30 0.693 0.619 0.634- 72 1.01 71 1.01 15 1.73
31 0.354 0.505 0.372- 1 1.10
32 0.330 0.583 0.400- 1 1.10
33 0.363 0.605 0.596- 17 0.98
34 0.364 0.395 0.520- 2 1.10
35 0.355 0.418 0.633- 2 1.10
36 0.403 0.447 0.577- 2 1.10
37 0.491 0.558 0.411- 3 1.10
38 0.458 0.499 0.351- 3 1.10
39 0.460 0.496 0.469- 3 1.10
40 0.437 0.661 0.524- 19 0.97
41 0.439 0.647 0.302- 20 0.97
42 0.225 0.542 0.634- 9 1.49
43 0.205 0.523 0.478- 9 1.49
44 0.162 0.341 0.688- 10 1.49
45 0.198 0.437 0.761- 10 1.49
46 0.272 0.326 0.549- 11 1.49
47 0.193 0.294 0.544- 11 1.49
48 0.254 0.384 0.382- 26 1.02
49 0.199 0.370 0.376- 26 1.02
50 0.127 0.509 0.696- 27 1.02
51 0.105 0.455 0.622- 27 1.02
52 0.568 0.369 0.263- 4 1.10
53 0.623 0.342 0.290- 4 1.10
54 0.609 0.275 0.477- 21 0.98
55 0.504 0.412 0.419- 5 1.10
56 0.522 0.401 0.530- 5 1.10
57 0.506 0.331 0.465- 5 1.10
58 0.501 0.184 0.263- 6 1.10
59 0.501 0.262 0.205- 6 1.10
60 0.490 0.260 0.321- 6 1.10
61 0.589 0.161 0.384- 23 0.97
62 0.588 0.207 0.153- 24 0.97
63 0.671 0.462 0.541- 14 1.49
64 0.680 0.490 0.383- 14 1.49
65 0.612 0.662 0.604- 15 1.49
66 0.623 0.546 0.659- 15 1.49
67 0.560 0.625 0.416- 16 1.50
68 0.626 0.694 0.426- 16 1.49
69 0.604 0.568 0.268- 29 1.02
70 0.652 0.610 0.274- 29 1.02
71 0.714 0.582 0.652- 30 1.01
72 0.709 0.658 0.607- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.354803920 0.545432890 0.422454000
0.367395190 0.436468370 0.568889640
0.458999320 0.530160240 0.411924670
0.587176500 0.337249350 0.309434700
0.523235000 0.379295440 0.463092310
0.510330830 0.237543950 0.267913830
0.335736690 0.512430850 0.533472860
0.409992490 0.587648920 0.418232070
0.230519690 0.496007620 0.556131580
0.174829560 0.413002940 0.679459270
0.226448050 0.347277360 0.523611340
0.582410500 0.370744700 0.426451810
0.571224100 0.248186830 0.291544760
0.648768040 0.490658530 0.460071160
0.639678680 0.599390430 0.597484400
0.609344150 0.625392180 0.408104120
0.339019240 0.572652260 0.608728010
0.282785300 0.490383910 0.525544770
0.411644650 0.631953150 0.513347880
0.410334500 0.638527260 0.330459490
0.611067680 0.321698580 0.494468070
0.605010830 0.445789000 0.431405320
0.586493980 0.209494890 0.385787900
0.600908970 0.211207810 0.211623710
0.210860500 0.417314510 0.587590300
0.227677150 0.359636780 0.409999050
0.127299930 0.461310110 0.672283850
0.633235500 0.571695530 0.487126850
0.620364600 0.606288320 0.298436150
0.692633180 0.619203840 0.633785490
0.354349170 0.505009880 0.372403860
0.329870960 0.582574320 0.400434260
0.362790500 0.604847490 0.595685140
0.364066030 0.395464390 0.520396610
0.354720520 0.418400370 0.633386800
0.403115120 0.447442820 0.577169080
0.490853920 0.557631730 0.411235610
0.457622130 0.499446940 0.351037050
0.459974320 0.496018630 0.469330450
0.436881100 0.661301560 0.523608870
0.438706770 0.647271410 0.301695290
0.224730310 0.541703610 0.634139010
0.204996130 0.522614540 0.478435480
0.161949120 0.341295980 0.687584640
0.197867880 0.437346120 0.761334750
0.272376320 0.325641140 0.548536640
0.193324250 0.293913290 0.543937530
0.254105500 0.383689640 0.382103140
0.199207290 0.370366880 0.376043860
0.127128420 0.508913270 0.696024520
0.104646030 0.455376840 0.622494860
0.567749480 0.369005830 0.263472230
0.622507060 0.342378090 0.289845100
0.609474470 0.274593790 0.476953380
0.504176810 0.412187610 0.418525810
0.521928690 0.400932000 0.530483540
0.506369430 0.330506130 0.465442510
0.500993980 0.184436760 0.263259820
0.501070810 0.261695630 0.204540140
0.489900320 0.260431110 0.320650620
0.589188940 0.161159250 0.383543090
0.587727310 0.207144910 0.152911640
0.670781750 0.461881260 0.540763010
0.680477020 0.490264670 0.383447970
0.612218370 0.661517170 0.604193020
0.623373210 0.546402800 0.659305580
0.559602100 0.624562800 0.415776590
0.626326320 0.694239560 0.426233450
0.604059350 0.567562260 0.268413520
0.652143550 0.609672810 0.274151660
0.713827610 0.582074900 0.651623120
0.709424860 0.658159610 0.606673700
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)
0.35480392 0.54543289 0.42245400
0.36739519 0.43646837 0.56888964
0.45899932 0.53016024 0.41192467
0.58717650 0.33724935 0.30943470
0.52323500 0.37929544 0.46309231
0.51033083 0.23754395 0.26791383
0.33573669 0.51243085 0.53347286
0.40999249 0.58764892 0.41823207
0.23051969 0.49600762 0.55613158
0.17482956 0.41300294 0.67945927
0.22644805 0.34727736 0.52361134
0.58241050 0.37074470 0.42645181
0.57122410 0.24818683 0.29154476
0.64876804 0.49065853 0.46007116
0.63967868 0.59939043 0.59748440
0.60934415 0.62539218 0.40810412
0.33901924 0.57265226 0.60872801
0.28278530 0.49038391 0.52554477
0.41164465 0.63195315 0.51334788
0.41033450 0.63852726 0.33045949
0.61106768 0.32169858 0.49446807
0.60501083 0.44578900 0.43140532
0.58649398 0.20949489 0.38578790
0.60090897 0.21120781 0.21162371
0.21086050 0.41731451 0.58759030
0.22767715 0.35963678 0.40999905
0.12729993 0.46131011 0.67228385
0.63323550 0.57169553 0.48712685
0.62036460 0.60628832 0.29843615
0.69263318 0.61920384 0.63378549
0.35434917 0.50500988 0.37240386
0.32987096 0.58257432 0.40043426
0.36279050 0.60484749 0.59568514
0.36406603 0.39546439 0.52039661
0.35472052 0.41840037 0.63338680
0.40311512 0.44744282 0.57716908
0.49085392 0.55763173 0.41123561
0.45762213 0.49944694 0.35103705
0.45997432 0.49601863 0.46933045
0.43688110 0.66130156 0.52360887
0.43870677 0.64727141 0.30169529
0.22473031 0.54170361 0.63413901
0.20499613 0.52261454 0.47843548
0.16194912 0.34129598 0.68758464
0.19786788 0.43734612 0.76133475
0.27237632 0.32564114 0.54853664
0.19332425 0.29391329 0.54393753
0.25410550 0.38368964 0.38210314
0.19920729 0.37036688 0.37604386
0.12712842 0.50891327 0.69602452
0.10464603 0.45537684 0.62249486
0.56774948 0.36900583 0.26347223
0.62250706 0.34237809 0.28984510
0.60947447 0.27459379 0.47695338
0.50417681 0.41218761 0.41852581
0.52192869 0.40093200 0.53048354
0.50636943 0.33050613 0.46544251
0.50099398 0.18443676 0.26325982
0.50107081 0.26169563 0.20454014
0.48990032 0.26043111 0.32065062
0.58918894 0.16115925 0.38354309
0.58772731 0.20714491 0.15291164
0.67078175 0.46188126 0.54076301
0.68047702 0.49026467 0.38344797
0.61221837 0.66151717 0.60419302
0.62337321 0.54640280 0.65930558
0.55960210 0.62456280 0.41577659
0.62632632 0.69423956 0.42623345
0.60405935 0.56756226 0.26841352
0.65214355 0.60967281 0.27415166
0.71382761 0.58207490 0.65162312
0.70942486 0.65815961 0.60667370
position of ions in cartesian coordinates (Angst):
10.64411760 10.90865780 6.33681000
11.02185570 8.72936740 8.53334460
13.76997960 10.60320480 6.17887005
17.61529500 6.74498700 4.64152050
15.69705000 7.58590880 6.94638465
15.30992490 4.75087900 4.01870745
10.07210070 10.24861700 8.00209290
12.29977470 11.75297840 6.27348105
6.91559070 9.92015240 8.34197370
5.24488680 8.26005880 10.19188905
6.79344150 6.94554720 7.85417010
17.47231500 7.41489400 6.39677715
17.13672300 4.96373660 4.37317140
19.46304120 9.81317060 6.90106740
19.19036040 11.98780860 8.96226600
18.28032450 12.50784360 6.12156180
10.17057720 11.45304520 9.13092015
8.48355900 9.80767820 7.88317155
12.34933950 12.63906300 7.70021820
12.31003500 12.77054520 4.95689235
18.33203040 6.43397160 7.41702105
18.15032490 8.91578000 6.47107980
17.59481940 4.18989780 5.78681850
18.02726910 4.22415620 3.17435565
6.32581500 8.34629020 8.81385450
6.83031450 7.19273560 6.14998575
3.81899790 9.22620220 10.08425775
18.99706500 11.43391060 7.30690275
18.61093800 12.12576640 4.47654225
20.77899540 12.38407680 9.50678235
10.63047510 10.10019760 5.58605790
9.89612880 11.65148640 6.00651390
10.88371500 12.09694980 8.93527710
10.92198090 7.90928780 7.80594915
10.64161560 8.36800740 9.50080200
12.09345360 8.94885640 8.65753620
14.72561760 11.15263460 6.16853415
13.72866390 9.98893880 5.26555575
13.79922960 9.92037260 7.03995675
13.10643300 13.22603120 7.85413305
13.16120310 12.94542820 4.52542935
6.74190930 10.83407220 9.51208515
6.14988390 10.45229080 7.17653220
4.85847360 6.82591960 10.31376960
5.93603640 8.74692240 11.42002125
8.17128960 6.51282280 8.22804960
5.79972750 5.87826580 8.15906295
7.62316500 7.67379280 5.73154710
5.97621870 7.40733760 5.64065790
3.81385260 10.17826540 10.44036780
3.13938090 9.10753680 9.33742290
17.03248440 7.38011660 3.95208345
18.67521180 6.84756180 4.34767650
18.28423410 5.49187580 7.15430070
15.12530430 8.24375220 6.27788715
15.65786070 8.01864000 7.95725310
15.19108290 6.61012260 6.98163765
15.02981940 3.68873520 3.94889730
15.03212430 5.23391260 3.06810210
14.69700960 5.20862220 4.80975930
17.67566820 3.22318500 5.75314635
17.63181930 4.14289820 2.29367460
20.12345250 9.23762520 8.11144515
20.41431060 9.80529340 5.75171955
18.36655110 13.23034340 9.06289530
18.70119630 10.92805600 9.88958370
16.78806300 12.49125600 6.23664885
18.78978960 13.88479120 6.39350175
18.12178050 11.35124520 4.02620280
19.56430650 12.19345620 4.11227490
21.41482830 11.64149800 9.77434680
21.28274580 13.16319220 9.10010550
--------------------------------------------------------------------------------------------------------
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 1508444. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7966. 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 2377
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) : 0.1619012E+04 (-0.4228072E+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 = 14854.58212903
-Hartree energ DENC = -20372.52713886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76214410
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01770393
eigenvalues EBANDS = -932.63738695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1619.01199557 eV
energy without entropy = 1619.02969951 energy(sigma->0) = 1619.01789689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320955E+04 (-0.1241947E+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 = 14854.58212903
-Hartree energ DENC = -20372.52713886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76214410
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04825460
eigenvalues EBANDS = -2253.65884385
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.05649721 eV
energy without entropy = 298.00824261 energy(sigma->0) = 298.04041234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6521733E+03 (-0.6486134E+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 = 14854.58212903
-Hartree energ DENC = -20372.52713886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76214410
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01913655
eigenvalues EBANDS = -2905.80304736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.11682435 eV
energy without entropy = -354.13596090 energy(sigma->0) = -354.12320320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7914211E+02 (-0.7880178E+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 = 14854.58212903
-Hartree energ DENC = -20372.52713886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76214410
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03031108
eigenvalues EBANDS = -2984.95632976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.25893222 eV
energy without entropy = -433.28924330 energy(sigma->0) = -433.26903591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1845374E+01 (-0.1843103E+01)
number of electron 184.0000009 magnetization
augmentation part 8.2945977 magnetization
Broyden mixing:
rms(total) = 0.42666E+01 rms(broyden)= 0.42640E+01
rms(prec ) = 0.44268E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -20372.52713886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76214410
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03050823
eigenvalues EBANDS = -2986.80190055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10430586 eV
energy without entropy = -435.13481410 energy(sigma->0) = -435.11447527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4603625E+02 (-0.1504923E+02)
number of electron 184.0000006 magnetization
augmentation part 6.3963346 magnetization
Broyden mixing:
rms(total) = 0.20837E+01 rms(broyden)= 0.20830E+01
rms(prec ) = 0.21215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
1.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -20799.27059639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.11552329
PAW double counting = 10129.41062416 -9983.92671500
entropy T*S EENTRO = 0.04239443
eigenvalues EBANDS = -2534.26312365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06805854 eV
energy without entropy = -389.11045296 energy(sigma->0) = -389.08219001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3502869E+01 (-0.1235946E+01)
number of electron 184.0000005 magnetization
augmentation part 6.1024284 magnetization
Broyden mixing:
rms(total) = 0.10421E+01 rms(broyden)= 0.10419E+01
rms(prec ) = 0.10672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
1.2883 1.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -20939.00088069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.30891482
PAW double counting = 15035.02196468 -14890.25736674
entropy T*S EENTRO = 0.04272825
eigenvalues EBANDS = -2398.50438405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.56518910 eV
energy without entropy = -385.60791735 energy(sigma->0) = -385.57943185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1436576E+01 (-0.2457464E+00)
number of electron 184.0000005 magnetization
augmentation part 6.1987986 magnetization
Broyden mixing:
rms(total) = 0.43038E+00 rms(broyden)= 0.43030E+00
rms(prec ) = 0.44903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.2612 1.0736 1.0736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21009.64959582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.30493340
PAW double counting = 17268.22111766 -17123.66887084
entropy T*S EENTRO = 0.02754436
eigenvalues EBANDS = -2330.18757691
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12861352 eV
energy without entropy = -384.15615788 energy(sigma->0) = -384.13779497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5464416E+00 (-0.9858357E-01)
number of electron 184.0000005 magnetization
augmentation part 6.1693650 magnetization
Broyden mixing:
rms(total) = 0.11008E+00 rms(broyden)= 0.10991E+00
rms(prec ) = 0.12957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3424
2.3034 1.1185 0.9739 0.9739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21089.80534060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46220940
PAW double counting = 18930.72252409 -18786.47122874
entropy T*S EENTRO = 0.01905601
eigenvalues EBANDS = -2253.33322668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58217190 eV
energy without entropy = -383.60122791 energy(sigma->0) = -383.58852390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.7369375E-01 (-0.1524886E-01)
number of electron 184.0000005 magnetization
augmentation part 6.1591036 magnetization
Broyden mixing:
rms(total) = 0.77782E-01 rms(broyden)= 0.77652E-01
rms(prec ) = 0.93577E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
2.2391 1.3848 1.0302 1.0302 0.6610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21108.15397611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01011891
PAW double counting = 19021.05876414 -18876.77592367
entropy T*S EENTRO = 0.03982493
eigenvalues EBANDS = -2235.51112097
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50847815 eV
energy without entropy = -383.54830308 energy(sigma->0) = -383.52175312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2316833E-01 (-0.3388769E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1559777 magnetization
Broyden mixing:
rms(total) = 0.54156E-01 rms(broyden)= 0.54099E-01
rms(prec ) = 0.69967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3652
2.1337 2.1337 1.1746 1.1746 0.9789 0.5958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21121.00319129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25146049
PAW double counting = 19002.48108752 -18858.14212175
entropy T*S EENTRO = 0.04016498
eigenvalues EBANDS = -2222.93654439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48530982 eV
energy without entropy = -383.52547480 energy(sigma->0) = -383.49869815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1548791E-01 (-0.1447675E-01)
number of electron 184.0000005 magnetization
augmentation part 6.1560904 magnetization
Broyden mixing:
rms(total) = 0.43048E-01 rms(broyden)= 0.42950E-01
rms(prec ) = 0.53774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3102
2.2833 2.2833 1.1653 1.1653 0.9393 0.8561 0.4791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21142.30963433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65686796
PAW double counting = 18991.85858192 -18847.44625870
entropy T*S EENTRO = 0.03675626
eigenvalues EBANDS = -2202.08996964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46982191 eV
energy without entropy = -383.50657817 energy(sigma->0) = -383.48207400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.6058139E-02 (-0.1214412E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1536326 magnetization
Broyden mixing:
rms(total) = 0.38539E-01 rms(broyden)= 0.38514E-01
rms(prec ) = 0.47820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
2.3686 2.3686 1.1859 1.1859 1.0324 0.6085 0.7267 0.7267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21151.19826407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82092640
PAW double counting = 18990.72027922 -18846.29502056
entropy T*S EENTRO = 0.04033639
eigenvalues EBANDS = -2193.37585578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46376377 eV
energy without entropy = -383.50410016 energy(sigma->0) = -383.47720924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2327460E-03 (-0.2432733E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1513165 magnetization
Broyden mixing:
rms(total) = 0.26234E-01 rms(broyden)= 0.26152E-01
rms(prec ) = 0.33947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2922
2.7406 2.7406 1.0259 1.0259 1.0729 1.0729 0.7052 0.7052 0.5402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21158.61253509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92351162
PAW double counting = 18978.42252802 -18833.98289204
entropy T*S EENTRO = 0.03957082
eigenvalues EBANDS = -2186.07754898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46353103 eV
energy without entropy = -383.50310185 energy(sigma->0) = -383.47672130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3251738E-02 (-0.1889080E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1510489 magnetization
Broyden mixing:
rms(total) = 0.24178E-01 rms(broyden)= 0.24083E-01
rms(prec ) = 0.29509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2499
3.0744 2.5473 1.0125 1.0125 1.1128 1.1128 0.9851 0.5933 0.5933 0.4553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21167.94577221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04517524
PAW double counting = 18956.43356988 -18811.97159010
entropy T*S EENTRO = 0.03839769
eigenvalues EBANDS = -2176.89039789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46678276 eV
energy without entropy = -383.50518046 energy(sigma->0) = -383.47958199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5027589E-02 (-0.6631541E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1506000 magnetization
Broyden mixing:
rms(total) = 0.13345E-01 rms(broyden)= 0.13274E-01
rms(prec ) = 0.18655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
3.3387 2.4354 1.1278 1.1278 1.1941 1.1941 1.2449 0.8977 0.6110 0.6110
0.4367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21171.96693341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09095244
PAW double counting = 18953.91599037 -18809.45281944
entropy T*S EENTRO = 0.03964235
eigenvalues EBANDS = -2172.92247729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47181035 eV
energy without entropy = -383.51145270 energy(sigma->0) = -383.48502447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1280606E-01 (-0.3044568E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1494535 magnetization
Broyden mixing:
rms(total) = 0.12251E-01 rms(broyden)= 0.12215E-01
rms(prec ) = 0.15703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4026
4.4448 2.4981 2.0009 1.0641 1.0641 1.0331 1.0331 1.0998 1.0145 0.5702
0.5702 0.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21179.24325900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15774772
PAW double counting = 18951.82279243 -18807.36006786
entropy T*S EENTRO = 0.03856522
eigenvalues EBANDS = -2165.72422955
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48461641 eV
energy without entropy = -383.52318164 energy(sigma->0) = -383.49747149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9405390E-02 (-0.3049394E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1495000 magnetization
Broyden mixing:
rms(total) = 0.10529E-01 rms(broyden)= 0.10470E-01
rms(prec ) = 0.12278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4104
4.6959 2.5128 2.1398 1.3911 1.0554 1.0554 1.0634 1.0634 0.8927 0.8927
0.5700 0.5700 0.4331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21185.66228197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19502160
PAW double counting = 18936.85498304 -18792.38668831
entropy T*S EENTRO = 0.03970852
eigenvalues EBANDS = -2159.35859931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49402180 eV
energy without entropy = -383.53373032 energy(sigma->0) = -383.50725798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7822233E-02 (-0.1612051E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1495170 magnetization
Broyden mixing:
rms(total) = 0.63181E-02 rms(broyden)= 0.62728E-02
rms(prec ) = 0.75930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4504
5.3363 2.5551 2.4378 1.1921 1.1921 1.2488 1.0579 1.0579 1.0119 1.0119
0.6442 0.5636 0.5636 0.4323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21187.61674326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19384419
PAW double counting = 18937.37948114 -18792.91175197
entropy T*S EENTRO = 0.03880425
eigenvalues EBANDS = -2157.40931301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50184404 eV
energy without entropy = -383.54064829 energy(sigma->0) = -383.51477879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6063241E-02 (-0.4477377E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1493943 magnetization
Broyden mixing:
rms(total) = 0.55871E-02 rms(broyden)= 0.55857E-02
rms(prec ) = 0.64171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5172
6.1303 2.8555 2.4067 1.4774 1.4774 0.9969 0.9969 1.1981 1.0609 1.0609
0.7640 0.7640 0.5681 0.5681 0.4330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21189.20478712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19340336
PAW double counting = 18939.18035334 -18794.71222262
entropy T*S EENTRO = 0.03889694
eigenvalues EBANDS = -2155.82738581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50790728 eV
energy without entropy = -383.54680421 energy(sigma->0) = -383.52087292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4499098E-02 (-0.2490652E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1495268 magnetization
Broyden mixing:
rms(total) = 0.28096E-02 rms(broyden)= 0.27771E-02
rms(prec ) = 0.33822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
6.8476 3.1555 2.4079 1.5749 1.5749 1.0836 1.0836 1.1622 1.0118 1.0118
0.8558 0.8558 0.7342 0.5620 0.5620 0.4329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21190.07826406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18890631
PAW double counting = 18941.78457465 -18797.31540115
entropy T*S EENTRO = 0.03927758
eigenvalues EBANDS = -2154.95533433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51240638 eV
energy without entropy = -383.55168395 energy(sigma->0) = -383.52549890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2956319E-02 (-0.1736701E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1495060 magnetization
Broyden mixing:
rms(total) = 0.23743E-02 rms(broyden)= 0.23728E-02
rms(prec ) = 0.27896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5631
7.0912 3.2751 2.4119 1.4770 1.3915 1.3915 1.2552 1.2552 1.0452 1.0452
0.8851 0.8851 0.8015 0.8015 0.5640 0.5640 0.4329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21190.44607876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18455912
PAW double counting = 18944.23662708 -18799.76703302
entropy T*S EENTRO = 0.03922388
eigenvalues EBANDS = -2154.58649561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51536269 eV
energy without entropy = -383.55458657 energy(sigma->0) = -383.52843732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1638478E-02 (-0.6173678E-05)
number of electron 184.0000005 magnetization
augmentation part 6.1494143 magnetization
Broyden mixing:
rms(total) = 0.23477E-02 rms(broyden)= 0.23314E-02
rms(prec ) = 0.26904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6057
7.4566 3.5161 2.3547 2.3547 1.4605 1.4605 1.0446 1.0446 1.1148 1.1148
0.9159 0.9159 0.9256 0.9256 0.7361 0.5645 0.5645 0.4329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21190.54716121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18179882
PAW double counting = 18945.27195969 -18800.80199639
entropy T*S EENTRO = 0.03898237
eigenvalues EBANDS = -2154.48441909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51700117 eV
energy without entropy = -383.55598355 energy(sigma->0) = -383.52999530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1404537E-02 (-0.6855237E-05)
number of electron 184.0000005 magnetization
augmentation part 6.1493551 magnetization
Broyden mixing:
rms(total) = 0.88085E-03 rms(broyden)= 0.87841E-03
rms(prec ) = 0.10647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6494
7.8140 4.1699 2.4223 2.4223 1.5769 1.2477 1.2477 1.0560 1.0560 1.2007
1.1268 0.9250 0.9250 0.9313 0.9313 0.7242 0.5645 0.5645 0.4329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21190.62323490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17870045
PAW double counting = 18945.46317009 -18800.99291362
entropy T*S EENTRO = 0.03909154
eigenvalues EBANDS = -2154.40705389
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51840571 eV
energy without entropy = -383.55749724 energy(sigma->0) = -383.53143622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.7659063E-03 (-0.3963980E-05)
number of electron 184.0000005 magnetization
augmentation part 6.1493045 magnetization
Broyden mixing:
rms(total) = 0.53878E-03 rms(broyden)= 0.53408E-03
rms(prec ) = 0.63550E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6916
8.2060 4.6902 2.4848 2.4848 1.7075 1.7075 1.0394 1.0394 1.2105 1.2105
0.9641 0.9641 0.9792 0.9792 1.0046 0.8631 0.7347 0.5645 0.5645 0.4329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21190.66881715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17732242
PAW double counting = 18945.74846469 -18801.27853297
entropy T*S EENTRO = 0.03913630
eigenvalues EBANDS = -2154.36057954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51917162 eV
energy without entropy = -383.55830792 energy(sigma->0) = -383.53221705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3120094E-03 (-0.1017330E-05)
number of electron 184.0000005 magnetization
augmentation part 6.1493155 magnetization
Broyden mixing:
rms(total) = 0.42225E-03 rms(broyden)= 0.42072E-03
rms(prec ) = 0.50251E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7236
8.4045 4.9579 2.6748 2.6748 1.8789 1.8789 1.2229 1.2229 1.0581 1.0581
1.1913 1.0780 1.0780 0.9147 0.9147 0.8492 0.8492 0.7262 0.5645 0.5645
0.4329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21190.68226555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17667736
PAW double counting = 18945.51127069 -18801.04138810
entropy T*S EENTRO = 0.03915334
eigenvalues EBANDS = -2154.34676599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51948362 eV
energy without entropy = -383.55863696 energy(sigma->0) = -383.53253474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2179105E-03 (-0.9756284E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1493305 magnetization
Broyden mixing:
rms(total) = 0.33168E-03 rms(broyden)= 0.32958E-03
rms(prec ) = 0.38115E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7290
8.5732 5.3721 2.9477 2.5309 1.6130 1.6130 1.4313 1.4313 1.3875 1.0465
1.0465 1.0176 1.0176 1.0058 1.0058 0.9335 0.9335 0.5645 0.5645 0.4329
0.8477 0.7223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21190.68760263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17645224
PAW double counting = 18944.63029194 -18800.16033198
entropy T*S EENTRO = 0.03911148
eigenvalues EBANDS = -2154.34145720
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51970154 eV
energy without entropy = -383.55881302 energy(sigma->0) = -383.53273870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6376575E-04 (-0.2588311E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1493212 magnetization
Broyden mixing:
rms(total) = 0.37658E-03 rms(broyden)= 0.37631E-03
rms(prec ) = 0.42944E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7534
8.7734 5.5218 3.1815 2.4731 1.8444 1.8444 1.6375 1.6375 1.0546 1.0546
1.1761 1.1761 1.0980 1.0980 0.9156 0.9156 0.4329 0.5645 0.5645 0.9557
0.8423 0.8423 0.7241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21190.69464174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17676808
PAW double counting = 18944.73153247 -18800.26163381
entropy T*S EENTRO = 0.03910543
eigenvalues EBANDS = -2154.33473036
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51976530 eV
energy without entropy = -383.55887074 energy(sigma->0) = -383.53280045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5572764E-04 (-0.2355395E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1493168 magnetization
Broyden mixing:
rms(total) = 0.14753E-03 rms(broyden)= 0.14381E-03
rms(prec ) = 0.16779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7522
8.8216 5.7043 3.3998 2.4987 2.2316 1.7995 1.7995 1.0562 1.0562 1.2064
1.2064 1.1300 1.1300 1.2086 0.9163 0.9163 0.4329 0.5645 0.5645 0.9551
0.9551 0.8858 0.8858 0.7283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21190.70052977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17692330
PAW double counting = 18944.69184459 -18800.22198981
entropy T*S EENTRO = 0.03913669
eigenvalues EBANDS = -2154.32904065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51982103 eV
energy without entropy = -383.55895772 energy(sigma->0) = -383.53286659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2118561E-04 (-0.1121926E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1493212 magnetization
Broyden mixing:
rms(total) = 0.13267E-03 rms(broyden)= 0.13259E-03
rms(prec ) = 0.14710E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7943
8.8913 6.0603 3.8023 2.6067 2.6067 1.7268 1.7268 1.5281 1.5281 1.0568
1.0568 1.1831 1.1831 1.0846 1.0846 0.9228 0.9228 0.5645 0.5645 0.4329
1.0365 0.8474 0.8474 0.8650 0.7277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21190.69679853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17680162
PAW double counting = 18944.62417763 -18800.15432870
entropy T*S EENTRO = 0.03913354
eigenvalues EBANDS = -2154.33266239
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51984221 eV
energy without entropy = -383.55897575 energy(sigma->0) = -383.53288673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1720603E-04 (-0.7562002E-07)
number of electron 184.0000005 magnetization
augmentation part 6.1493226 magnetization
Broyden mixing:
rms(total) = 0.51419E-04 rms(broyden)= 0.51235E-04
rms(prec ) = 0.59341E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7905
8.9705 6.3165 4.1841 2.6091 2.6091 1.5991 1.5991 1.5034 1.5034 1.0627
1.0627 1.1755 1.1755 1.2551 1.0727 1.0727 0.4329 0.5645 0.5645 0.9348
0.9348 0.9569 0.9569 0.8550 0.8550 0.7276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21190.69385239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17675828
PAW double counting = 18944.66398671 -18800.19413936
entropy T*S EENTRO = 0.03912875
eigenvalues EBANDS = -2154.33557604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51985942 eV
energy without entropy = -383.55898817 energy(sigma->0) = -383.53290234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3768080E-05 (-0.2660034E-07)
number of electron 184.0000005 magnetization
augmentation part 6.1493226 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14854.58212903
-Hartree energ DENC = -21190.69317831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17675111
PAW double counting = 18944.64330082 -18800.17345341
entropy T*S EENTRO = 0.03912913
eigenvalues EBANDS = -2154.33624715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51986319 eV
energy without entropy = -383.55899232 energy(sigma->0) = -383.53290623
--------------------------------------------------------------------------------------------------------
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 -57.6069 2 -57.5278 3 -57.9143 4 -57.7096 5 -57.6145
6 -58.0370 7 -93.1773 8 -93.4682 9 -93.2750 10 -92.9964
11 -92.9498 12 -93.2448 13 -93.6040 14 -93.3025 15 -93.0366
16 -93.1829 17 -79.4820 18 -79.9139 19 -80.4070 20 -80.1584
21 -79.5619 22 -79.9350 23 -80.5179 24 -80.2938 25 -72.1579
26 -72.3414 27 -72.4856 28 -72.1648 29 -72.6713 30 -72.3708
31 -41.7121 32 -41.6335 33 -43.5336 34 -41.3383 35 -41.2847
36 -41.3691 37 -41.7156 38 -41.7597 39 -41.6950 40 -44.7568
41 -44.5760 42 -40.0313 43 -39.9319 44 -40.0001 45 -39.9978
46 -39.9076 47 -39.9894 48 -43.0531 49 -43.0711 50 -43.1817
51 -43.1983 52 -41.8373 53 -41.7398 54 -43.6422 55 -41.4717
56 -41.4145 57 -41.4809 58 -41.8201 59 -41.8724 60 -41.8069
61 -44.8286 62 -44.7336 63 -40.0635 64 -40.0327 65 -40.1011
66 -40.0686 67 -40.1455 68 -40.1609 69 -43.3315 70 -43.2914
71 -43.1411 72 -43.1606
E-fermi : -5.3330 XC(G=0): -1.0392 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0779 2.00000
2 -24.9196 2.00000
3 -24.5140 2.00000
4 -24.4116 2.00000
5 -24.2690 2.00000
6 -24.2095 2.00000
7 -23.7407 2.00000
8 -23.6874 2.00000
9 -20.8309 2.00000
10 -20.6700 2.00000
11 -20.5563 2.00000
12 -20.4860 2.00000
13 -19.8130 2.00000
14 -19.7170 2.00000
15 -17.3376 2.00000
16 -17.2356 2.00000
17 -16.8541 2.00000
18 -16.7389 2.00000
19 -16.4453 2.00000
20 -16.3470 2.00000
21 -13.7564 2.00000
22 -13.7326 2.00000
23 -13.4735 2.00000
24 -13.3326 2.00000
25 -13.0258 2.00000
26 -12.9604 2.00000
27 -12.5503 2.00000
28 -12.4183 2.00000
29 -12.4139 2.00000
30 -12.3297 2.00000
31 -11.8332 2.00000
32 -11.7558 2.00000
33 -11.7072 2.00000
34 -11.5989 2.00000
35 -11.5513 2.00000
36 -11.4626 2.00000
37 -10.7346 2.00000
38 -10.6277 2.00000
39 -10.3271 2.00000
40 -10.2489 2.00000
41 -10.0565 2.00000
42 -9.9922 2.00000
43 -9.8893 2.00000
44 -9.8140 2.00000
45 -9.8082 2.00000
46 -9.7846 2.00000
47 -9.7173 2.00000
48 -9.6481 2.00000
49 -9.5516 2.00000
50 -9.5042 2.00000
51 -9.3810 2.00000
52 -9.3414 2.00000
53 -9.2693 2.00000
54 -9.1798 2.00000
55 -9.1674 2.00000
56 -9.1077 2.00000
57 -8.8492 2.00000
58 -8.8061 2.00000
59 -8.7627 2.00000
60 -8.7049 2.00000
61 -8.6412 2.00000
62 -8.4816 2.00000
63 -8.3275 2.00000
64 -8.2539 2.00000
65 -8.2329 2.00000
66 -8.1440 2.00000
67 -8.0362 2.00000
68 -8.0178 2.00000
69 -7.8607 2.00000
70 -7.7947 2.00000
71 -7.7469 2.00000
72 -7.5568 2.00000
73 -7.4888 2.00000
74 -7.4064 2.00000
75 -7.3265 2.00000
76 -7.2483 2.00000
77 -7.2115 2.00000
78 -7.1374 2.00000
79 -7.0782 2.00000
80 -7.0136 2.00000
81 -6.8862 2.00000
82 -6.8493 2.00000
83 -6.7305 2.00000
84 -6.6625 2.00000
85 -6.2752 2.00000
86 -6.2484 2.00000
87 -6.0496 2.00000
88 -6.0315 2.00001
89 -5.8415 2.00191
90 -5.5607 2.06834
91 -5.5181 2.03111
92 -5.4672 1.89862
93 -0.9459 -0.00000
94 -0.7259 -0.00000
95 -0.5620 -0.00000
96 -0.4633 -0.00000
97 -0.2882 -0.00000
98 -0.2748 -0.00000
99 -0.1153 -0.00000
100 -0.0434 -0.00000
101 0.0314 0.00000
102 0.1882 0.00000
103 0.2121 0.00000
104 0.2392 0.00000
105 0.2900 0.00000
106 0.3474 0.00000
107 0.4076 0.00000
108 0.4271 0.00000
109 0.4724 0.00000
110 0.4853 0.00000
111 0.5304 0.00000
112 0.5778 0.00000
113 0.6105 0.00000
114 0.6606 0.00000
115 0.7107 0.00000
116 0.7138 0.00000
117 0.7443 0.00000
118 0.7722 0.00000
119 0.8190 0.00000
120 0.8350 0.00000
121 0.8503 0.00000
122 0.8826 0.00000
123 0.9146 0.00000
124 0.9244 0.00000
125 0.9949 0.00000
126 1.0135 0.00000
127 1.0590 0.00000
128 1.0696 0.00000
129 1.0933 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 8.447 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 8.447 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 0.017 -0.193 -0.117 0.002 -0.030 -0.018
-3.079 1.331 -0.012 0.155 0.086 -0.001 0.017 0.010
0.017 -0.012 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.193 0.155 -0.006 1.600 -0.007 0.005 0.128 0.002
-0.117 0.086 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 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 3061.84810 5548.56196 6244.15984 1027.22588 1063.65696 -903.64438
Hartree 5139.01345 7572.30675 8479.36630 800.68307 900.27500 -861.05168
E(xc) -724.09019 -723.60629 -724.12091 0.69533 0.40335 0.01235
Local -10182.00718-15082.85809-16728.08602 -1785.56778 -1951.00352 1777.23492
n-local -63.47258 -63.66332 -66.41524 0.29218 0.55279 1.05452
augment 10.07530 9.30095 11.92566 -2.13768 -0.59272 -0.49795
Kinetic 2734.53916 2716.56992 2759.04613 -41.47979 -13.25979 -13.01211
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3311843 -10.6253795 -11.3614847 -0.2887888 0.0320630 0.0956659
in kB -2.0171741 -1.8915269 -2.0225681 -0.0514101 0.0057078 0.0170304
external PRESSURE = -1.9770897 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
-----------------------------------------------------------------------------------------------
0.897E+02 -.165E+02 0.116E+03 -.883E+02 0.163E+02 -.113E+03 -.135E+01 0.183E+00 -.337E+01 -.514E-04 -.327E-04 0.371E-04
-.253E+02 0.126E+03 -.783E+02 0.235E+02 -.123E+03 0.776E+02 0.174E+01 -.246E+01 0.782E+00 -.131E-03 -.240E-04 0.665E-04
-.436E+02 0.810E+01 0.434E+02 0.413E+02 -.629E+01 -.429E+02 0.230E+01 -.180E+01 -.436E+00 -.170E-03 0.756E-05 -.145E-04
-.653E+02 -.782E+01 0.123E+03 0.642E+02 0.632E+01 -.120E+03 0.113E+01 0.151E+01 -.327E+01 -.992E-04 -.419E-04 0.180E-04
0.822E+02 0.447E+02 -.652E+02 -.792E+02 -.448E+02 0.643E+02 -.300E+01 0.943E-01 0.880E+00 -.153E-03 -.858E-04 0.515E-04
0.118E+03 0.897E+02 0.727E+02 -.115E+03 -.895E+02 -.718E+02 -.294E+01 -.206E+00 -.838E+00 -.375E-04 0.359E-04 0.578E-04
0.125E+02 0.211E+02 -.238E+01 -.880E+01 -.213E+02 0.234E+01 -.370E+01 0.115E+00 0.307E-01 -.162E-03 -.646E-04 0.597E-04
0.640E+01 -.258E+02 0.579E+02 -.581E+01 0.225E+02 -.588E+02 -.617E+00 0.336E+01 0.860E+00 -.849E-04 -.210E-04 -.746E-05
0.175E+03 -.127E+03 -.127E+02 -.177E+03 0.129E+03 0.133E+02 0.220E+01 -.203E+01 -.561E+00 -.125E-03 -.435E-03 0.108E-03
0.918E+02 0.759E+02 -.134E+03 -.922E+02 -.768E+02 0.137E+03 0.386E+00 0.878E+00 -.222E+01 0.274E-03 0.952E-04 -.367E-03
0.629E+02 0.184E+03 -.164E+02 -.623E+02 -.186E+03 0.157E+02 -.544E+00 0.237E+01 0.688E+00 -.118E-03 0.390E-03 0.133E-03
0.158E-01 0.373E+02 0.724E+01 -.231E+01 -.396E+02 -.745E+01 0.231E+01 0.232E+01 0.221E+00 -.118E-03 -.562E-04 0.784E-05
0.130E+02 0.520E+02 0.768E+02 -.155E+02 -.500E+02 -.777E+02 0.246E+01 -.200E+01 0.958E+00 -.595E-04 -.514E-05 -.272E-04
-.231E+03 0.128E+02 -.187E+02 0.234E+03 -.128E+02 0.196E+02 -.338E+01 -.261E-01 -.851E+00 -.278E-04 -.327E-03 -.168E-03
-.153E+02 -.749E+02 -.134E+03 0.144E+02 0.754E+02 0.136E+03 0.930E+00 -.469E+00 -.222E+01 -.658E-03 -.868E-04 -.494E-04
-.113E+02 -.177E+03 0.179E+02 0.105E+02 0.178E+03 -.188E+02 0.803E+00 -.155E+01 0.979E+00 -.240E-03 0.162E-03 -.202E-03
0.111E+03 -.187E+03 -.277E+03 -.136E+03 0.185E+03 0.305E+03 0.251E+02 0.152E+01 -.286E+02 -.101E-03 -.164E-03 0.539E-04
0.145E+03 -.375E+01 0.478E+02 -.144E+03 -.623E+01 -.588E+02 -.110E+01 0.999E+01 0.110E+02 -.373E-03 -.303E-03 0.163E-03
-.103E+02 -.252E+03 -.162E+03 -.189E+02 0.244E+03 0.179E+03 0.292E+02 0.782E+01 -.172E+02 -.142E-03 -.118E-03 -.966E-05
0.806E+02 -.233E+03 0.241E+03 -.116E+03 0.245E+03 -.248E+03 0.355E+02 -.117E+02 0.711E+01 -.159E-03 -.177E-03 0.769E-04
-.222E+03 0.144E+03 -.255E+03 0.240E+03 -.126E+03 0.284E+03 -.179E+02 -.173E+02 -.290E+02 -.154E-03 -.191E-03 0.880E-04
-.938E+02 -.569E+02 0.223E+02 0.815E+02 0.680E+02 -.285E+02 0.123E+02 -.110E+02 0.628E+01 -.181E-03 -.327E-03 -.813E-04
-.955E+02 0.254E+03 -.140E+03 0.100E+03 -.230E+03 0.165E+03 -.478E+01 -.246E+02 -.251E+02 -.118E-03 -.297E-04 0.110E-03
-.204E+03 0.183E+03 0.205E+03 0.237E+03 -.193E+03 -.191E+03 -.334E+02 0.104E+02 -.143E+02 -.672E-04 0.428E-05 0.126E-03
0.130E+03 0.633E+02 -.543E+02 -.129E+03 -.649E+02 0.550E+02 -.256E+00 0.154E+01 -.613E+00 -.117E-03 -.239E-04 -.174E-03
0.103E+03 0.132E+03 0.161E+03 -.101E+03 -.148E+03 -.158E+03 -.239E+01 0.153E+02 -.259E+01 -.547E-04 0.979E-04 0.293E-03
0.208E+03 -.306E+02 -.701E+02 -.208E+03 0.210E+02 0.794E+02 -.310E+00 0.962E+01 -.931E+01 0.305E-03 -.256E-04 -.229E-03
-.110E+03 -.962E+02 -.410E+02 0.111E+03 0.970E+02 0.411E+02 -.652E+00 -.837E+00 -.127E+00 -.365E-03 -.116E-03 -.338E-03
-.831E+02 -.129E+03 0.178E+03 0.753E+02 0.142E+03 -.178E+03 0.794E+01 -.136E+02 -.164E+00 -.134E-03 0.391E-04 -.256E-03
-.173E+03 -.925E+02 -.125E+03 0.163E+03 0.963E+02 0.136E+03 0.101E+02 -.383E+01 -.108E+02 0.670E-04 -.782E-04 -.253E-03
0.202E+02 0.431E+02 0.690E+02 -.203E+02 -.470E+02 -.726E+02 0.118E+00 0.384E+01 0.361E+01 -.121E-04 -.851E-05 0.875E-06
0.655E+02 -.538E+02 0.447E+02 -.691E+02 0.573E+02 -.463E+02 0.360E+01 -.353E+01 0.162E+01 -.177E-05 -.195E-04 0.122E-04
-.389E+02 -.850E+02 -.288E+02 0.447E+02 0.904E+02 0.273E+02 -.579E+01 -.539E+01 0.143E+01 -.215E-04 -.335E-04 0.679E-05
0.270E+01 0.718E+02 0.267E+02 -.318E+01 -.759E+02 -.302E+02 0.483E+00 0.404E+01 0.350E+01 -.320E-04 -.982E-06 0.175E-04
0.126E+02 0.437E+02 -.722E+02 -.144E+02 -.455E+02 0.769E+02 0.185E+01 0.179E+01 -.474E+01 -.316E-04 -.915E-05 0.261E-04
-.528E+02 0.152E+02 -.309E+02 0.580E+02 -.142E+02 0.316E+02 -.521E+01 -.102E+01 -.652E+00 -.163E-04 -.489E-05 0.248E-04
-.507E+02 -.347E+02 0.782E+01 0.554E+02 0.373E+02 -.785E+01 -.469E+01 -.260E+01 0.290E-01 -.427E-04 0.387E-05 -.729E-05
0.111E+01 0.325E+02 0.653E+02 -.130E+01 -.355E+02 -.697E+02 0.171E+00 0.300E+01 0.443E+01 -.373E-04 -.691E-06 -.183E-04
-.796E+01 0.334E+02 -.423E+02 0.813E+01 -.368E+02 0.466E+02 -.197E+00 0.338E+01 -.424E+01 -.394E-04 -.225E-05 0.124E-04
-.727E+02 -.916E+02 -.360E+02 0.790E+02 0.967E+02 0.375E+02 -.637E+01 -.509E+01 -.151E+01 -.175E-04 -.129E-04 0.525E-05
-.726E+02 -.482E+02 0.714E+02 0.797E+02 0.498E+02 -.752E+02 -.713E+01 -.164E+01 0.386E+01 -.377E-04 -.370E-04 0.215E-04
0.299E+02 -.470E+02 -.379E+02 -.302E+02 0.489E+02 0.403E+02 0.312E+00 -.192E+01 -.241E+01 -.121E-04 -.875E-04 -.210E-04
0.520E+02 -.357E+02 0.375E+02 -.536E+02 0.368E+02 -.399E+02 0.158E+01 -.110E+01 0.241E+01 0.130E-05 -.814E-04 0.552E-04
0.324E+02 0.506E+02 -.233E+02 -.333E+02 -.536E+02 0.236E+02 0.821E+00 0.299E+01 -.284E+00 0.695E-04 0.794E-04 -.594E-04
0.233E+01 -.335E+01 -.555E+02 -.881E+00 0.435E+01 0.580E+02 -.144E+01 -.991E+00 -.256E+01 0.220E-04 -.106E-04 -.822E-04
-.183E+02 0.494E+02 -.139E+02 0.211E+02 -.503E+02 0.147E+02 -.284E+01 0.905E+00 -.780E+00 -.680E-04 0.599E-04 0.691E-05
0.396E+02 0.564E+02 -.509E+01 -.417E+02 -.587E+02 0.572E+01 0.205E+01 0.225E+01 -.630E+00 0.419E-04 0.112E-03 0.307E-05
-.349E+02 -.110E+02 0.612E+02 0.406E+02 0.143E+02 -.642E+02 -.564E+01 -.331E+01 0.299E+01 -.699E-04 -.172E-04 0.724E-04
0.835E+02 0.111E+01 0.623E+02 -.895E+02 0.302E+00 -.660E+02 0.603E+01 -.141E+01 0.364E+01 0.592E-04 0.724E-05 0.873E-04
0.335E+02 -.777E+02 -.371E+02 -.336E+02 0.844E+02 0.397E+02 0.650E-01 -.673E+01 -.262E+01 0.386E-04 -.482E-04 -.512E-04
0.835E+02 0.409E+01 0.469E+02 -.884E+02 -.497E+01 -.521E+02 0.487E+01 0.886E+00 0.524E+01 0.689E-04 0.731E-05 -.898E-05
0.193E+02 -.347E+02 0.676E+02 -.220E+02 0.378E+02 -.709E+02 0.273E+01 -.305E+01 0.328E+01 -.333E-04 0.251E-05 -.626E-05
-.829E+02 -.477E+01 0.438E+02 0.879E+02 0.529E+01 -.452E+02 -.506E+01 -.513E+00 0.143E+01 -.213E-04 -.981E-05 0.515E-05
-.315E+02 0.101E+03 -.195E+02 0.312E+02 -.109E+03 0.175E+02 0.268E+00 0.782E+01 0.201E+01 -.211E-04 -.518E-04 0.152E-04
0.391E+02 -.173E+02 0.298E+02 -.420E+02 0.206E+02 -.330E+02 0.284E+01 -.326E+01 0.325E+01 -.461E-04 -.288E-05 -.451E-05
0.134E+02 -.882E+01 -.742E+02 -.136E+02 0.109E+02 0.792E+02 0.206E+00 -.211E+01 -.495E+01 -.439E-04 -.170E-04 0.380E-04
0.452E+02 0.616E+02 -.200E+02 -.477E+02 -.664E+02 0.203E+02 0.251E+01 0.475E+01 -.227E+00 -.335E-04 -.215E-04 0.226E-04
0.373E+02 0.757E+02 0.158E+02 -.387E+02 -.809E+02 -.162E+02 0.142E+01 0.518E+01 0.340E+00 -.256E-05 0.194E-04 0.149E-04
0.362E+02 -.763E+01 0.678E+02 -.376E+02 0.997E+01 -.724E+02 0.142E+01 -.233E+01 0.459E+01 -.170E-04 0.189E-04 0.458E-05
0.581E+02 0.313E+01 -.239E+02 -.612E+02 -.911E+00 0.278E+02 0.305E+01 -.222E+01 -.386E+01 -.179E-04 0.146E-04 0.203E-04
-.216E+02 0.126E+03 -.137E+02 0.224E+02 -.135E+03 0.136E+02 -.780E+00 0.826E+01 0.896E-01 -.105E-04 -.493E-04 0.207E-04
0.161E+02 0.301E+02 0.111E+03 -.192E+02 -.309E+02 -.119E+03 0.318E+01 0.820E+00 0.764E+01 0.109E-05 0.632E-05 0.475E-04
-.567E+02 0.215E+02 -.398E+02 0.580E+02 -.228E+02 0.423E+02 -.136E+01 0.125E+01 -.248E+01 0.297E-05 -.921E-04 -.137E-04
-.693E+02 0.207E+01 0.334E+02 0.713E+02 -.209E+01 -.358E+02 -.197E+01 0.208E-01 0.237E+01 0.167E-04 -.342E-04 -.397E-04
0.113E+02 -.512E+02 -.264E+02 -.130E+02 0.538E+02 0.267E+02 0.168E+01 -.255E+01 -.274E+00 -.138E-03 0.550E-04 -.104E-04
0.150E+01 0.142E+02 -.519E+02 -.253E+01 -.164E+02 0.539E+02 0.103E+01 0.218E+01 -.195E+01 -.122E-03 -.772E-04 0.396E-04
0.252E+02 -.338E+02 0.133E+01 -.282E+02 0.338E+02 -.109E+01 0.299E+01 0.153E-01 -.241E+00 -.727E-04 0.224E-04 -.250E-04
-.229E+02 -.643E+02 0.657E+00 0.240E+02 0.672E+02 -.124E+00 -.102E+01 -.285E+01 -.546E+00 -.440E-04 0.394E-04 -.434E-04
0.190E+02 0.331E+02 0.657E+02 -.224E+02 -.384E+02 -.688E+02 0.346E+01 0.533E+01 0.320E+01 -.577E-04 -.346E-04 -.578E-04
-.889E+02 -.244E+02 0.531E+02 0.953E+02 0.249E+02 -.556E+02 -.657E+01 -.552E+00 0.258E+01 0.237E-04 0.431E-05 -.456E-04
-.783E+02 0.421E+02 -.381E+02 0.830E+02 -.475E+02 0.402E+02 -.454E+01 0.531E+01 -.203E+01 0.188E-03 -.231E-03 0.585E-04
-.672E+02 -.731E+02 0.139E+02 0.709E+02 0.789E+02 -.168E+02 -.360E+01 -.566E+01 0.283E+01 0.143E-03 0.219E-03 -.138E-03
-----------------------------------------------------------------------------------------------
-.426E+02 0.222E+02 0.924E+02 -.995E-13 0.384E-12 0.316E-12 0.426E+02 -.223E+02 -.923E+02 -.400E-02 -.222E-02 -.720E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.64412 10.90866 6.33681 0.001341 0.000600 -0.003579
11.02186 8.72937 8.53334 0.003398 0.000036 -0.002141
13.76998 10.60320 6.17887 0.019703 0.001112 -0.007768
17.61529 6.74499 4.64152 0.007644 0.011335 -0.001449
15.69705 7.58591 6.94638 0.007585 -0.011219 -0.002899
15.30992 4.75088 4.01871 0.000074 0.004181 0.002884
10.07210 10.24862 8.00209 -0.044640 -0.036792 -0.007311
12.29977 11.75298 6.27348 -0.026374 0.014478 -0.002817
6.91559 9.92015 8.34197 -0.070215 -0.001972 0.020249
5.24489 8.26006 10.19189 -0.002640 0.004395 -0.014220
6.79344 6.94555 7.85417 -0.004412 0.019250 -0.001003
17.47232 7.41489 6.39678 0.015305 -0.054454 0.006005
17.13672 4.96374 4.37317 -0.005437 -0.010552 0.001448
19.46304 9.81317 6.90107 -0.014282 -0.044715 0.026942
19.19036 11.98781 8.96227 0.116197 0.038557 0.089640
18.28032 12.50784 6.12156 -0.031894 0.019687 0.103419
10.17058 11.45305 9.13092 0.015833 0.020674 0.007103
8.48356 9.80768 7.88317 0.116473 0.006549 -0.017026
12.34934 12.63906 7.70022 -0.000239 0.011111 0.012588
12.31003 12.77055 4.95689 0.011586 0.028721 -0.017357
18.33203 6.43397 7.41702 0.012300 0.020966 -0.003889
18.15032 8.91578 6.47108 0.035842 0.051126 0.004218
17.59482 4.18990 5.78682 0.000443 0.010282 -0.002399
18.02727 4.22416 3.17436 0.009822 0.009595 0.013978
6.32582 8.34629 8.81385 -0.001042 -0.004791 -0.001175
6.83031 7.19274 6.14999 0.009469 -0.011846 0.003632
3.81900 9.22620 10.08426 0.010006 -0.002159 0.013926
18.99706 11.43391 7.30690 -0.025294 0.006432 -0.062807
18.61094 12.12577 4.47654 0.163871 -0.142434 -0.211456
20.77900 12.38408 9.50678 -0.317083 -0.038426 0.017871
10.63048 10.10020 5.58606 0.002691 0.000341 0.001360
9.89613 11.65149 6.00651 -0.008258 0.001579 -0.001482
10.88372 12.09695 8.93528 -0.013478 -0.012911 0.001775
10.92198 7.90929 7.80595 -0.000872 -0.000442 0.001912
10.64162 8.36801 9.50080 0.000474 -0.000155 0.001251
12.09345 8.94886 8.65754 -0.006230 -0.000731 -0.001006
14.72562 11.15263 6.16853 -0.013579 0.013288 -0.000083
13.72866 9.98894 5.26556 -0.016421 0.016203 0.000202
13.79923 9.92037 7.03996 -0.026626 0.023684 0.005689
13.10643 13.22603 7.85413 -0.003899 0.003542 -0.000989
13.16120 12.94543 4.52543 -0.021246 -0.000779 0.011741
6.74191 10.83407 9.51209 0.002676 -0.003234 -0.006716
6.14988 10.45229 7.17653 0.002427 0.000005 -0.000356
4.85847 6.82592 10.31377 0.003289 -0.000384 0.004756
5.93604 8.74692 11.42002 0.003847 0.005739 0.004857
8.17129 6.51282 8.22805 0.003182 -0.004048 -0.002230
5.79973 5.87827 8.15906 -0.007736 -0.009451 0.002453
7.62317 7.67379 5.73155 -0.003658 -0.001382 0.001903
5.97622 7.40734 5.64066 -0.009488 0.003758 -0.004636
3.81385 10.17827 10.44037 0.001013 -0.000726 -0.003478
3.13938 9.10754 9.33742 -0.003433 -0.000688 -0.004429
17.03248 7.38012 3.95208 0.003691 -0.001190 0.002516
18.67521 6.84756 4.34768 -0.001182 0.000818 -0.000699
18.28423 5.49188 7.15430 0.004210 -0.020587 -0.003715
15.12530 8.24375 6.27789 0.014143 -0.015992 -0.021826
15.65786 8.01864 7.95725 0.006129 -0.004888 0.016964
15.19108 6.61012 6.98164 0.003365 -0.040020 0.007819
15.02982 3.68874 3.94890 0.006895 -0.002546 0.003444
15.03212 5.23391 3.06810 -0.002037 -0.001124 0.002799
14.69701 5.20862 4.80976 0.000410 -0.002567 0.004755
17.67567 3.22318 5.75315 0.007678 -0.004311 -0.004190
17.63182 4.14290 2.29367 -0.008747 0.001429 -0.017198
20.12345 9.23763 8.11145 -0.005982 0.006102 -0.015367
20.41431 9.80529 5.75172 -0.000065 0.002518 -0.012173
18.36655 13.23034 9.06290 -0.001972 -0.005989 -0.015687
18.70120 10.92806 9.88958 -0.000566 0.001517 -0.021523
16.78806 12.49126 6.23665 -0.000677 0.007220 -0.001814
18.78979 13.88479 6.39350 -0.001527 -0.008576 -0.013053
18.12178 11.35125 4.02620 0.041156 0.107896 0.059385
19.56431 12.19346 4.11227 -0.184864 -0.003920 0.081084
21.41483 11.64150 9.77435 0.112308 -0.109969 0.038896
21.28275 13.16319 9.10011 0.109625 0.141250 -0.067518
-----------------------------------------------------------------------------------
total drift: -0.011182 -0.034494 0.024492
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5198631885 eV
energy without entropy= -383.5589923219 energy(sigma->0) = -383.53290623
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.179
2 0.672 1.504 0.017 2.194
3 0.672 1.506 0.017 2.195
4 0.672 1.491 0.013 2.176
5 0.673 1.508 0.017 2.197
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.959
8 0.672 0.961 0.318 1.951
9 0.674 0.966 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.960 0.335 1.962
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.273 1.913
15 0.678 0.980 0.237 1.895
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.218
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.947 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 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.231 0.014 3.208
30 0.963 2.240 0.014 3.217
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 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 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 0.165
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.159 0.004 0.000 0.164
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 1508444. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7966. 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): 303.494
User time (sec): 299.366
System time (sec): 4.128
Elapsed time (sec): 303.619
Maximum memory used (kb): 2923632.
Average memory used (kb): N/A
Minor page faults: 239015
Major page faults: 0
Voluntary context switches: 3241