iterations/neb0_image06_iter65_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 11:37:02
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.218 0.526 0.330- 31 1.10 32 1.10 8 1.85 7 1.87
2 0.270 0.396 0.284- 34 1.10 35 1.10 36 1.10 7 1.86
3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.643 0.482- 53 1.10 52 1.10 13 1.87 12 1.88
5 0.561 0.582 0.517- 57 1.09 55 1.09 56 1.12 12 1.86
6 0.593 0.775 0.480- 59 1.10 60 1.10 58 1.10 13 1.89
7 0.271 0.489 0.288- 18 1.65 17 1.65 2 1.86 1 1.87
8 0.171 0.535 0.250- 20 1.67 19 1.68 1 1.85 3 1.87
9 0.360 0.538 0.364- 42 1.49 43 1.50 18 1.63 25 1.74
10 0.444 0.470 0.345- 44 1.49 45 1.51 25 1.73 27 1.74
11 0.377 0.420 0.489- 46 1.48 47 1.49 26 1.72 25 1.76
12 0.612 0.577 0.445- 22 1.64 21 1.67 5 1.86 4 1.88
13 0.643 0.728 0.435- 24 1.66 23 1.67 4 1.87 6 1.89
14 0.635 0.422 0.431- 64 1.48 63 1.50 22 1.63 28 1.75
15 0.568 0.322 0.361- 65 1.49 66 1.50 30 1.73 28 1.75
16 0.563 0.367 0.556- 67 1.49 68 1.50 29 1.72 28 1.78
17 0.284 0.519 0.189- 33 0.98 7 1.65
18 0.309 0.513 0.362- 9 1.63 7 1.65
19 0.196 0.562 0.157- 40 0.97 8 1.68
20 0.136 0.595 0.279- 41 0.97 8 1.67
21 0.594 0.587 0.340- 54 0.98 12 1.67
22 0.631 0.501 0.458- 14 1.63 12 1.64
23 0.638 0.716 0.325- 61 0.97 13 1.67
24 0.688 0.775 0.449- 62 0.97 13 1.66
25 0.393 0.471 0.400- 10 1.73 9 1.74 11 1.76
26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72
27 0.451 0.555 0.326- 51 1.01 50 1.04 10 1.74
28 0.588 0.372 0.448- 15 1.75 14 1.75 16 1.78
29 0.599 0.386 0.642- 70 1.00 69 1.01 16 1.72
30 0.602 0.259 0.321- 72 1.02 71 1.02 15 1.73
31 0.207 0.498 0.389- 1 1.10
32 0.227 0.577 0.354- 1 1.10
33 0.260 0.542 0.160- 17 0.98
34 0.265 0.372 0.349- 2 1.10
35 0.302 0.376 0.257- 2 1.10
36 0.244 0.379 0.239- 2 1.10
37 0.114 0.462 0.182- 3 1.10
38 0.124 0.438 0.294- 3 1.10
39 0.162 0.414 0.209- 3 1.10
40 0.177 0.584 0.113- 19 0.97
41 0.108 0.581 0.305- 20 0.97
42 0.376 0.558 0.274- 9 1.49
43 0.363 0.596 0.427- 9 1.50
44 0.478 0.439 0.404- 10 1.49
45 0.447 0.434 0.257- 10 1.51
46 0.345 0.369 0.455- 11 1.48
47 0.417 0.388 0.528- 11 1.49
48 0.317 0.475 0.565- 26 1.02
49 0.364 0.490 0.619- 26 1.02
50 0.484 0.568 0.314- 27 1.04
51 0.438 0.587 0.371- 27 1.01
52 0.646 0.644 0.554- 4 1.10
53 0.688 0.632 0.475- 4 1.10
54 0.608 0.624 0.307- 21 0.98
55 0.567 0.588 0.588- 5 1.09
56 0.547 0.531 0.506- 5 1.12
57 0.538 0.618 0.492- 5 1.09
58 0.592 0.826 0.451- 6 1.10
59 0.595 0.782 0.553- 6 1.10
60 0.560 0.752 0.465- 6 1.10
61 0.643 0.753 0.286- 23 0.97
62 0.688 0.807 0.498- 24 0.97
63 0.644 0.416 0.333- 14 1.50
64 0.673 0.399 0.485- 14 1.48
65 0.526 0.290 0.393- 15 1.49
66 0.560 0.365 0.280- 15 1.50
67 0.526 0.416 0.565- 16 1.49
68 0.546 0.297 0.566- 16 1.50
69 0.604 0.434 0.658- 29 1.01
70 0.626 0.358 0.656- 29 1.00
71 0.627 0.270 0.276- 30 1.02
72 0.611 0.220 0.361- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.217936860 0.526210130 0.330131020
0.270444040 0.395580210 0.283676400
0.140098190 0.454978310 0.231808280
0.652748970 0.642871420 0.482073180
0.561419480 0.581605540 0.516546450
0.592810790 0.775472760 0.479912600
0.271131660 0.488724270 0.288456980
0.171310680 0.534892690 0.250017040
0.360386560 0.537979330 0.363708010
0.443746370 0.470010450 0.344753550
0.376565070 0.419876420 0.489237290
0.611874150 0.577449700 0.444715150
0.642659560 0.728261360 0.435315390
0.634657080 0.422221960 0.430900050
0.567867530 0.322474530 0.360587530
0.563130150 0.367323460 0.555700620
0.284064790 0.518626350 0.189033780
0.308612780 0.513312630 0.362081610
0.195861140 0.562469830 0.156644410
0.135588910 0.594789380 0.279222570
0.594496110 0.587333150 0.339934580
0.630588120 0.501079910 0.458358100
0.637794710 0.715544380 0.325447100
0.687846650 0.775498160 0.448921890
0.393088670 0.471289160 0.400132520
0.348646690 0.459024820 0.574997670
0.451304160 0.554954920 0.326439310
0.587565390 0.372236240 0.447658430
0.598784250 0.386010770 0.642361910
0.602223530 0.259295520 0.321449170
0.206871430 0.498009540 0.389267290
0.226614950 0.576872490 0.353678260
0.259529990 0.542126950 0.159602700
0.265081770 0.372370590 0.349266240
0.302089520 0.376339750 0.256875840
0.243739610 0.378648890 0.238602920
0.113528180 0.461525560 0.181952660
0.124488080 0.438061140 0.294378280
0.162041630 0.414455740 0.208609990
0.177094850 0.584462670 0.112884610
0.107514850 0.580875210 0.305183830
0.376123560 0.558474390 0.273858150
0.363402530 0.596108940 0.426694030
0.477503780 0.438588730 0.403914100
0.446701570 0.433661450 0.256888840
0.345237160 0.368631940 0.454701600
0.416949710 0.388027640 0.528313500
0.316950710 0.475456140 0.564987860
0.364259150 0.489664720 0.619215320
0.484392410 0.567819010 0.313803120
0.438150310 0.586772800 0.371305150
0.645902480 0.644256750 0.554381000
0.688481550 0.631669670 0.474720870
0.608422160 0.623902120 0.306756910
0.567274470 0.588468650 0.587989140
0.546666700 0.530754930 0.505779390
0.537655770 0.618390640 0.491591890
0.591530510 0.826115960 0.450761130
0.594543840 0.781999240 0.552705230
0.560359800 0.752157910 0.465348170
0.643258000 0.752859350 0.285561540
0.687773280 0.806567380 0.498402570
0.644259970 0.416499300 0.332892410
0.673174640 0.399145360 0.484558110
0.526067550 0.289756840 0.392853680
0.559552210 0.365087530 0.280116740
0.525765360 0.415967190 0.564635210
0.545795760 0.297438170 0.566293110
0.604126490 0.434304140 0.657742860
0.625666750 0.357814400 0.655672710
0.626622990 0.269916730 0.276238620
0.611258840 0.219878710 0.360599530
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)
0.21793686 0.52621013 0.33013102
0.27044404 0.39558021 0.28367640
0.14009819 0.45497831 0.23180828
0.65274897 0.64287142 0.48207318
0.56141948 0.58160554 0.51654645
0.59281079 0.77547276 0.47991260
0.27113166 0.48872427 0.28845698
0.17131068 0.53489269 0.25001704
0.36038656 0.53797933 0.36370801
0.44374637 0.47001045 0.34475355
0.37656507 0.41987642 0.48923729
0.61187415 0.57744970 0.44471515
0.64265956 0.72826136 0.43531539
0.63465708 0.42222196 0.43090005
0.56786753 0.32247453 0.36058753
0.56313015 0.36732346 0.55570062
0.28406479 0.51862635 0.18903378
0.30861278 0.51331263 0.36208161
0.19586114 0.56246983 0.15664441
0.13558891 0.59478938 0.27922257
0.59449611 0.58733315 0.33993458
0.63058812 0.50107991 0.45835810
0.63779471 0.71554438 0.32544710
0.68784665 0.77549816 0.44892189
0.39308867 0.47128916 0.40013252
0.34864669 0.45902482 0.57499767
0.45130416 0.55495492 0.32643931
0.58756539 0.37223624 0.44765843
0.59878425 0.38601077 0.64236191
0.60222353 0.25929552 0.32144917
0.20687143 0.49800954 0.38926729
0.22661495 0.57687249 0.35367826
0.25952999 0.54212695 0.15960270
0.26508177 0.37237059 0.34926624
0.30208952 0.37633975 0.25687584
0.24373961 0.37864889 0.23860292
0.11352818 0.46152556 0.18195266
0.12448808 0.43806114 0.29437828
0.16204163 0.41445574 0.20860999
0.17709485 0.58446267 0.11288461
0.10751485 0.58087521 0.30518383
0.37612356 0.55847439 0.27385815
0.36340253 0.59610894 0.42669403
0.47750378 0.43858873 0.40391410
0.44670157 0.43366145 0.25688884
0.34523716 0.36863194 0.45470160
0.41694971 0.38802764 0.52831350
0.31695071 0.47545614 0.56498786
0.36425915 0.48966472 0.61921532
0.48439241 0.56781901 0.31380312
0.43815031 0.58677280 0.37130515
0.64590248 0.64425675 0.55438100
0.68848155 0.63166967 0.47472087
0.60842216 0.62390212 0.30675691
0.56727447 0.58846865 0.58798914
0.54666670 0.53075493 0.50577939
0.53765577 0.61839064 0.49159189
0.59153051 0.82611596 0.45076113
0.59454384 0.78199924 0.55270523
0.56035980 0.75215791 0.46534817
0.64325800 0.75285935 0.28556154
0.68777328 0.80656738 0.49840257
0.64425997 0.41649930 0.33289241
0.67317464 0.39914536 0.48455811
0.52606755 0.28975684 0.39285368
0.55955221 0.36508753 0.28011674
0.52576536 0.41596719 0.56463521
0.54579576 0.29743817 0.56629311
0.60412649 0.43430414 0.65774286
0.62566675 0.35781440 0.65567271
0.62662299 0.26991673 0.27623862
0.61125884 0.21987871 0.36059953
position of ions in cartesian coordinates (Angst):
6.53810580 10.52420260 4.95196530
8.11332120 7.91160420 4.25514600
4.20294570 9.09956620 3.47712420
19.58246910 12.85742840 7.23109770
16.84258440 11.63211080 7.74819675
17.78432370 15.50945520 7.19868900
8.13394980 9.77448540 4.32685470
5.13932040 10.69785380 3.75025560
10.81159680 10.75958660 5.45562015
13.31239110 9.40020900 5.17130325
11.29695210 8.39752840 7.33855935
18.35622450 11.54899400 6.67072725
19.27978680 14.56522720 6.52973085
19.03971240 8.44443920 6.46350075
17.03602590 6.44949060 5.40881295
16.89390450 7.34646920 8.33550930
8.52194370 10.37252700 2.83550670
9.25838340 10.26625260 5.43122415
5.87583420 11.24939660 2.34966615
4.06766730 11.89578760 4.18833855
17.83488330 11.74666300 5.09901870
18.91764360 10.02159820 6.87537150
19.13384130 14.31088760 4.88170650
20.63539950 15.50996320 6.73382835
11.79266010 9.42578320 6.00198780
10.45940070 9.18049640 8.62496505
13.53912480 11.09909840 4.89658965
17.62696170 7.44472480 6.71487645
17.96352750 7.72021540 9.63542865
18.06670590 5.18591040 4.82173755
6.20614290 9.96019080 5.83900935
6.79844850 11.53744980 5.30517390
7.78589970 10.84253900 2.39404050
7.95245310 7.44741180 5.23899360
9.06268560 7.52679500 3.85313760
7.31218830 7.57297780 3.57904380
3.40584540 9.23051120 2.72928990
3.73464240 8.76122280 4.41567420
4.86124890 8.28911480 3.12914985
5.31284550 11.68925340 1.69326915
3.22544550 11.61750420 4.57775745
11.28370680 11.16948780 4.10787225
10.90207590 11.92217880 6.40041045
14.32511340 8.77177460 6.05871150
13.40104710 8.67322900 3.85333260
10.35711480 7.37263880 6.82052400
12.50849130 7.76055280 7.92470250
9.50852130 9.50912280 8.47481790
10.92777450 9.79329440 9.28822980
14.53177230 11.35638020 4.70704680
13.14450930 11.73545600 5.56957725
19.37707440 12.88513500 8.31571500
20.65444650 12.63339340 7.12081305
18.25266480 12.47804240 4.60135365
17.01823410 11.76937300 8.81983710
16.40000100 10.61509860 7.58669085
16.12967310 12.36781280 7.37387835
17.74591530 16.52231920 6.76141695
17.83631520 15.63998480 8.29057845
16.81079400 15.04315820 6.98022255
19.29774000 15.05718700 4.28342310
20.63319840 16.13134760 7.47603855
19.32779910 8.32998600 4.99338615
20.19523920 7.98290720 7.26837165
15.78202650 5.79513680 5.89280520
16.78656630 7.30175060 4.20175110
15.77296080 8.31934380 8.46952815
16.37387280 5.94876340 8.49439665
18.12379470 8.68608280 9.86614290
18.77000250 7.15628800 9.83509065
18.79868970 5.39833460 4.14357930
18.33776520 4.39757420 5.40899295
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2386
Maximum index for augmentation-charges 1419 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448221E+04 (-0.4423501E+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 = 14778.71388338
-Hartree energ DENC = -20294.06247141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14218283
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03176783
eigenvalues EBANDS = -1106.45456432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.22075050 eV
energy without entropy = 1448.18898267 energy(sigma->0) = 1448.21016122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217130E+04 (-0.1140267E+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 = 14778.71388338
-Hartree energ DENC = -20294.06247141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14218283
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02908907
eigenvalues EBANDS = -2323.58222218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.09041388 eV
energy without entropy = 231.06132481 energy(sigma->0) = 231.08071752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5945737E+03 (-0.5910833E+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 = 14778.71388338
-Hartree energ DENC = -20294.06247141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14218283
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01986724
eigenvalues EBANDS = -2918.14670635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.48329212 eV
energy without entropy = -363.50315936 energy(sigma->0) = -363.48991453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6930956E+02 (-0.6904267E+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 = 14778.71388338
-Hartree energ DENC = -20294.06247141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14218283
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01407867
eigenvalues EBANDS = -2987.45048274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.79285708 eV
energy without entropy = -432.80693575 energy(sigma->0) = -432.79754997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1556422E+01 (-0.1553697E+01)
number of electron 183.9999880 magnetization
augmentation part 8.2925762 magnetization
Broyden mixing:
rms(total) = 0.42715E+01 rms(broyden)= 0.42691E+01
rms(prec ) = 0.44317E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -20294.06247141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.14218283
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01405383
eigenvalues EBANDS = -2989.00687966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.34927884 eV
energy without entropy = -434.36333267 energy(sigma->0) = -434.35396345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4604106E+02 (-0.1500803E+02)
number of electron 183.9999907 magnetization
augmentation part 6.3893085 magnetization
Broyden mixing:
rms(total) = 0.20885E+01 rms(broyden)= 0.20877E+01
rms(prec ) = 0.21267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -20723.39490219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.45155655
PAW double counting = 10139.71698168 -9994.23325276
entropy T*S EENTRO = 0.04553024
eigenvalues EBANDS = -2533.84971804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.30821554 eV
energy without entropy = -388.35374579 energy(sigma->0) = -388.32339229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3454688E+01 (-0.1345883E+01)
number of electron 183.9999911 magnetization
augmentation part 6.1026246 magnetization
Broyden mixing:
rms(total) = 0.10413E+01 rms(broyden)= 0.10410E+01
rms(prec ) = 0.10663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
1.2840 1.2840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -20865.95785017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.61209631
PAW double counting = 15053.44615309 -14908.67707309
entropy T*S EENTRO = 0.02635407
eigenvalues EBANDS = -2395.25879702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.85352783 eV
energy without entropy = -384.87988190 energy(sigma->0) = -384.86231252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1452008E+01 (-0.2187330E+00)
number of electron 183.9999909 magnetization
augmentation part 6.1909065 magnetization
Broyden mixing:
rms(total) = 0.43974E+00 rms(broyden)= 0.43965E+00
rms(prec ) = 0.45934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4643
2.2485 1.0722 1.0722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -20939.75839233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.60382310
PAW double counting = 17285.06855878 -17140.52042566
entropy T*S EENTRO = 0.03680856
eigenvalues EBANDS = -2323.78748095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40151952 eV
energy without entropy = -383.43832808 energy(sigma->0) = -383.41378904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5442283E+00 (-0.1731328E+00)
number of electron 183.9999908 magnetization
augmentation part 6.1671947 magnetization
Broyden mixing:
rms(total) = 0.14026E+00 rms(broyden)= 0.14010E+00
rms(prec ) = 0.15914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
2.2860 1.1011 0.9248 0.9248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -21021.51337549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.67847981
PAW double counting = 18942.62391325 -18798.37190853
entropy T*S EENTRO = 0.02481738
eigenvalues EBANDS = -2245.25480659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85729119 eV
energy without entropy = -382.88210857 energy(sigma->0) = -382.86556365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6266243E-01 (-0.4775531E-01)
number of electron 183.9999909 magnetization
augmentation part 6.1596013 magnetization
Broyden mixing:
rms(total) = 0.85687E-01 rms(broyden)= 0.85609E-01
rms(prec ) = 0.10240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2424
2.2914 1.1773 0.9446 0.8993 0.8993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -21039.57389172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17169127
PAW double counting = 19037.43471301 -18893.15835292
entropy T*S EENTRO = 0.01486821
eigenvalues EBANDS = -2227.63924559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79462877 eV
energy without entropy = -382.80949698 energy(sigma->0) = -382.79958484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3323334E-01 (-0.5674873E-02)
number of electron 183.9999909 magnetization
augmentation part 6.1553272 magnetization
Broyden mixing:
rms(total) = 0.62401E-01 rms(broyden)= 0.62362E-01
rms(prec ) = 0.78584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2923
2.2295 1.4072 0.9625 0.9625 1.0959 1.0959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -21052.95971077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45385562
PAW double counting = 19061.06674730 -18916.75506732
entropy T*S EENTRO = 0.02721540
eigenvalues EBANDS = -2214.55002464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76139543 eV
energy without entropy = -382.78861084 energy(sigma->0) = -382.77046723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1977281E-01 (-0.1636836E-01)
number of electron 183.9999909 magnetization
augmentation part 6.1502770 magnetization
Broyden mixing:
rms(total) = 0.92003E-01 rms(broyden)= 0.91850E-01
rms(prec ) = 0.10546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2462
2.1819 2.1819 1.1006 1.1006 0.7337 0.7124 0.7124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -21071.05862357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76366251
PAW double counting = 19041.17976871 -18896.81549032
entropy T*S EENTRO = 0.03222927
eigenvalues EBANDS = -2196.79875819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.74162262 eV
energy without entropy = -382.77385189 energy(sigma->0) = -382.75236571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1965185E-01 (-0.2103270E-01)
number of electron 183.9999909 magnetization
augmentation part 6.1535184 magnetization
Broyden mixing:
rms(total) = 0.41494E-01 rms(broyden)= 0.41167E-01
rms(prec ) = 0.51986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2427
2.3972 2.3972 1.1018 1.1018 0.8492 0.8622 0.8622 0.3701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -21083.82144136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95069509
PAW double counting = 19023.38323646 -18878.97860635
entropy T*S EENTRO = 0.04122634
eigenvalues EBANDS = -2184.25266993
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72197077 eV
energy without entropy = -382.76319711 energy(sigma->0) = -382.73571289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7486314E-03 (-0.1872379E-02)
number of electron 183.9999909 magnetization
augmentation part 6.1510177 magnetization
Broyden mixing:
rms(total) = 0.42367E-01 rms(broyden)= 0.42342E-01
rms(prec ) = 0.50399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
2.5932 2.5932 1.0117 1.0117 1.1471 1.1471 0.9333 0.5242 0.5242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -21095.69906398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13790255
PAW double counting = 19021.45194548 -18877.02902550
entropy T*S EENTRO = 0.04011930
eigenvalues EBANDS = -2172.57868896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72122214 eV
energy without entropy = -382.76134144 energy(sigma->0) = -382.73459524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2239940E-02 (-0.6605378E-03)
number of electron 183.9999909 magnetization
augmentation part 6.1491243 magnetization
Broyden mixing:
rms(total) = 0.36703E-01 rms(broyden)= 0.36700E-01
rms(prec ) = 0.42914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3060
3.1936 2.5157 1.2400 1.2400 0.9600 0.9600 0.8961 0.7973 0.7973 0.4594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -21107.54852259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28587695
PAW double counting = 19009.21425254 -18864.77778467
entropy T*S EENTRO = 0.04066427
eigenvalues EBANDS = -2160.89353755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72346208 eV
energy without entropy = -382.76412635 energy(sigma->0) = -382.73701684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.3689322E-02 (-0.9250419E-03)
number of electron 183.9999909 magnetization
augmentation part 6.1470744 magnetization
Broyden mixing:
rms(total) = 0.11763E-01 rms(broyden)= 0.11594E-01
rms(prec ) = 0.16551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3104
3.5152 2.5289 1.3641 1.3641 1.0140 1.0140 0.8624 0.8624 0.7143 0.7143
0.4608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -21116.98006091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38079013
PAW double counting = 18992.28597774 -18847.83764564
entropy T*S EENTRO = 0.03870795
eigenvalues EBANDS = -2151.57050965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72715140 eV
energy without entropy = -382.76585936 energy(sigma->0) = -382.74005406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9121920E-02 (-0.5064388E-03)
number of electron 183.9999909 magnetization
augmentation part 6.1467332 magnetization
Broyden mixing:
rms(total) = 0.22281E-01 rms(broyden)= 0.22243E-01
rms(prec ) = 0.25318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3108
3.7762 2.4766 1.3688 1.3688 1.0695 1.0695 0.7677 0.7677 0.9950 0.9672
0.6215 0.4803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -21122.90475255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41398073
PAW double counting = 18979.77130464 -18835.31805069
entropy T*S EENTRO = 0.03669739
eigenvalues EBANDS = -2145.69104183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73627332 eV
energy without entropy = -382.77297072 energy(sigma->0) = -382.74850579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6515453E-02 (-0.8899592E-04)
number of electron 183.9999909 magnetization
augmentation part 6.1470162 magnetization
Broyden mixing:
rms(total) = 0.17346E-01 rms(broyden)= 0.17345E-01
rms(prec ) = 0.19643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4174
4.6317 2.5598 1.7283 1.3659 1.3659 1.0670 1.0670 1.0841 0.8241 0.8241
0.7191 0.7191 0.4702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -21126.94525570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43813120
PAW double counting = 18981.18609348 -18836.73199834
entropy T*S EENTRO = 0.03698184
eigenvalues EBANDS = -2141.68233024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.74278878 eV
energy without entropy = -382.77977062 energy(sigma->0) = -382.75511606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9109470E-02 (-0.2363683E-03)
number of electron 183.9999909 magnetization
augmentation part 6.1473023 magnetization
Broyden mixing:
rms(total) = 0.43037E-02 rms(broyden)= 0.41867E-02
rms(prec ) = 0.56265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4931
5.5727 2.5956 2.3840 1.3053 1.1406 1.1406 1.1708 1.1708 0.8273 0.8273
0.8670 0.7158 0.7158 0.4698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -21131.91851751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45963101
PAW double counting = 18980.50650001 -18836.05079481
entropy T*S EENTRO = 0.03818711
eigenvalues EBANDS = -2136.74249305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75189825 eV
energy without entropy = -382.79008536 energy(sigma->0) = -382.76462728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6046369E-02 (-0.7020529E-04)
number of electron 183.9999909 magnetization
augmentation part 6.1468327 magnetization
Broyden mixing:
rms(total) = 0.36479E-02 rms(broyden)= 0.36427E-02
rms(prec ) = 0.44105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
6.0945 2.6516 2.4928 1.1243 1.1243 1.2335 1.2335 1.2304 0.8326 0.8326
0.8991 0.8991 0.7320 0.7320 0.4698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -21134.05802785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46599638
PAW double counting = 18983.07300458 -18838.61783464
entropy T*S EENTRO = 0.03768854
eigenvalues EBANDS = -2134.61436059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75794462 eV
energy without entropy = -382.79563315 energy(sigma->0) = -382.77050746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3504334E-02 (-0.1465701E-04)
number of electron 183.9999909 magnetization
augmentation part 6.1470072 magnetization
Broyden mixing:
rms(total) = 0.23634E-02 rms(broyden)= 0.23629E-02
rms(prec ) = 0.29733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5665
6.5537 3.0627 2.4636 1.5107 1.5107 1.2449 1.2449 0.8166 0.8166 1.0516
1.0516 0.9936 0.7901 0.7413 0.7413 0.4699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -21134.79683467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46213536
PAW double counting = 18984.88556273 -18840.42992047
entropy T*S EENTRO = 0.03766808
eigenvalues EBANDS = -2133.87564896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76144895 eV
energy without entropy = -382.79911703 energy(sigma->0) = -382.77400498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4367830E-02 (-0.2339524E-04)
number of electron 183.9999909 magnetization
augmentation part 6.1469196 magnetization
Broyden mixing:
rms(total) = 0.14719E-02 rms(broyden)= 0.14690E-02
rms(prec ) = 0.18532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6474
7.4344 3.5584 2.3377 2.3377 1.2958 1.2958 1.0838 1.0838 1.1012 1.1012
0.8219 0.8219 0.8936 0.8936 0.7376 0.7376 0.4698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -21135.40819378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45591464
PAW double counting = 18988.38891624 -18843.93369805
entropy T*S EENTRO = 0.03751254
eigenvalues EBANDS = -2133.26185735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76581678 eV
energy without entropy = -382.80332932 energy(sigma->0) = -382.77832096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2205631E-02 (-0.1082522E-04)
number of electron 183.9999909 magnetization
augmentation part 6.1469311 magnetization
Broyden mixing:
rms(total) = 0.13220E-02 rms(broyden)= 0.13217E-02
rms(prec ) = 0.15099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6696
7.7453 3.9367 2.4530 2.4530 1.1943 1.1943 1.2602 1.2602 0.8168 0.8168
1.0711 1.0711 1.1250 0.4698 0.7316 0.7316 0.9130 0.8090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -21135.72052251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45159677
PAW double counting = 18988.73976127 -18844.28395113
entropy T*S EENTRO = 0.03752995
eigenvalues EBANDS = -2132.94802574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76802241 eV
energy without entropy = -382.80555236 energy(sigma->0) = -382.78053239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9056357E-03 (-0.4634097E-05)
number of electron 183.9999909 magnetization
augmentation part 6.1467672 magnetization
Broyden mixing:
rms(total) = 0.13447E-02 rms(broyden)= 0.13444E-02
rms(prec ) = 0.14805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6434
7.7707 4.0392 2.4387 2.4387 1.3517 1.3517 1.2978 1.2978 1.0024 1.0024
0.8232 0.8232 0.4698 0.9985 0.9985 0.7409 0.7409 0.8190 0.8190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -21135.82142411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45073514
PAW double counting = 18988.68532031 -18844.22978180
entropy T*S EENTRO = 0.03752093
eigenvalues EBANDS = -2132.84688749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76892805 eV
energy without entropy = -382.80644898 energy(sigma->0) = -382.78143502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3999324E-03 (-0.1979807E-05)
number of electron 183.9999909 magnetization
augmentation part 6.1468104 magnetization
Broyden mixing:
rms(total) = 0.11666E-02 rms(broyden)= 0.11613E-02
rms(prec ) = 0.13158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6954
8.1580 4.5440 2.5663 2.5663 1.5593 1.5593 1.1014 1.1014 1.2681 1.2681
0.8189 0.8189 1.0283 1.0283 0.4698 0.9703 0.7507 0.7507 0.7895 0.7895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -21135.85442287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45055759
PAW double counting = 18988.79310348 -18844.33777908
entropy T*S EENTRO = 0.03766394
eigenvalues EBANDS = -2132.81404001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76932798 eV
energy without entropy = -382.80699192 energy(sigma->0) = -382.78188263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.3908564E-03 (-0.2512714E-05)
number of electron 183.9999909 magnetization
augmentation part 6.1468798 magnetization
Broyden mixing:
rms(total) = 0.10186E-02 rms(broyden)= 0.10183E-02
rms(prec ) = 0.11295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6773
8.1784 4.8433 2.5212 2.5212 1.6530 1.6530 1.0865 1.0865 1.1999 1.1999
0.8201 0.8201 1.0800 1.0800 0.4698 0.7374 0.7374 0.9683 0.8913 0.8913
0.7843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -21135.87361995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44948430
PAW double counting = 18989.01490219 -18844.55950260
entropy T*S EENTRO = 0.03765255
eigenvalues EBANDS = -2132.79422430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76971884 eV
energy without entropy = -382.80737139 energy(sigma->0) = -382.78226969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1014733E-03 (-0.3825606E-06)
number of electron 183.9999909 magnetization
augmentation part 6.1468561 magnetization
Broyden mixing:
rms(total) = 0.56669E-03 rms(broyden)= 0.56610E-03
rms(prec ) = 0.63763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7053
8.3556 5.1640 2.6887 2.6887 1.9960 1.5255 1.1248 1.1248 1.2205 1.2205
0.8202 0.8202 1.1471 1.1471 1.0494 1.0494 0.4698 0.7408 0.7408 0.9003
0.7615 0.7615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -21135.87405467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44932716
PAW double counting = 18989.02316220 -18844.56783981
entropy T*S EENTRO = 0.03759282
eigenvalues EBANDS = -2132.79359698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76982031 eV
energy without entropy = -382.80741313 energy(sigma->0) = -382.78235125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1403291E-03 (-0.4478056E-06)
number of electron 183.9999909 magnetization
augmentation part 6.1468501 magnetization
Broyden mixing:
rms(total) = 0.31323E-03 rms(broyden)= 0.31244E-03
rms(prec ) = 0.34929E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7133
8.3295 5.4583 2.8310 2.6491 1.9784 1.4308 1.4308 1.6537 1.0900 1.0900
1.1310 1.1310 0.8201 0.8201 1.0975 1.0975 0.4698 0.7469 0.7469 0.8505
0.8505 0.8507 0.8507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -21135.88530744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44906055
PAW double counting = 18988.54574921 -18844.09037942
entropy T*S EENTRO = 0.03755470
eigenvalues EBANDS = -2132.78222721
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76996064 eV
energy without entropy = -382.80751534 energy(sigma->0) = -382.78247887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6199632E-04 (-0.1749271E-06)
number of electron 183.9999909 magnetization
augmentation part 6.1468341 magnetization
Broyden mixing:
rms(total) = 0.17119E-03 rms(broyden)= 0.17084E-03
rms(prec ) = 0.19917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7603
8.5423 5.8797 3.2358 2.8229 2.2929 1.7718 1.4095 1.4095 1.1055 1.1055
1.2299 1.2299 0.8204 0.8204 0.4698 1.1005 1.1005 1.0014 1.0014 0.7428
0.7428 0.8278 0.7927 0.7927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -21135.89582251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44924851
PAW double counting = 18988.46724442 -18844.01188005
entropy T*S EENTRO = 0.03754461
eigenvalues EBANDS = -2132.77194660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77002263 eV
energy without entropy = -382.80756725 energy(sigma->0) = -382.78253750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5165170E-04 (-0.1917644E-06)
number of electron 183.9999909 magnetization
augmentation part 6.1468241 magnetization
Broyden mixing:
rms(total) = 0.24595E-03 rms(broyden)= 0.24508E-03
rms(prec ) = 0.26998E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7427
8.6956 6.0657 3.5132 2.5447 2.3822 1.5582 1.5582 1.1715 1.1715 1.2132
1.2132 1.1774 1.1774 0.8202 0.8202 1.1434 1.1434 0.4698 0.9138 0.9138
0.7410 0.7410 0.8731 0.7729 0.7729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -21135.90836039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44922611
PAW double counting = 18988.36690912 -18843.91152205
entropy T*S EENTRO = 0.03752238
eigenvalues EBANDS = -2132.75943843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77007429 eV
energy without entropy = -382.80759666 energy(sigma->0) = -382.78258174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6862290E-05 (-0.6055154E-07)
number of electron 183.9999909 magnetization
augmentation part 6.1468241 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14778.71388338
-Hartree energ DENC = -21135.90888627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44915028
PAW double counting = 18988.37566180 -18843.92026052
entropy T*S EENTRO = 0.03753280
eigenvalues EBANDS = -2132.75886822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77008115 eV
energy without entropy = -382.80761395 energy(sigma->0) = -382.78259208
--------------------------------------------------------------------------------------------------------
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 -57.4989 2 -57.4124 3 -57.9439 4 -57.7530 5 -57.4474
6 -58.0211 7 -93.0129 8 -93.4535 9 -92.9647 10 -92.8142
11 -92.7270 12 -93.2189 13 -93.6365 14 -93.1607 15 -92.7562
16 -92.9448 17 -79.3826 18 -79.6955 19 -80.4045 20 -80.2065
21 -79.6316 22 -79.9116 23 -80.4556 24 -80.2866 25 -71.8436
26 -72.1581 27 -72.2422 28 -71.9767 29 -72.4447 30 -72.1209
31 -41.6795 32 -41.5701 33 -43.4537 34 -41.2008 35 -41.1668
36 -41.2643 37 -41.7428 38 -41.7836 39 -41.7096 40 -44.7280
41 -44.6608 42 -39.6520 43 -39.8481 44 -39.7582 45 -39.7653
46 -39.6418 47 -39.7910 48 -42.8577 49 -42.8780 50 -42.6336
51 -43.2194 52 -41.8680 53 -41.7548 54 -43.7038 55 -41.4265
56 -41.1183 57 -41.3656 58 -41.7674 59 -41.8094 60 -41.7208
61 -44.7878 62 -44.7495 63 -39.8246 64 -39.8712 65 -39.7877
66 -39.6805 67 -39.8427 68 -39.8764 69 -43.2641 70 -43.2838
71 -42.8285 72 -42.8549
E-fermi : -5.0566 XC(G=0): -1.0303 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0301 2.00000
2 -24.9754 2.00000
3 -24.5095 2.00000
4 -24.4299 2.00000
5 -24.2507 2.00000
6 -24.1085 2.00000
7 -23.7554 2.00000
8 -23.5863 2.00000
9 -20.6787 2.00000
10 -20.6706 2.00000
11 -20.2863 2.00000
12 -20.2546 2.00000
13 -19.5363 2.00000
14 -19.4152 2.00000
15 -17.2927 2.00000
16 -17.2131 2.00000
17 -16.8189 2.00000
18 -16.6910 2.00000
19 -16.3430 2.00000
20 -16.2695 2.00000
21 -13.7474 2.00000
22 -13.5714 2.00000
23 -13.4504 2.00000
24 -13.1943 2.00000
25 -12.8317 2.00000
26 -12.7879 2.00000
27 -12.5275 2.00000
28 -12.4669 2.00000
29 -12.3109 2.00000
30 -12.2129 2.00000
31 -11.8024 2.00000
32 -11.6603 2.00000
33 -11.6274 2.00000
34 -11.3540 2.00000
35 -11.2532 2.00000
36 -11.2197 2.00000
37 -10.5725 2.00000
38 -10.4012 2.00000
39 -10.3052 2.00000
40 -10.1632 2.00000
41 -10.0221 2.00000
42 -9.9151 2.00000
43 -9.7998 2.00000
44 -9.7621 2.00000
45 -9.6526 2.00000
46 -9.5805 2.00000
47 -9.5499 2.00000
48 -9.4822 2.00000
49 -9.3907 2.00000
50 -9.3054 2.00000
51 -9.2362 2.00000
52 -9.1911 2.00000
53 -9.1001 2.00000
54 -9.0549 2.00000
55 -9.0278 2.00000
56 -8.9266 2.00000
57 -8.8039 2.00000
58 -8.7453 2.00000
59 -8.6578 2.00000
60 -8.6212 2.00000
61 -8.5081 2.00000
62 -8.3586 2.00000
63 -8.2145 2.00000
64 -8.1902 2.00000
65 -8.1236 2.00000
66 -8.0651 2.00000
67 -7.9574 2.00000
68 -7.8902 2.00000
69 -7.8713 2.00000
70 -7.7697 2.00000
71 -7.6305 2.00000
72 -7.5388 2.00000
73 -7.4782 2.00000
74 -7.3670 2.00000
75 -7.2307 2.00000
76 -7.1972 2.00000
77 -7.0653 2.00000
78 -7.0026 2.00000
79 -6.9186 2.00000
80 -6.8408 2.00000
81 -6.7778 2.00000
82 -6.7056 2.00000
83 -6.6158 2.00000
84 -6.5531 2.00000
85 -6.1278 2.00000
86 -6.0261 2.00000
87 -5.9483 2.00000
88 -5.6358 2.00033
89 -5.5682 2.00178
90 -5.3567 2.05527
91 -5.2458 2.03712
92 -5.1926 1.90550
93 -0.8360 -0.00000
94 -0.7461 -0.00000
95 -0.4150 -0.00000
96 -0.2877 -0.00000
97 -0.2096 -0.00000
98 -0.1287 -0.00000
99 -0.0756 -0.00000
100 -0.0252 -0.00000
101 0.1564 -0.00000
102 0.1929 -0.00000
103 0.2457 -0.00000
104 0.3292 0.00000
105 0.3681 0.00000
106 0.4068 0.00000
107 0.4931 0.00000
108 0.5153 0.00000
109 0.5494 0.00000
110 0.5866 0.00000
111 0.5954 0.00000
112 0.6739 0.00000
113 0.6924 0.00000
114 0.7030 0.00000
115 0.7475 0.00000
116 0.7931 0.00000
117 0.8096 0.00000
118 0.8167 0.00000
119 0.8468 0.00000
120 0.8794 0.00000
121 0.8983 0.00000
122 0.9149 0.00000
123 0.9700 0.00000
124 1.0130 0.00000
125 1.0417 0.00000
126 1.0771 0.00000
127 1.0888 0.00000
128 1.1057 0.00000
129 1.1427 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
10.175 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.531 17.991 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.311 0.002 -0.003 8.436 -0.003 0.005
0.003 0.004 0.002 -4.309 0.001 -0.003 8.432 -0.002
-0.001 -0.001 -0.003 0.001 -4.305 0.005 -0.002 8.424
-0.004 -0.005 8.436 -0.003 0.005 -18.641 0.005 -0.010
-0.010 -0.013 -0.003 8.432 -0.002 0.005 -18.633 0.003
0.003 0.004 0.005 -0.002 8.424 -0.010 0.003 -18.618
total augmentation occupancy for first ion, spin component: 1
7.341 -3.124 0.094 0.194 -0.018 0.014 0.030 -0.003
-3.124 1.357 -0.072 -0.154 0.024 -0.008 -0.017 0.002
0.094 -0.072 1.593 -0.002 -0.008 0.138 -0.003 0.005
0.194 -0.154 -0.002 1.594 0.006 -0.003 0.133 -0.001
-0.018 0.024 -0.008 0.006 1.622 0.005 -0.001 0.126
0.014 -0.008 0.138 -0.003 0.005 0.012 -0.001 0.001
0.030 -0.017 -0.003 0.133 -0.001 -0.001 0.011 -0.000
-0.003 0.002 0.005 -0.001 0.126 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4727.02796 4334.14312 5717.53006 576.92774 -501.51972 1196.51025
Hartree 6702.50242 6445.87352 7987.55451 526.45226 -430.27175 1172.78745
E(xc) -723.86097 -724.35696 -724.30044 0.10942 -0.32485 -0.22053
Local -13410.40023-12768.30052-15683.83748 -1105.70548 911.38951 -2374.70689
n-local -65.32195 -61.61011 -64.87544 -1.37240 1.12530 -0.75893
augment 10.78313 10.27890 9.99029 -0.12065 1.40156 -0.05448
Kinetic 2741.32644 2740.64465 2732.53843 3.78343 17.97773 7.15464
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.1804622 -10.5646563 -12.6373304 0.0743205 -0.2222257 0.7114991
in kB -0.9222243 -1.8807170 -2.2496938 0.0132305 -0.0395605 0.1266609
external PRESSURE = -1.6842117 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
-----------------------------------------------------------------------------------------------
0.107E+03 -.313E+02 -.105E+03 -.106E+03 0.300E+02 0.102E+03 -.107E+01 0.131E+01 0.323E+01 -.262E-03 -.485E-04 0.142E-03
0.615E+02 0.186E+03 0.252E+02 -.611E+02 -.183E+03 -.248E+02 -.443E+00 -.300E+01 -.410E+00 -.162E-03 -.332E-03 -.930E-04
0.157E+03 0.113E+03 0.273E+02 -.155E+03 -.111E+03 -.272E+02 -.185E+01 -.254E+01 -.168E+00 -.119E-03 -.443E-04 -.263E-04
-.157E+03 -.247E+02 -.856E+02 0.155E+03 0.244E+02 0.825E+02 0.144E+01 0.345E+00 0.310E+01 0.451E-04 -.266E-03 0.400E-04
0.657E+02 -.606E+02 -.124E+03 -.630E+02 0.608E+02 0.123E+03 -.283E+01 -.997E+00 0.122E+01 0.361E-03 -.274E-03 0.215E-03
0.557E+02 -.144E+03 -.584E+02 -.535E+02 0.142E+03 0.571E+02 -.212E+01 0.194E+01 0.135E+01 0.846E-04 -.254E-04 0.169E-03
0.882E+02 0.598E+02 0.365E+01 -.907E+02 -.613E+02 -.451E+01 0.241E+01 0.150E+01 0.905E+00 -.229E-03 -.185E-03 -.680E-04
0.122E+03 0.228E+02 -.170E+02 -.122E+03 -.256E+02 0.191E+02 -.124E+00 0.288E+01 -.206E+01 -.141E-03 -.197E-04 0.226E-04
-.123E+02 -.159E+03 0.114E+02 0.133E+02 0.161E+03 -.138E+02 -.110E+01 -.141E+01 0.234E+01 -.600E-03 0.133E-04 0.287E-03
-.683E+02 0.108E+03 0.818E+02 0.695E+02 -.107E+03 -.803E+02 -.118E+01 -.458E+00 -.124E+01 0.470E-03 -.110E-02 0.930E-04
0.127E+02 0.161E+03 -.851E+02 -.133E+02 -.164E+03 0.865E+02 0.518E+00 0.250E+01 -.153E+01 0.126E-03 -.707E-03 0.269E-03
-.718E+02 -.522E+02 -.438E+02 0.690E+02 0.548E+02 0.460E+02 0.245E+01 -.235E+01 -.238E+01 0.279E-03 -.443E-03 0.301E-04
-.405E+02 -.861E+02 -.516E+02 0.393E+02 0.859E+02 0.539E+02 0.993E+00 0.271E+00 -.232E+01 0.954E-04 -.178E-03 0.430E-04
-.199E+03 0.109E+03 0.539E+02 0.202E+03 -.111E+03 -.557E+02 -.284E+01 0.183E+01 0.138E+01 -.375E-03 -.929E-03 -.121E-03
0.485E+02 0.101E+03 0.881E+02 -.502E+02 -.102E+03 -.901E+02 0.175E+01 0.320E+00 0.149E+01 0.163E-02 -.127E-02 -.192E-03
0.672E+02 0.114E+03 -.979E+02 -.691E+02 -.114E+03 0.999E+02 0.198E+01 -.116E-01 -.236E+01 0.563E-03 -.296E-03 -.757E-03
-.748E+02 -.481E+02 0.271E+03 0.110E+03 0.413E+02 -.283E+03 -.351E+02 0.676E+01 0.117E+02 -.213E-03 -.157E-03 -.646E-03
0.969E+02 -.749E+02 -.123E+03 -.107E+03 0.746E+02 0.143E+03 0.943E+01 0.209E+00 -.192E+02 -.841E-03 -.157E-03 0.273E-03
0.703E+02 -.121E+03 0.242E+03 -.360E+02 0.114E+03 -.239E+03 -.343E+02 0.721E+01 -.236E+01 -.810E-04 -.158E-03 -.308E-03
0.242E+03 -.228E+03 -.555E+02 -.227E+03 0.262E+03 0.477E+02 -.153E+02 -.340E+02 0.770E+01 -.198E-03 -.175E-03 0.223E-03
0.230E+02 0.526E+00 0.260E+03 -.488E+02 -.249E+02 -.270E+03 0.260E+02 0.243E+02 0.958E+01 0.623E-03 -.544E-03 -.212E-03
-.242E+03 0.512E+02 -.570E+02 0.251E+03 -.498E+02 0.690E+02 -.857E+01 -.135E+01 -.119E+02 0.343E-04 -.105E-02 -.140E-03
-.882E+02 -.104E+03 0.256E+03 0.802E+02 0.699E+02 -.261E+03 0.805E+01 0.340E+02 0.476E+01 0.170E-03 -.211E-03 -.366E-03
-.300E+03 -.194E+03 -.136E+02 0.325E+03 0.185E+03 -.133E+02 -.256E+02 0.856E+01 0.268E+02 -.106E-03 -.146E-03 0.143E-03
-.314E+01 0.756E+02 -.225E+02 0.213E+01 -.777E+02 0.241E+02 0.963E+00 0.194E+01 -.153E+01 -.319E-03 -.733E-03 0.437E-03
0.925E+02 0.389E+02 -.207E+03 -.910E+02 -.539E+02 0.210E+03 -.161E+01 0.151E+02 -.298E+01 -.129E-03 -.653E-04 0.578E-03
-.294E+02 -.132E+03 0.121E+03 0.202E+02 0.129E+03 -.137E+03 0.113E+02 0.287E+01 0.152E+02 0.123E-02 0.184E-03 0.369E-03
-.410E+02 0.121E+03 0.351E+01 0.397E+02 -.120E+03 -.326E+01 0.135E+01 0.132E+00 0.524E+00 0.638E-03 -.115E-02 -.481E-03
-.720E+02 0.847E+02 -.209E+03 0.589E+02 -.904E+02 0.214E+03 0.126E+02 0.555E+01 -.522E+01 0.128E-03 -.286E-03 -.631E-03
-.747E+02 0.182E+03 0.101E+03 0.610E+02 -.182E+03 -.106E+03 0.137E+02 0.411E+00 0.545E+01 -.447E-03 0.134E-03 -.122E-03
0.452E+02 0.275E+02 -.727E+02 -.467E+02 -.302E+02 0.770E+02 0.155E+01 0.266E+01 -.428E+01 -.669E-04 -.149E-04 0.813E-04
0.102E+02 -.748E+02 -.421E+02 -.893E+01 0.796E+02 0.438E+02 -.125E+01 -.484E+01 -.175E+01 -.586E-04 0.100E-04 0.591E-04
0.452E+02 -.517E+02 0.771E+02 -.512E+02 0.556E+02 -.810E+02 0.596E+01 -.391E+01 0.382E+01 -.878E-06 -.259E-04 -.846E-04
0.280E+02 0.638E+02 -.497E+02 -.287E+02 -.661E+02 0.546E+02 0.748E+00 0.232E+01 -.482E+01 -.286E-04 -.629E-04 -.225E-04
-.347E+02 0.610E+02 0.336E+02 0.394E+02 -.629E+02 -.356E+02 -.465E+01 0.192E+01 0.197E+01 -.492E-04 -.893E-04 -.266E-04
0.506E+02 0.590E+02 0.413E+02 -.544E+02 -.607E+02 -.446E+02 0.383E+01 0.169E+01 0.329E+01 0.171E-04 -.568E-04 -.897E-05
0.727E+02 0.141E+02 0.471E+02 -.766E+02 -.135E+02 -.508E+02 0.389E+01 -.590E+00 0.366E+01 -.425E-04 -.875E-05 -.376E-04
0.578E+02 0.402E+02 -.476E+02 -.600E+02 -.419E+02 0.521E+02 0.227E+01 0.171E+01 -.452E+01 -.514E-04 -.143E-04 0.593E-04
0.441E+01 0.683E+02 0.276E+02 -.121E+01 -.722E+02 -.293E+02 -.319E+01 0.400E+01 0.172E+01 -.577E-05 -.418E-04 -.359E-04
0.660E+02 -.588E+02 0.939E+02 -.707E+02 0.626E+02 -.996E+02 0.464E+01 -.383E+01 0.573E+01 -.109E-04 -.175E-04 -.721E-04
0.114E+03 0.339E+01 -.454E+02 -.121E+03 -.552E+01 0.488E+02 0.729E+01 0.214E+01 -.337E+01 -.373E-04 -.106E-04 0.535E-04
-.463E+01 -.359E+02 0.506E+02 0.541E+01 0.368E+02 -.535E+02 -.110E+01 -.907E+00 0.292E+01 -.942E-04 0.656E-04 -.195E-03
0.814E+01 -.628E+02 -.311E+02 -.800E+01 0.651E+02 0.329E+02 -.136E+00 -.234E+01 -.191E+01 -.617E-04 0.144E-03 0.143E-03
-.170E+02 0.278E+02 -.106E+02 0.193E+02 -.292E+02 0.126E+02 -.210E+01 0.129E+01 -.187E+01 0.309E-03 -.223E-03 0.122E-03
-.625E+01 0.335E+02 0.518E+02 0.628E+01 -.349E+02 -.543E+02 -.204E+00 0.146E+01 0.263E+01 0.140E-03 -.239E-03 -.187E-03
0.276E+02 0.610E+02 -.483E+01 -.296E+02 -.633E+02 0.373E+01 0.197E+01 0.216E+01 0.109E+01 -.313E-05 -.157E-03 0.269E-04
-.173E+02 0.417E+02 -.328E+02 0.199E+02 -.430E+02 0.340E+02 -.251E+01 0.136E+01 -.126E+01 0.100E-03 -.149E-03 0.921E-04
0.864E+02 -.192E+02 -.282E+02 -.932E+02 0.214E+02 0.271E+02 0.676E+01 -.225E+01 0.101E+01 -.267E-03 0.614E-04 0.723E-04
-.185E+02 -.438E+02 -.792E+02 0.219E+02 0.480E+02 0.840E+02 -.329E+01 -.425E+01 -.477E+01 0.107E-03 0.133E-03 0.250E-03
-.590E+02 -.357E+02 0.352E+02 0.646E+02 0.375E+02 -.365E+02 -.630E+01 -.163E+01 0.130E+01 0.719E-03 0.161E-03 -.148E-03
0.212E+02 -.791E+02 -.395E+02 -.242E+02 0.843E+02 0.448E+02 0.295E+01 -.479E+01 -.486E+01 -.904E-04 0.463E-03 0.441E-03
-.227E+02 -.120E+02 -.840E+02 0.220E+02 0.123E+02 0.892E+02 0.947E+00 -.896E-01 -.516E+01 0.375E-05 -.478E-04 0.484E-04
-.969E+02 0.107E+02 -.880E+01 0.102E+03 -.119E+02 0.813E+01 -.524E+01 0.110E+01 0.476E+00 -.568E-05 -.700E-04 -.957E-05
-.359E+02 -.564E+02 0.864E+02 0.392E+02 0.624E+02 -.905E+02 -.333E+01 -.603E+01 0.428E+01 0.892E-04 -.297E-04 -.105E-03
0.474E+00 -.198E+02 -.851E+02 0.365E+00 0.205E+02 0.906E+02 -.818E+00 -.670E+00 -.535E+01 0.584E-04 -.478E-04 0.110E-03
0.361E+02 0.329E+02 -.179E+02 -.382E+02 -.370E+02 0.174E+02 0.202E+01 0.463E+01 0.733E+00 0.121E-03 -.146E-03 0.596E-04
0.523E+02 -.530E+02 -.498E+01 -.561E+02 0.569E+02 0.312E+01 0.363E+01 -.368E+01 0.193E+01 0.572E-04 0.146E-04 0.566E-04
0.127E+02 -.816E+02 0.142E+02 -.129E+02 0.864E+02 -.164E+02 0.259E+00 -.490E+01 0.208E+01 0.801E-05 0.368E-04 0.129E-04
0.501E+01 -.365E+02 -.727E+02 -.479E+01 0.371E+02 0.781E+02 -.171E+00 -.659E+00 -.532E+01 0.228E-04 0.666E-05 0.140E-03
0.626E+02 -.146E+02 0.582E+00 -.673E+02 0.122E+02 -.168E+01 0.480E+01 0.222E+01 0.106E+01 -.286E-04 -.273E-04 0.201E-04
-.282E+02 -.874E+02 0.898E+02 0.296E+02 0.937E+02 -.951E+02 -.140E+01 -.624E+01 0.529E+01 0.295E-04 0.227E-05 -.121E-03
-.356E+02 -.850E+02 -.775E+02 0.359E+02 0.905E+02 0.839E+02 -.220E+00 -.543E+01 -.633E+01 0.728E-07 0.104E-04 0.839E-04
-.454E+02 0.148E+02 0.528E+02 0.460E+02 -.150E+02 -.556E+02 -.581E+00 0.188E+00 0.297E+01 -.661E-04 -.202E-03 0.379E-04
-.717E+02 0.288E+02 -.185E+02 0.742E+02 -.299E+02 0.203E+02 -.246E+01 0.942E+00 -.171E+01 -.127E-03 -.112E-03 -.745E-04
0.356E+02 0.452E+02 0.417E+00 -.382E+02 -.465E+02 0.568E+00 0.260E+01 0.137E+01 -.928E+00 0.373E-03 -.797E-04 -.829E-04
0.523E+01 0.132E+01 0.530E+02 -.576E+01 0.358E+00 -.553E+02 0.529E+00 -.172E+01 0.247E+01 0.274E-03 -.296E-03 0.125E-03
0.343E+02 -.201E+01 -.289E+02 -.367E+02 0.403E+01 0.292E+02 0.237E+01 -.199E+01 -.283E+00 0.184E-03 -.110E-03 -.101E-04
0.167E+02 0.581E+02 -.247E+02 -.177E+02 -.608E+02 0.251E+02 0.110E+01 0.283E+01 -.340E+00 0.151E-03 0.220E-04 -.153E-03
-.270E+02 -.577E+02 -.564E+02 0.282E+02 0.653E+02 0.584E+02 -.111E+01 -.717E+01 -.178E+01 0.307E-04 0.667E-05 -.625E-04
-.779E+02 0.578E+02 -.455E+02 0.844E+02 -.624E+02 0.472E+02 -.598E+01 0.426E+01 -.157E+01 0.526E-04 -.628E-04 -.117E-03
-.698E+02 0.124E+02 0.658E+02 0.748E+02 -.109E+02 -.705E+02 -.503E+01 -.145E+01 0.481E+01 -.748E-03 -.144E-03 0.714E-03
-.341E+02 0.851E+02 -.304E+02 0.359E+02 -.905E+02 0.344E+02 -.182E+01 0.555E+01 -.404E+01 -.296E-03 0.880E-03 -.555E-03
-----------------------------------------------------------------------------------------------
0.318E+02 -.503E+02 -.302E+02 0.448E-12 0.000E+00 0.568E-13 -.318E+02 0.503E+02 0.302E+02 0.295E-02 -.111E-01 -.129E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.53811 10.52420 4.95197 -0.183896 0.020869 -0.028226
8.11332 7.91160 4.25515 -0.054660 -0.058326 -0.028048
4.20295 9.09957 3.47712 -0.041425 0.011759 -0.012498
19.58247 12.85743 7.23110 -0.298332 0.065745 0.060379
16.84258 11.63211 7.74820 -0.206415 -0.856356 -0.369904
17.78432 15.50946 7.19869 0.047648 -0.007747 -0.009425
8.13395 9.77449 4.32685 -0.028176 -0.027589 0.041593
5.13932 10.69785 3.75026 0.009169 -0.018799 -0.003785
10.81160 10.75959 5.45562 -0.065309 -0.110161 -0.017322
13.31239 9.40021 5.17130 -0.013174 0.078422 0.257262
11.29695 8.39753 7.33856 -0.042677 0.128310 -0.065397
18.35622 11.54899 6.67073 -0.352138 0.180299 -0.169438
19.27979 14.56523 6.52973 -0.119320 0.075281 -0.027746
19.03971 8.44444 6.46350 -0.030446 -0.387108 -0.393688
17.03603 6.44949 5.40881 0.027441 -0.213651 -0.497735
16.89390 7.34647 8.33551 0.036426 -0.151199 -0.373797
8.52194 10.37253 2.83551 0.027423 0.012471 0.039634
9.25838 10.26625 5.43122 -0.371790 -0.066898 0.043974
5.87583 11.24940 2.34967 -0.046806 -0.006180 -0.000257
4.06767 11.89579 4.18834 -0.049631 0.027879 -0.029168
17.83488 11.74666 5.09902 0.246117 -0.020993 0.137393
18.91764 10.02160 6.87537 0.133306 0.099519 0.055911
19.13384 14.31089 4.88171 0.068275 -0.033427 -0.000311
20.63540 15.50996 6.73383 0.030342 0.052221 -0.062475
11.79266 9.42578 6.00199 -0.051468 -0.186830 0.006991
10.45940 9.18050 8.62497 -0.079962 0.104390 0.005870
13.53912 11.09910 4.89659 2.111505 -0.234193 -0.731928
17.62696 7.44472 6.71488 0.078855 0.369658 0.771164
17.96353 7.72022 9.63543 -0.538043 -0.145126 -0.330481
18.06671 5.18591 4.82174 0.024391 0.046689 0.035789
6.20614 9.96019 5.83901 -0.038352 -0.010601 0.016226
6.79845 11.53745 5.30517 -0.005809 0.000718 -0.006667
7.78590 10.84254 2.39404 -0.044001 0.016322 -0.031116
7.95245 7.44741 5.23899 -0.001249 0.022904 0.018863
9.06269 7.52679 3.85314 0.016119 0.029979 0.003623
7.31219 7.57298 3.57904 0.009882 -0.033921 0.008602
3.40585 9.23051 2.72929 -0.013623 -0.027974 -0.005882
3.73464 8.76122 4.41567 -0.010428 -0.012150 -0.016941
4.86125 8.28911 3.12915 0.012368 0.037360 -0.001490
5.31285 11.68925 1.69327 -0.001447 0.006700 -0.007780
3.22545 11.61750 4.57776 -0.034968 0.014329 0.008435
11.28371 11.16949 4.10787 -0.320086 -0.001273 -0.019741
10.90208 11.92218 6.40041 0.004301 -0.048289 -0.027081
14.32511 8.77177 6.05871 0.180934 -0.148465 0.110052
13.40105 8.67323 3.85333 -0.165869 0.145584 0.144064
10.35711 7.37264 6.82052 -0.089998 -0.124714 -0.011585
12.50849 7.76055 7.92470 0.086299 0.020990 -0.081557
9.50852 9.50912 8.47482 -0.053874 -0.043644 -0.038881
10.92777 9.79329 9.28823 0.114907 -0.044309 -0.038827
14.53177 11.35638 4.70705 -0.776160 0.117284 0.005166
13.14451 11.73546 5.56958 0.041840 0.385766 0.482496
19.37707 12.88513 8.31571 0.160351 0.132594 0.074669
20.65445 12.63339 7.12081 -0.053063 -0.117746 -0.186769
18.25266 12.47804 4.60135 -0.003011 0.018622 0.110299
17.01823 11.76937 8.81984 0.021062 0.024448 0.083118
16.40000 10.61510 7.58669 -0.103837 0.557607 0.279213
16.12967 12.36781 7.37388 -0.213658 0.215020 0.070650
17.74592 16.52232 6.76142 0.086138 -0.062653 -0.029166
17.83632 15.63998 8.29058 0.044829 -0.036764 0.047577
16.81079 15.04316 6.98022 0.124197 -0.137714 -0.040551
19.29774 15.05719 4.28342 -0.007587 0.015929 0.049562
20.63320 16.13135 7.47604 0.022446 0.079562 0.033197
19.32780 8.32999 4.99339 0.050899 0.000773 0.118175
20.19524 7.98291 7.26837 0.101847 -0.182618 0.057416
15.78203 5.79514 5.89281 0.054800 0.088799 0.056483
16.78657 7.30175 4.20175 0.001584 -0.043161 0.128530
15.77296 8.31934 8.46953 0.004624 0.033302 -0.018488
16.37387 5.94876 8.49440 0.103508 0.116530 0.003286
18.12379 8.68608 9.86614 0.103047 0.458050 0.175580
18.77000 7.15629 9.83509 0.467960 -0.305437 0.115502
18.79869 5.39833 4.14358 -0.100733 -0.002622 0.105421
18.33777 4.39757 5.40899 -0.043421 0.095952 -0.048020
-----------------------------------------------------------------------------------
total drift: -0.026273 -0.014912 0.012973
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.7700811483 eV
energy without entropy= -382.8076139516 energy(sigma->0) = -382.78259208
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.501 0.013 2.186
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.193
4 0.672 1.490 0.013 2.175
5 0.672 1.508 0.017 2.198
6 0.671 1.497 0.017 2.185
7 0.669 0.968 0.337 1.975
8 0.673 0.963 0.320 1.956
9 0.681 0.978 0.280 1.939
10 0.683 0.986 0.238 1.907
11 0.678 0.981 0.236 1.896
12 0.666 0.962 0.336 1.964
13 0.671 0.951 0.315 1.937
14 0.673 0.964 0.276 1.913
15 0.677 0.977 0.237 1.891
16 0.679 0.971 0.229 1.878
17 1.244 2.951 0.010 4.205
18 1.239 2.978 0.006 4.222
19 1.242 2.952 0.010 4.204
20 1.245 2.944 0.011 4.200
21 1.243 2.945 0.010 4.198
22 1.234 2.985 0.005 4.224
23 1.242 2.952 0.010 4.203
24 1.245 2.945 0.011 4.201
25 0.972 2.206 0.006 3.184
26 0.963 2.236 0.014 3.213
27 0.973 2.219 0.015 3.207
28 0.974 2.186 0.006 3.166
29 0.963 2.249 0.014 3.227
30 0.962 2.231 0.014 3.207
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
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 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.153 0.001 0.000 0.153
45 0.150 0.001 0.000 0.150
46 0.153 0.001 0.000 0.154
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 0.155 0.004 0.000 0.158
51 0.164 0.004 0.000 0.169
52 0.160 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.163 0.002 0.000 0.165
56 0.157 0.002 0.000 0.159
57 0.164 0.002 0.000 0.166
58 0.161 0.002 0.000 0.163
59 0.162 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 0.162
63 0.151 0.001 0.000 0.152
64 0.154 0.001 0.000 0.154
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.152
68 0.151 0.001 0.000 0.151
69 0.164 0.004 0.000 0.168
70 0.164 0.004 0.000 0.169
71 0.160 0.004 0.000 0.164
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.12 55.80 3.05 91.96
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 681.960
User time (sec): 609.833
System time (sec): 72.127
Elapsed time (sec): 682.068
Maximum memory used (kb): 1295356.
Average memory used (kb): N/A
Minor page faults: 371336
Major page faults: 0
Voluntary context switches: 11818