./iterations/neb0_image07_iter32_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
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 02:44:45
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 0.369 0.576 0.412- 31 1.10 32 1.10 8 1.86 7 1.87
2 0.365 0.464 0.557- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.458 0.502 0.393- 37 1.09 39 1.10 38 1.10 8 1.88
4 0.624 0.617 0.351- 52 1.11 53 1.11 13 1.86 12 1.88
5 0.590 0.522 0.504- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.634 0.722 0.505- 59 1.10 60 1.10 58 1.10 13 1.87
7 0.346 0.550 0.523- 17 1.65 18 1.66 1 1.87 2 1.87
8 0.431 0.585 0.408- 20 1.67 19 1.69 1 1.86 3 1.88
9 0.241 0.553 0.556- 43 1.49 42 1.49 18 1.63 25 1.75
10 0.199 0.466 0.698- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.222 0.407 0.516- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.580 0.555 0.389- 22 1.64 21 1.67 5 1.87 4 1.88
13 0.616 0.705 0.388- 24 1.66 23 1.69 4 1.86 6 1.87
14 0.572 0.429 0.249- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.541 0.295 0.315- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.639 0.326 0.317- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.360 0.606 0.598- 33 0.98 7 1.65
18 0.291 0.548 0.515- 9 1.63 7 1.66
19 0.444 0.621 0.506- 40 0.97 8 1.69
20 0.443 0.638 0.325- 41 0.97 8 1.67
21 0.533 0.599 0.384- 54 0.99 12 1.67
22 0.579 0.491 0.322- 12 1.64 14 1.65
23 0.561 0.721 0.376- 61 0.97 13 1.69
24 0.643 0.755 0.318- 62 0.97 13 1.66
25 0.222 0.474 0.591- 9 1.75 10 1.75 11 1.76
26 0.216 0.428 0.405- 48 1.02 49 1.02 11 1.72
27 0.149 0.505 0.718- 50 1.02 51 1.02 10 1.73
28 0.585 0.351 0.292- 14 1.73 16 1.76 15 1.76
29 0.680 0.372 0.266- 70 1.01 69 1.01 16 1.72
30 0.517 0.252 0.228- 72 1.02 71 1.02 15 1.72
31 0.360 0.540 0.359- 1 1.10
32 0.354 0.625 0.395- 1 1.10
33 0.389 0.625 0.589- 17 0.98
34 0.357 0.426 0.508- 2 1.10
35 0.350 0.451 0.621- 2 1.10
36 0.402 0.463 0.567- 2 1.10
37 0.494 0.510 0.390- 3 1.09
38 0.449 0.478 0.330- 3 1.10
39 0.452 0.466 0.448- 3 1.10
40 0.475 0.634 0.513- 19 0.97
41 0.474 0.637 0.307- 20 0.97
42 0.239 0.597 0.637- 9 1.49
43 0.212 0.581 0.485- 9 1.49
44 0.192 0.393 0.712- 10 1.49
45 0.231 0.495 0.764- 10 1.49
46 0.265 0.370 0.521- 11 1.49
47 0.184 0.362 0.542- 11 1.49
48 0.243 0.443 0.369- 26 1.02
49 0.188 0.451 0.383- 26 1.02
50 0.148 0.555 0.733- 27 1.02
51 0.121 0.491 0.685- 27 1.02
52 0.657 0.599 0.369- 4 1.11
53 0.621 0.617 0.277- 4 1.11
54 0.538 0.648 0.380- 21 0.99
55 0.621 0.495 0.508- 5 1.10
56 0.563 0.487 0.523- 5 1.10
57 0.590 0.562 0.553- 5 1.10
58 0.628 0.775 0.523- 6 1.10
59 0.669 0.710 0.515- 6 1.10
60 0.615 0.691 0.553- 6 1.10
61 0.550 0.767 0.373- 23 0.97
62 0.661 0.790 0.343- 24 0.97
63 0.525 0.427 0.220- 14 1.49
64 0.601 0.445 0.171- 14 1.49
65 0.561 0.244 0.376- 15 1.49
66 0.504 0.333 0.359- 15 1.49
67 0.649 0.332 0.414- 16 1.49
68 0.643 0.254 0.289- 16 1.49
69 0.694 0.413 0.296- 29 1.01
70 0.683 0.375 0.199- 29 1.01
71 0.495 0.275 0.187- 30 1.02
72 0.535 0.216 0.194- 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)
0.369037210 0.576317520 0.412117170
0.365310530 0.464414420 0.557006240
0.458411510 0.501678300 0.392925650
0.623567680 0.616802280 0.350964140
0.589570610 0.521937310 0.503674160
0.633554190 0.721981680 0.505330590
0.346493350 0.549678510 0.522559510
0.430629540 0.585093620 0.407660780
0.241242280 0.552643660 0.556473420
0.199069060 0.466087400 0.698147880
0.222014630 0.406721190 0.515602690
0.580019840 0.555399810 0.388824130
0.616298080 0.705134830 0.387906820
0.572319060 0.429488740 0.249231110
0.541121020 0.294779100 0.315306020
0.639336120 0.325657270 0.316953760
0.359688640 0.606261560 0.598457380
0.291291060 0.548080440 0.515348080
0.444008600 0.621301710 0.505827020
0.442775090 0.638246930 0.325429990
0.532675740 0.599109190 0.383873260
0.578857980 0.490774560 0.321646420
0.561378830 0.721255850 0.376488060
0.643225710 0.754735710 0.317752750
0.221504300 0.474382680 0.590681710
0.215908920 0.427916690 0.405152150
0.148561520 0.505000990 0.718429030
0.584712720 0.351175500 0.291916000
0.680366210 0.371894620 0.265771480
0.517363150 0.251701070 0.228280070
0.359768940 0.540483790 0.359413250
0.354056410 0.624974500 0.394654540
0.389495880 0.624683050 0.588528890
0.356739530 0.425768190 0.507700490
0.349635380 0.450558250 0.620727390
0.401667930 0.463162100 0.567040990
0.494381330 0.509852100 0.390476800
0.448960470 0.477810760 0.329675290
0.451575450 0.466489320 0.447517110
0.474951900 0.634499970 0.512982900
0.473866390 0.637280950 0.307267460
0.239414160 0.596702880 0.636861980
0.212189210 0.580589860 0.484967660
0.192365810 0.392995470 0.712481770
0.230573300 0.495282100 0.764200180
0.265248850 0.370095150 0.521451190
0.184375850 0.362149170 0.542208200
0.242928980 0.442564110 0.369168020
0.187930890 0.451384650 0.383039990
0.147800710 0.554614570 0.733299050
0.120560380 0.491264860 0.684811550
0.657358240 0.599297380 0.368716120
0.621019190 0.617180840 0.277325280
0.538370500 0.647959220 0.379692800
0.621432970 0.494663580 0.508213780
0.562854680 0.486934680 0.522795840
0.590000000 0.562468990 0.553340300
0.628238910 0.774732820 0.523344340
0.669110230 0.710489760 0.514547200
0.614516280 0.691336840 0.552900620
0.550031440 0.766618070 0.373208480
0.661107170 0.790320190 0.342928140
0.524671940 0.427213290 0.220238510
0.601479270 0.445148960 0.171396430
0.561065880 0.243957000 0.376454980
0.504279010 0.332747870 0.358518120
0.648641220 0.331749540 0.414456860
0.643188300 0.254217680 0.288837010
0.693722180 0.412560670 0.296149990
0.683362640 0.374800220 0.198503480
0.494951560 0.274689530 0.187378180
0.534719800 0.215990160 0.194392990
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)
0.36903721 0.57631752 0.41211717
0.36531053 0.46441442 0.55700624
0.45841151 0.50167830 0.39292565
0.62356768 0.61680228 0.35096414
0.58957061 0.52193731 0.50367416
0.63355419 0.72198168 0.50533059
0.34649335 0.54967851 0.52255951
0.43062954 0.58509362 0.40766078
0.24124228 0.55264366 0.55647342
0.19906906 0.46608740 0.69814788
0.22201463 0.40672119 0.51560269
0.58001984 0.55539981 0.38882413
0.61629808 0.70513483 0.38790682
0.57231906 0.42948874 0.24923111
0.54112102 0.29477910 0.31530602
0.63933612 0.32565727 0.31695376
0.35968864 0.60626156 0.59845738
0.29129106 0.54808044 0.51534808
0.44400860 0.62130171 0.50582702
0.44277509 0.63824693 0.32542999
0.53267574 0.59910919 0.38387326
0.57885798 0.49077456 0.32164642
0.56137883 0.72125585 0.37648806
0.64322571 0.75473571 0.31775275
0.22150430 0.47438268 0.59068171
0.21590892 0.42791669 0.40515215
0.14856152 0.50500099 0.71842903
0.58471272 0.35117550 0.29191600
0.68036621 0.37189462 0.26577148
0.51736315 0.25170107 0.22828007
0.35976894 0.54048379 0.35941325
0.35405641 0.62497450 0.39465454
0.38949588 0.62468305 0.58852889
0.35673953 0.42576819 0.50770049
0.34963538 0.45055825 0.62072739
0.40166793 0.46316210 0.56704099
0.49438133 0.50985210 0.39047680
0.44896047 0.47781076 0.32967529
0.45157545 0.46648932 0.44751711
0.47495190 0.63449997 0.51298290
0.47386639 0.63728095 0.30726746
0.23941416 0.59670288 0.63686198
0.21218921 0.58058986 0.48496766
0.19236581 0.39299547 0.71248177
0.23057330 0.49528210 0.76420018
0.26524885 0.37009515 0.52145119
0.18437585 0.36214917 0.54220820
0.24292898 0.44256411 0.36916802
0.18793089 0.45138465 0.38303999
0.14780071 0.55461457 0.73329905
0.12056038 0.49126486 0.68481155
0.65735824 0.59929738 0.36871612
0.62101919 0.61718084 0.27732528
0.53837050 0.64795922 0.37969280
0.62143297 0.49466358 0.50821378
0.56285468 0.48693468 0.52279584
0.59000000 0.56246899 0.55334030
0.62823891 0.77473282 0.52334434
0.66911023 0.71048976 0.51454720
0.61451628 0.69133684 0.55290062
0.55003144 0.76661807 0.37320848
0.66110717 0.79032019 0.34292814
0.52467194 0.42721329 0.22023851
0.60147927 0.44514896 0.17139643
0.56106588 0.24395700 0.37645498
0.50427901 0.33274787 0.35851812
0.64864122 0.33174954 0.41445686
0.64318830 0.25421768 0.28883701
0.69372218 0.41256067 0.29614999
0.68336264 0.37480022 0.19850348
0.49495156 0.27468953 0.18737818
0.53471980 0.21599016 0.19439299
position of ions in cartesian coordinates (Angst):
11.07111630 11.52635040 6.18175755
10.95931590 9.28828840 8.35509360
13.75234530 10.03356600 5.89388475
18.70703040 12.33604560 5.26446210
17.68711830 10.43874620 7.55511240
19.00662570 14.43963360 7.57995885
10.39480050 10.99357020 7.83839265
12.91888620 11.70187240 6.11491170
7.23726840 11.05287320 8.34710130
5.97207180 9.32174800 10.47221820
6.66043890 8.13442380 7.73404035
17.40059520 11.10799620 5.83236195
18.48894240 14.10269660 5.81860230
17.16957180 8.58977480 3.73846665
16.23363060 5.89558200 4.72959030
19.18008360 6.51314540 4.75430640
10.79065920 12.12523120 8.97686070
8.73873180 10.96160880 7.73022120
13.32025800 12.42603420 7.58740530
13.28325270 12.76493860 4.88144985
15.98027220 11.98218380 5.75809890
17.36573940 9.81549120 4.82469630
16.84136490 14.42511700 5.64732090
19.29677130 15.09471420 4.76629125
6.64512900 9.48765360 8.86022565
6.47726760 8.55833380 6.07728225
4.45684560 10.10001980 10.77643545
17.54138160 7.02351000 4.37874000
20.41098630 7.43789240 3.98657220
15.52089450 5.03402140 3.42420105
10.79306820 10.80967580 5.39119875
10.62169230 12.49949000 5.91981810
11.68487640 12.49366100 8.82793335
10.70218590 8.51536380 7.61550735
10.48906140 9.01116500 9.31091085
12.05003790 9.26324200 8.50561485
14.83143990 10.19704200 5.85715200
13.46881410 9.55621520 4.94512935
13.54726350 9.32978640 6.71275665
14.24855700 12.68999940 7.69474350
14.21599170 12.74561900 4.60901190
7.18242480 11.93405760 9.55292970
6.36567630 11.61179720 7.27451490
5.77097430 7.85990940 10.68722655
6.91719900 9.90564200 11.46300270
7.95746550 7.40190300 7.82176785
5.53127550 7.24298340 8.13312300
7.28786940 8.85128220 5.53752030
5.63792670 9.02769300 5.74559985
4.43402130 11.09229140 10.99948575
3.61681140 9.82529720 10.27217325
19.72074720 11.98594760 5.53074180
18.63057570 12.34361680 4.15987920
16.15111500 12.95918440 5.69539200
18.64298910 9.89327160 7.62320670
16.88564040 9.73869360 7.84193760
17.70000000 11.24937980 8.30010450
18.84716730 15.49465640 7.85016510
20.07330690 14.20979520 7.71820800
18.43548840 13.82673680 8.29350930
16.50094320 15.33236140 5.59812720
19.83321510 15.80640380 5.14392210
15.74015820 8.54426580 3.30357765
18.04437810 8.90297920 2.57094645
16.83197640 4.87914000 5.64682470
15.12837030 6.65495740 5.37777180
19.45923660 6.63499080 6.21685290
19.29564900 5.08435360 4.33255515
20.81166540 8.25121340 4.44224985
20.50087920 7.49600440 2.97755220
14.84854680 5.49379060 2.81067270
16.04159400 4.31980320 2.91589485
--------------------------------------------------------------------------------------------------------
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 1508465. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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 2397
Maximum index for augmentation-charges 4243 (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) : 0.1629120E+04 (-0.4227335E+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 = 16479.04604426
-Hartree energ DENC = -21995.09002603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.34525424
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02182534
eigenvalues EBANDS = -925.05303815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1629.12001184 eV
energy without entropy = 1629.09818650 energy(sigma->0) = 1629.11273673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1325974E+04 (-0.1247862E+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 = 16479.04604426
-Hartree energ DENC = -21995.09002603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.34525424
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.07135213
eigenvalues EBANDS = -2250.93401969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.14585283 eV
energy without entropy = 303.21720496 energy(sigma->0) = 303.16963688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6582304E+03 (-0.6512239E+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 = 16479.04604426
-Hartree energ DENC = -21995.09002603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.34525424
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01787194
eigenvalues EBANDS = -2909.25362631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.08452972 eV
energy without entropy = -355.10240166 energy(sigma->0) = -355.09048703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7780895E+02 (-0.7752504E+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 = 16479.04604426
-Hartree energ DENC = -21995.09002603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.34525424
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03410697
eigenvalues EBANDS = -2987.07881214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.89348051 eV
energy without entropy = -432.92758748 energy(sigma->0) = -432.90484950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1772710E+01 (-0.1769539E+01)
number of electron 184.0000014 magnetization
augmentation part 8.2880929 magnetization
Broyden mixing:
rms(total) = 0.42550E+01 rms(broyden)= 0.42524E+01
rms(prec ) = 0.44143E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -21995.09002603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.34525424
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03440856
eigenvalues EBANDS = -2988.85182401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.66619079 eV
energy without entropy = -434.70059936 energy(sigma->0) = -434.67766032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4574032E+02 (-0.1477007E+02)
number of electron 184.0000010 magnetization
augmentation part 6.4127441 magnetization
Broyden mixing:
rms(total) = 0.20766E+01 rms(broyden)= 0.20759E+01
rms(prec ) = 0.21145E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1548
1.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22419.31533153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.54287798
PAW double counting = 10120.96520470 -9975.47085095
entropy T*S EENTRO = 0.04260199
eigenvalues EBANDS = -2538.97811963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.92586760 eV
energy without entropy = -388.96846958 energy(sigma->0) = -388.94006826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3485867E+01 (-0.1249949E+01)
number of electron 184.0000009 magnetization
augmentation part 6.1140331 magnetization
Broyden mixing:
rms(total) = 0.10347E+01 rms(broyden)= 0.10344E+01
rms(prec ) = 0.10596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2919
1.2919 1.2919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22560.67000902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.76245275
PAW double counting = 15046.67803391 -14901.93668916
entropy T*S EENTRO = 0.04545152
eigenvalues EBANDS = -2401.60699006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.44000020 eV
energy without entropy = -385.48545172 energy(sigma->0) = -385.45515070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1424002E+01 (-0.2036115E+00)
number of electron 184.0000009 magnetization
augmentation part 6.2130394 magnetization
Broyden mixing:
rms(total) = 0.41998E+00 rms(broyden)= 0.41993E+00
rms(prec ) = 0.43880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
2.3048 1.0814 1.0814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22632.37173120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.69829233
PAW double counting = 17253.73813565 -17109.21059588
entropy T*S EENTRO = 0.03002821
eigenvalues EBANDS = -2332.18787748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.01599852 eV
energy without entropy = -384.04602673 energy(sigma->0) = -384.02600792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5696279E+00 (-0.7316284E-01)
number of electron 184.0000009 magnetization
augmentation part 6.1815448 magnetization
Broyden mixing:
rms(total) = 0.11517E+00 rms(broyden)= 0.11494E+00
rms(prec ) = 0.13481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
2.3150 1.0439 1.0439 0.8968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22717.23125644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98662752
PAW double counting = 18955.47916997 -18811.27262379
entropy T*S EENTRO = 0.04072521
eigenvalues EBANDS = -2250.73676291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44637059 eV
energy without entropy = -383.48709580 energy(sigma->0) = -383.45994566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3844542E-01 (-0.4358908E-01)
number of electron 184.0000009 magnetization
augmentation part 6.1715010 magnetization
Broyden mixing:
rms(total) = 0.82347E-01 rms(broyden)= 0.82110E-01
rms(prec ) = 0.99155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
2.2408 1.4939 1.0468 1.0468 0.5443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22732.86336947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37493412
PAW double counting = 18994.76041686 -18850.51871673
entropy T*S EENTRO = 0.03609955
eigenvalues EBANDS = -2235.48503937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40792517 eV
energy without entropy = -383.44402473 energy(sigma->0) = -383.41995836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3361853E-01 (-0.2581565E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1706264 magnetization
Broyden mixing:
rms(total) = 0.68578E-01 rms(broyden)= 0.68493E-01
rms(prec ) = 0.83991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
2.2538 1.4467 1.0208 1.0208 0.5918 0.5918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22748.17351496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62322369
PAW double counting = 18978.17184196 -18833.86581281
entropy T*S EENTRO = 0.03816785
eigenvalues EBANDS = -2220.45596223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37430664 eV
energy without entropy = -383.41247450 energy(sigma->0) = -383.38702926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.9802515E-02 (-0.4135490E-02)
number of electron 184.0000009 magnetization
augmentation part 6.1699933 magnetization
Broyden mixing:
rms(total) = 0.57108E-01 rms(broyden)= 0.56996E-01
rms(prec ) = 0.71397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
2.1237 2.1237 1.1157 1.1157 0.8268 0.8268 0.3473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22753.64718966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72753132
PAW double counting = 18981.69880466 -18837.38143729
entropy T*S EENTRO = 0.04249522
eigenvalues EBANDS = -2215.09245824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36450413 eV
energy without entropy = -383.40699935 energy(sigma->0) = -383.37866920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1397546E-01 (-0.1308219E-01)
number of electron 184.0000009 magnetization
augmentation part 6.1680476 magnetization
Broyden mixing:
rms(total) = 0.86151E-01 rms(broyden)= 0.85792E-01
rms(prec ) = 0.96611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2154
2.4667 2.4667 1.1422 1.1422 1.0005 0.5805 0.5805 0.3440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22774.17401444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07062468
PAW double counting = 18963.71943187 -18819.34701966
entropy T*S EENTRO = 0.04075562
eigenvalues EBANDS = -2194.94805660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35052867 eV
energy without entropy = -383.39128429 energy(sigma->0) = -383.36411388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1435122E-01 (-0.1194581E-01)
number of electron 184.0000009 magnetization
augmentation part 6.1682689 magnetization
Broyden mixing:
rms(total) = 0.31595E-01 rms(broyden)= 0.31090E-01
rms(prec ) = 0.39902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2098
2.6768 2.6768 1.0889 1.0889 0.9024 0.9024 0.6176 0.6176 0.3167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22785.04212598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22835893
PAW double counting = 18955.19898961 -18810.79677673
entropy T*S EENTRO = 0.04242757
eigenvalues EBANDS = -2184.25480069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33617745 eV
energy without entropy = -383.37860501 energy(sigma->0) = -383.35031997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2999965E-02 (-0.1194211E-02)
number of electron 184.0000009 magnetization
augmentation part 6.1659339 magnetization
Broyden mixing:
rms(total) = 0.16924E-01 rms(broyden)= 0.16859E-01
rms(prec ) = 0.24723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
3.3348 2.5147 1.1987 1.1987 1.0330 1.0330 0.8592 0.5889 0.5889 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22794.60056777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36370953
PAW double counting = 18946.68501748 -18802.27210199
entropy T*S EENTRO = 0.04095047
eigenvalues EBANDS = -2174.84393498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33917741 eV
energy without entropy = -383.38012788 energy(sigma->0) = -383.35282757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9230621E-02 (-0.5290703E-03)
number of electron 184.0000009 magnetization
augmentation part 6.1641512 magnetization
Broyden mixing:
rms(total) = 0.11819E-01 rms(broyden)= 0.11812E-01
rms(prec ) = 0.16785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
3.7607 2.4512 1.9115 1.1980 1.0037 1.0037 0.8895 0.8895 0.5986 0.5986
0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22806.08042683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48166976
PAW double counting = 18929.63429845 -18785.21103715
entropy T*S EENTRO = 0.04132213
eigenvalues EBANDS = -2163.50198426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34840803 eV
energy without entropy = -383.38973017 energy(sigma->0) = -383.36218208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1342692E-01 (-0.8545882E-03)
number of electron 184.0000009 magnetization
augmentation part 6.1632904 magnetization
Broyden mixing:
rms(total) = 0.15972E-01 rms(broyden)= 0.15904E-01
rms(prec ) = 0.18492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4196
4.6410 2.4226 2.1919 1.2315 1.2315 1.1043 1.1043 0.7891 0.7891 0.6055
0.6055 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22814.28181389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53609720
PAW double counting = 18921.94043827 -18777.51697824
entropy T*S EENTRO = 0.04228973
eigenvalues EBANDS = -2155.36961788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36183496 eV
energy without entropy = -383.40412468 energy(sigma->0) = -383.37593153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9963814E-02 (-0.5240824E-03)
number of electron 184.0000009 magnetization
augmentation part 6.1644583 magnetization
Broyden mixing:
rms(total) = 0.46214E-02 rms(broyden)= 0.45442E-02
rms(prec ) = 0.62165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4885
5.5690 2.5695 2.5695 1.1089 1.1089 1.1487 1.1487 1.0245 0.7853 0.7853
0.6070 0.6070 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22819.50863452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54586144
PAW double counting = 18914.31001256 -18769.88096163
entropy T*S EENTRO = 0.04362697
eigenvalues EBANDS = -2150.16945343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37179877 eV
energy without entropy = -383.41542574 energy(sigma->0) = -383.38634109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6121167E-02 (-0.8300069E-04)
number of electron 184.0000009 magnetization
augmentation part 6.1639151 magnetization
Broyden mixing:
rms(total) = 0.43780E-02 rms(broyden)= 0.43758E-02
rms(prec ) = 0.54070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4904
5.8005 2.7487 2.4963 1.3696 1.1627 1.1627 1.0377 1.0377 0.6065 0.6065
0.8488 0.8488 0.8200 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22821.81953132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55442769
PAW double counting = 18915.99412373 -18771.56713124
entropy T*S EENTRO = 0.04432139
eigenvalues EBANDS = -2147.87188004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37791994 eV
energy without entropy = -383.42224132 energy(sigma->0) = -383.39269373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5735868E-02 (-0.6115886E-04)
number of electron 184.0000009 magnetization
augmentation part 6.1639676 magnetization
Broyden mixing:
rms(total) = 0.42566E-02 rms(broyden)= 0.42424E-02
rms(prec ) = 0.50327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5611
6.5630 3.1053 2.4424 1.5559 1.5559 0.9905 0.9905 1.1196 1.0208 1.0208
0.6058 0.6058 0.7610 0.7610 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22822.71864014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54524063
PAW double counting = 18921.08283886 -18776.65479940
entropy T*S EENTRO = 0.04513839
eigenvalues EBANDS = -2146.97118400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38365580 eV
energy without entropy = -383.42879420 energy(sigma->0) = -383.39870194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4538975E-02 (-0.4862678E-04)
number of electron 184.0000009 magnetization
augmentation part 6.1637971 magnetization
Broyden mixing:
rms(total) = 0.27614E-02 rms(broyden)= 0.27461E-02
rms(prec ) = 0.34032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5584
6.8267 3.1990 2.4431 2.0340 1.2080 1.2080 1.0024 1.0024 0.9900 0.9900
0.6057 0.6057 0.9804 0.7598 0.7598 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22823.69542552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54197177
PAW double counting = 18924.82382235 -18780.39588418
entropy T*S EENTRO = 0.04625073
eigenvalues EBANDS = -2145.99667980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38819478 eV
energy without entropy = -383.43444552 energy(sigma->0) = -383.40361169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1687200E-02 (-0.2619963E-04)
number of electron 184.0000009 magnetization
augmentation part 6.1635532 magnetization
Broyden mixing:
rms(total) = 0.22302E-02 rms(broyden)= 0.22237E-02
rms(prec ) = 0.28217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5257
7.0287 3.2870 2.3229 2.2360 1.2510 1.2510 1.0089 1.0089 1.0480 1.0480
0.6058 0.6058 0.9302 0.7677 0.7677 0.3188 0.4507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22823.99538393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53990054
PAW double counting = 18925.75887711 -18781.33052388
entropy T*S EENTRO = 0.04700114
eigenvalues EBANDS = -2145.69750282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38988198 eV
energy without entropy = -383.43688312 energy(sigma->0) = -383.40554903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8325426E-03 (-0.5821627E-05)
number of electron 184.0000009 magnetization
augmentation part 6.1637051 magnetization
Broyden mixing:
rms(total) = 0.19897E-02 rms(broyden)= 0.19877E-02
rms(prec ) = 0.26322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4512
7.0368 3.2912 2.3329 2.2228 1.2478 1.2478 1.0039 1.0039 1.0450 1.0450
0.6058 0.6058 0.9409 0.7632 0.7632 0.3188 0.3238 0.3238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22824.19557713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53831392
PAW double counting = 18925.43573562 -18781.00692490
entropy T*S EENTRO = 0.04758462
eigenvalues EBANDS = -2145.49759651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39071452 eV
energy without entropy = -383.43829914 energy(sigma->0) = -383.40657606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1502866E-03 (-0.2656996E-05)
number of electron 184.0000009 magnetization
augmentation part 6.1636126 magnetization
Broyden mixing:
rms(total) = 0.20847E-02 rms(broyden)= 0.20842E-02
rms(prec ) = 0.27161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
7.0437 3.2942 2.3267 2.1783 1.2718 1.2718 1.0132 1.0132 1.0538 1.0538
0.9400 0.6058 0.6058 0.7679 0.7679 0.3188 0.4509 0.4509 0.4061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22824.24032521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53834473
PAW double counting = 18925.41195310 -18780.98319011
entropy T*S EENTRO = 0.04777990
eigenvalues EBANDS = -2145.45317708
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39086481 eV
energy without entropy = -383.43864471 energy(sigma->0) = -383.40679144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) : 0.4253119E-04 (-0.1581758E-06)
number of electron 184.0000009 magnetization
augmentation part 6.1636101 magnetization
Broyden mixing:
rms(total) = 0.21465E-02 rms(broyden)= 0.21465E-02
rms(prec ) = 0.27581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4460
7.0210 3.2630 1.6451 2.2635 2.2635 1.2009 1.2009 1.0832 1.0832 0.9849
0.9849 1.0223 0.6058 0.6058 0.7821 0.7821 0.7379 0.7379 0.3188 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22824.22069789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53819145
PAW double counting = 18925.32328123 -18780.89453949
entropy T*S EENTRO = 0.04771726
eigenvalues EBANDS = -2145.47252468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39082228 eV
energy without entropy = -383.43853954 energy(sigma->0) = -383.40672803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.1166837E-03 (-0.7043147E-06)
number of electron 184.0000009 magnetization
augmentation part 6.1635702 magnetization
Broyden mixing:
rms(total) = 0.23460E-02 rms(broyden)= 0.23454E-02
rms(prec ) = 0.28737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6725
7.4079 5.3242 3.6172 2.4431 2.4431 1.1017 1.1017 1.1957 1.1957 0.6058
0.6058 1.1110 1.1110 0.9798 0.9798 0.9666 0.8006 0.8006 0.6520 0.3188
0.3597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22824.13014643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53822676
PAW double counting = 18925.17010628 -18780.74153121
entropy T*S EENTRO = 0.04732016
eigenvalues EBANDS = -2145.56243100
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39070559 eV
energy without entropy = -383.43802575 energy(sigma->0) = -383.40647898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.4007796E-03 (-0.3443820E-04)
number of electron 184.0000009 magnetization
augmentation part 6.1633809 magnetization
Broyden mixing:
rms(total) = 0.37691E-02 rms(broyden)= 0.37602E-02
rms(prec ) = 0.40144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7625
7.8630 7.4885 3.6572 2.4339 2.4339 1.1694 1.1694 1.2406 1.2406 1.0893
1.0893 1.0677 1.0677 0.6058 0.6058 0.9091 0.7781 0.7781 0.7090 0.7090
0.3188 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22823.76179400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53623167
PAW double counting = 18926.24081027 -18781.81321909
entropy T*S EENTRO = 0.04505954
eigenvalues EBANDS = -2145.92594462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39110637 eV
energy without entropy = -383.43616592 energy(sigma->0) = -383.40612622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.5004955E-05 (-0.4804734E-04)
number of electron 184.0000009 magnetization
augmentation part 6.1632251 magnetization
Broyden mixing:
rms(total) = 0.45536E-02 rms(broyden)= 0.45500E-02
rms(prec ) = 0.47812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6831
7.6852 7.4980 3.6521 2.4358 2.4358 1.1839 1.1839 1.2383 1.2383 1.0916
1.0916 1.0686 1.0686 0.6058 0.6058 0.9024 0.7825 0.7825 0.7152 0.7152
0.3188 0.3514 0.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22823.42815243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53464315
PAW double counting = 18925.83771566 -18781.41030958
entropy T*S EENTRO = 0.04363046
eigenvalues EBANDS = -2146.25638850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39111138 eV
energy without entropy = -383.43474184 energy(sigma->0) = -383.40565487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1312785E-03 (-0.1665296E-04)
number of electron 184.0000009 magnetization
augmentation part 6.1633679 magnetization
Broyden mixing:
rms(total) = 0.32351E-02 rms(broyden)= 0.32344E-02
rms(prec ) = 0.35304E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6647
7.7174 7.6086 3.7430 2.4437 2.4437 1.3426 1.3426 1.1216 1.1216 0.5382
1.0519 1.0519 1.0650 1.0650 0.9481 0.6058 0.6058 0.7737 0.7737 0.7118
0.7118 0.3188 0.4959 0.3513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22823.53827968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53519305
PAW double counting = 18925.92595774 -18781.49846231
entropy T*S EENTRO = 0.04394409
eigenvalues EBANDS = -2146.14734541
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39124266 eV
energy without entropy = -383.43518675 energy(sigma->0) = -383.40589069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2549964E-03 (-0.1281275E-05)
number of electron 184.0000009 magnetization
augmentation part 6.1633220 magnetization
Broyden mixing:
rms(total) = 0.38937E-02 rms(broyden)= 0.38937E-02
rms(prec ) = 0.41443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6253
7.6888 4.7317 3.8410 2.8437 2.4316 2.4316 1.3742 1.3742 1.0918 1.0918
0.9990 0.9990 1.0786 1.0786 0.6058 0.6058 0.9426 0.8623 0.8623 0.8018
0.8018 0.7116 0.7116 0.3188 0.3512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22823.54228753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53434015
PAW double counting = 18926.14025612 -18781.71295756
entropy T*S EENTRO = 0.04397803
eigenvalues EBANDS = -2146.14257671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39149765 eV
energy without entropy = -383.43547568 energy(sigma->0) = -383.40615700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.5834124E-03 (-0.3533339E-04)
number of electron 184.0000009 magnetization
augmentation part 6.1631762 magnetization
Broyden mixing:
rms(total) = 0.67844E-02 rms(broyden)= 0.67822E-02
rms(prec ) = 0.69983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5971
7.6872 4.0777 4.0777 3.8422 2.4450 2.4450 1.3126 1.3126 1.1593 1.1593
0.9431 0.9431 1.0989 1.0989 0.9147 0.9147 0.6058 0.6058 0.9345 0.7981
0.7981 0.7089 0.7089 0.3188 0.3513 0.2621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22823.92693981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53600209
PAW double counting = 18928.82435403 -18784.39827357
entropy T*S EENTRO = 0.04578860
eigenvalues EBANDS = -2145.76076226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39208107 eV
energy without entropy = -383.43786967 energy(sigma->0) = -383.40734393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 388
total energy-change (2. order) :-0.1120855E-03 (-0.4309189E-04)
number of electron 184.0000009 magnetization
augmentation part 6.1631100 magnetization
Broyden mixing:
rms(total) = 0.81773E-02 rms(broyden)= 0.81754E-02
rms(prec ) = 0.84301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5577
7.7142 3.9843 3.9843 3.8321 2.4488 2.4488 1.3316 1.3316 1.1252 1.1252
0.9110 0.9110 1.0445 1.0445 1.0630 1.0630 0.6058 0.6058 0.9376 0.8032
0.8032 0.7197 0.7197 0.3338 0.3188 0.4970 0.3511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22824.16273008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53687137
PAW double counting = 18930.00567291 -18785.57994636
entropy T*S EENTRO = 0.04704502
eigenvalues EBANDS = -2145.52685587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39219315 eV
energy without entropy = -383.43923817 energy(sigma->0) = -383.40787483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6564966E-04 (-0.1005361E-04)
number of electron 184.0000009 magnetization
augmentation part 6.1630203 magnetization
Broyden mixing:
rms(total) = 0.90851E-02 rms(broyden)= 0.90847E-02
rms(prec ) = 0.93560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5051
7.7138 3.9473 3.9473 3.8298 2.4469 2.4469 1.3414 1.3414 1.1298 1.1298
0.9003 0.9003 1.0401 1.0401 1.0630 1.0630 0.6058 0.6058 0.9368 0.8027
0.8027 0.7191 0.7191 0.4317 0.3188 0.4882 0.3511 0.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22824.24632788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53736110
PAW double counting = 18929.83051977 -18785.40481956
entropy T*S EENTRO = 0.04751219
eigenvalues EBANDS = -2145.44425428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39225880 eV
energy without entropy = -383.43977099 energy(sigma->0) = -383.40809620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7010474E-05 (-0.7543583E-06)
number of electron 184.0000009 magnetization
augmentation part 6.1630203 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16479.04604426
-Hartree energ DENC = -22824.23574453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53740941
PAW double counting = 18930.13756328 -18785.71192641
entropy T*S EENTRO = 0.04745649
eigenvalues EBANDS = -2145.45477390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39226581 eV
energy without entropy = -383.43972230 energy(sigma->0) = -383.40808464
--------------------------------------------------------------------------------------------------------
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 -57.0724 2 -57.1992 3 -57.1818 4 -58.0336 5 -57.8948
6 -58.3842 7 -92.8309 8 -92.8746 9 -93.0814 10 -92.9344
11 -92.9051 12 -93.6006 13 -94.0018 14 -93.4355 15 -93.0118
16 -93.1590 17 -79.1324 18 -79.6461 19 -79.7995 20 -79.4579
21 -79.9180 22 -80.1708 23 -81.0738 24 -80.6472 25 -72.1057
26 -72.3080 27 -72.4760 28 -72.1800 29 -72.6723 30 -72.3406
31 -41.2474 32 -41.1443 33 -43.2537 34 -41.0308 35 -40.9971
36 -41.0477 37 -41.0417 38 -41.0671 39 -41.0738 40 -44.1484
41 -43.7758 42 -39.8699 43 -39.7752 44 -39.9541 45 -39.9540
46 -39.8766 47 -39.9282 48 -43.0002 49 -43.0220 50 -43.1381
51 -43.1585 52 -42.1006 53 -42.0519 54 -43.7629 55 -41.6665
56 -41.6107 57 -41.7126 58 -42.2029 59 -42.1750 60 -42.1557
61 -45.3501 62 -45.0742 63 -40.1531 64 -40.1247 65 -40.0833
66 -40.0562 67 -40.0880 68 -40.0977 69 -43.4208 70 -43.3893
71 -43.0394 72 -43.0593
E-fermi : -5.3086 XC(G=0): -1.0690 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5981 2.00000
2 -24.9717 2.00000
3 -24.5081 2.00000
4 -24.2996 2.00000
5 -24.0137 2.00000
6 -23.9266 2.00000
7 -23.7150 2.00000
8 -23.3964 2.00000
9 -20.8375 2.00000
10 -20.6264 2.00000
11 -20.4940 2.00000
12 -20.4474 2.00000
13 -19.8031 2.00000
14 -19.6408 2.00000
15 -17.6613 2.00000
16 -17.1415 2.00000
17 -16.7533 2.00000
18 -16.7229 2.00000
19 -16.2269 2.00000
20 -15.9101 2.00000
21 -14.2972 2.00000
22 -13.8554 2.00000
23 -13.4652 2.00000
24 -13.1781 2.00000
25 -13.0040 2.00000
26 -12.8690 2.00000
27 -12.7004 2.00000
28 -12.5849 2.00000
29 -12.1953 2.00000
30 -12.1102 2.00000
31 -11.8233 2.00000
32 -11.6829 2.00000
33 -11.5727 2.00000
34 -11.4814 2.00000
35 -11.4398 2.00000
36 -11.4174 2.00000
37 -10.9672 2.00000
38 -10.6108 2.00000
39 -10.4612 2.00000
40 -10.4164 2.00000
41 -10.2412 2.00000
42 -10.1542 2.00000
43 -9.8793 2.00000
44 -9.8189 2.00000
45 -9.7428 2.00000
46 -9.7051 2.00000
47 -9.6441 2.00000
48 -9.5868 2.00000
49 -9.5128 2.00000
50 -9.4841 2.00000
51 -9.3049 2.00000
52 -9.2096 2.00000
53 -9.1649 2.00000
54 -9.0724 2.00000
55 -8.9441 2.00000
56 -8.8867 2.00000
57 -8.8150 2.00000
58 -8.7826 2.00000
59 -8.6050 2.00000
60 -8.5426 2.00000
61 -8.5062 2.00000
62 -8.4849 2.00000
63 -8.4644 2.00000
64 -8.3545 2.00000
65 -8.2567 2.00000
66 -8.1784 2.00000
67 -8.0114 2.00000
68 -7.8338 2.00000
69 -7.8136 2.00000
70 -7.6334 2.00000
71 -7.6114 2.00000
72 -7.4640 2.00000
73 -7.4236 2.00000
74 -7.3314 2.00000
75 -7.2734 2.00000
76 -7.2302 2.00000
77 -7.2082 2.00000
78 -7.1654 2.00000
79 -7.0158 2.00000
80 -6.8954 2.00000
81 -6.7318 2.00000
82 -6.5491 2.00000
83 -6.4212 2.00000
84 -6.3801 2.00000
85 -6.2530 2.00000
86 -6.2309 2.00000
87 -6.1617 2.00000
88 -5.7939 2.00319
89 -5.6676 2.02923
90 -5.5153 2.05657
91 -5.4991 2.03901
92 -5.4360 1.87200
93 -1.1015 -0.00000
94 -0.6082 -0.00000
95 -0.4274 -0.00000
96 -0.3504 -0.00000
97 -0.3167 -0.00000
98 -0.2142 -0.00000
99 -0.1073 -0.00000
100 0.0997 0.00000
101 0.1198 0.00000
102 0.1415 0.00000
103 0.1899 0.00000
104 0.2704 0.00000
105 0.3158 0.00000
106 0.3650 0.00000
107 0.4278 0.00000
108 0.4398 0.00000
109 0.5030 0.00000
110 0.5321 0.00000
111 0.5493 0.00000
112 0.5870 0.00000
113 0.6030 0.00000
114 0.6319 0.00000
115 0.6877 0.00000
116 0.7061 0.00000
117 0.7177 0.00000
118 0.7660 0.00000
119 0.8146 0.00000
120 0.8499 0.00000
121 0.8676 0.00000
122 0.8779 0.00000
123 0.9328 0.00000
124 0.9623 0.00000
125 0.9778 0.00000
126 1.0047 0.00000
127 1.0191 0.00000
128 1.0641 0.00000
129 1.0688 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
10.149 13.496 0.000 -0.003 -0.001 -0.002 0.009 0.004
13.496 17.944 0.001 -0.004 -0.002 -0.002 0.012 0.006
0.000 0.001 -4.289 -0.002 0.001 8.393 0.004 -0.003
-0.003 -0.004 -0.002 -4.285 -0.002 0.004 8.385 0.004
-0.001 -0.002 0.001 -0.002 -4.282 -0.003 0.004 8.380
-0.002 -0.002 8.393 0.004 -0.003 -18.556 -0.008 0.005
0.009 0.012 0.004 8.385 0.004 -0.008 -18.540 -0.007
0.004 0.006 -0.003 0.004 8.380 0.005 -0.007 -18.531
total augmentation occupancy for first ion, spin component: 1
7.335 -3.120 0.050 -0.168 -0.089 0.007 -0.026 -0.014
-3.120 1.353 -0.036 0.136 0.070 -0.004 0.015 0.008
0.050 -0.036 1.596 -0.005 0.001 0.140 0.004 -0.003
-0.168 0.136 -0.005 1.604 -0.015 0.004 0.131 0.003
-0.089 0.070 0.001 -0.015 1.610 -0.003 0.003 0.126
0.007 -0.004 0.140 0.004 -0.003 0.012 0.001 -0.000
-0.026 0.015 0.004 0.131 0.003 0.001 0.011 0.000
-0.014 0.008 -0.003 0.003 0.126 -0.000 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 4517.81054 5921.40552 6039.81760 1562.27381 982.65512 -2206.32731
Hartree 6269.25532 7979.84951 8576.20720 1301.49952 811.41744 -2020.15158
E(xc) -723.21507 -723.92411 -725.27909 0.75246 0.40456 -0.21878
Local -12721.94343-15878.38393-16651.46325 -2837.75236 -1766.07639 4229.96658
n-local -66.63041 -62.23737 -66.43885 0.17016 0.50254 0.44578
augment 8.36806 9.71402 13.49077 -1.30019 -1.13486 -0.04987
Kinetic 2695.56658 2728.65009 2789.19952 -22.90838 -28.00425 -4.19019
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.0256660 -12.1635302 -11.7033568 2.7350161 -0.2358400 -0.5253577
in kB -1.4287267 -2.1653480 -2.0834281 0.4868868 -0.0419842 -0.0935240
external PRESSURE = -1.8925009 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
-----------------------------------------------------------------------------------------------
0.123E+03 -.368E+02 0.113E+03 -.121E+03 0.362E+02 -.110E+03 -.135E+01 0.555E+00 -.302E+01 -.419E-02 0.672E-02 -.692E-01
0.459E+01 0.154E+03 -.789E+02 -.570E+01 -.151E+03 0.780E+02 0.113E+01 -.294E+01 0.952E+00 -.601E-02 -.825E-01 0.197E-01
0.423E+02 0.133E+03 0.308E+02 -.434E+02 -.131E+03 -.303E+02 0.108E+01 -.259E+01 -.444E+00 0.321E-01 -.223E-01 -.195E-01
-.200E+03 -.136E+02 0.561E+02 0.198E+03 0.135E+02 -.538E+02 0.257E+01 0.101E+00 -.226E+01 0.342E-02 -.129E-02 -.176E-02
-.114E+03 0.625E+02 -.176E+03 0.113E+03 -.617E+02 0.173E+03 0.573E+00 -.773E+00 0.278E+01 0.709E-02 -.445E-02 0.115E-03
-.132E+03 -.980E+02 -.141E+03 0.131E+03 0.973E+02 0.138E+03 0.966E+00 0.637E+00 0.254E+01 0.459E-02 0.789E-03 0.314E-03
0.403E+02 0.257E+02 -.444E+01 -.363E+02 -.266E+02 0.385E+01 -.414E+01 0.929E+00 0.531E+00 -.414E-01 -.171E-01 -.393E-02
0.739E+02 0.120E+02 0.482E+02 -.756E+02 -.149E+02 -.493E+02 0.170E+01 0.299E+01 0.114E+01 0.297E-01 0.576E-02 -.165E-01
0.178E+03 -.140E+03 -.242E+02 -.180E+03 0.142E+03 0.248E+02 0.162E+01 -.224E+01 -.599E+00 -.351E-01 -.301E-01 0.839E-02
0.636E+02 0.703E+02 -.137E+03 -.631E+02 -.713E+02 0.140E+03 -.478E+00 0.979E+00 -.229E+01 -.127E-01 -.885E-03 -.142E-01
0.921E+02 0.178E+03 0.100E+01 -.920E+02 -.180E+03 -.204E+01 -.104E+00 0.213E+01 0.100E+01 -.170E-01 0.521E-02 0.220E-01
-.137E+03 0.116E+02 -.450E+02 0.139E+03 -.961E+01 0.479E+02 -.197E+01 -.200E+01 -.290E+01 0.221E-02 0.384E-02 0.213E-02
-.141E+03 -.767E+02 -.325E+02 0.144E+03 0.754E+02 0.347E+02 -.286E+01 0.130E+01 -.224E+01 -.613E-03 -.136E-03 -.120E-02
-.118E+02 0.437E+02 0.186E+03 0.105E+02 -.453E+02 -.190E+03 0.130E+01 0.169E+01 0.387E+01 -.342E-02 -.191E-01 -.113E-01
0.366E+02 0.136E+03 -.695E+02 -.384E+02 -.137E+03 0.710E+02 0.177E+01 0.122E+01 -.152E+01 -.226E-02 -.108E-01 -.147E-01
-.142E+03 0.157E+03 -.505E+02 0.144E+03 -.158E+03 0.515E+02 -.173E+01 0.102E+01 -.102E+01 -.124E-01 -.678E-02 -.335E-03
0.933E+02 -.205E+03 -.281E+03 -.120E+03 0.212E+03 0.308E+03 0.264E+02 -.739E+01 -.268E+02 -.282E-01 0.522E-01 0.845E-01
0.174E+03 -.676E+02 0.653E+02 -.174E+03 0.659E+02 -.801E+02 0.226E+00 0.178E+01 0.147E+02 -.158E+00 -.521E-01 0.312E-02
0.554E+01 -.181E+03 -.233E+03 -.352E+02 0.183E+03 0.252E+03 0.295E+02 -.215E+01 -.189E+02 0.645E-01 0.255E-01 0.125E-01
0.144E+03 -.239E+03 0.263E+03 -.175E+03 0.259E+03 -.275E+03 0.309E+02 -.203E+02 0.114E+02 0.300E-01 0.200E-01 -.408E-01
0.426E+02 -.515E+02 0.190E+02 -.725E+02 0.337E+02 -.179E+02 0.301E+02 0.176E+02 -.103E+01 0.101E-01 -.386E-02 -.840E-02
-.125E+03 0.748E+02 0.101E+03 0.128E+03 -.769E+02 -.994E+02 -.326E+01 0.207E+01 -.122E+01 0.919E-03 -.166E-01 -.852E-02
0.655E+02 -.267E+03 0.358E+02 -.776E+02 0.240E+03 -.376E+02 0.122E+02 0.277E+02 0.176E+01 0.562E-02 0.442E-03 -.441E-02
-.232E+03 -.215E+03 0.193E+03 0.226E+03 0.204E+03 -.229E+03 0.661E+01 0.111E+02 0.362E+02 0.541E-02 0.465E-02 -.442E-03
0.134E+03 0.513E+02 -.536E+02 -.133E+03 -.521E+02 0.539E+02 -.736E+00 0.843E+00 -.327E+00 -.467E-01 -.172E-01 0.104E-01
0.147E+03 0.103E+03 0.161E+03 -.149E+03 -.117E+03 -.160E+03 0.130E+01 0.149E+02 -.143E+01 -.159E-01 0.241E-02 0.251E-01
0.196E+03 -.205E+02 -.108E+03 -.192E+03 0.114E+02 0.119E+03 -.412E+01 0.905E+01 -.113E+02 0.151E-01 -.127E-01 -.110E-01
-.633E+02 0.134E+03 0.322E+02 0.634E+02 -.135E+03 -.329E+02 -.291E-01 0.102E+01 0.695E+00 -.120E-01 -.191E-01 -.111E-01
-.253E+03 0.624E+02 0.566E+02 0.256E+03 -.737E+02 -.514E+02 -.308E+01 0.113E+02 -.513E+01 -.722E-02 -.167E-02 -.359E-02
0.739E+02 0.176E+03 0.791E+02 -.794E+02 -.180E+03 -.662E+02 0.550E+01 0.437E+01 -.130E+02 0.180E-02 -.462E-02 0.227E-02
0.421E+02 0.355E+02 0.711E+02 -.435E+02 -.389E+02 -.749E+02 0.136E+01 0.338E+01 0.380E+01 -.179E-02 0.139E-02 -.704E-02
0.541E+02 -.726E+02 0.392E+02 -.563E+02 0.772E+02 -.405E+02 0.216E+01 -.466E+01 0.130E+01 -.837E-03 -.145E-02 -.985E-02
-.583E+02 -.648E+02 -.352E+02 0.657E+02 0.680E+02 0.341E+02 -.738E+01 -.317E+01 0.107E+01 0.406E-02 0.690E-02 0.724E-02
0.162E+02 0.759E+02 0.279E+02 -.175E+02 -.797E+02 -.315E+02 0.125E+01 0.381E+01 0.358E+01 -.362E-02 -.103E-01 0.276E-02
0.204E+02 0.452E+02 -.708E+02 -.227E+02 -.466E+02 0.755E+02 0.228E+01 0.138E+01 -.467E+01 -.459E-02 -.116E-01 0.309E-02
-.486E+02 0.373E+02 -.345E+02 0.538E+02 -.375E+02 0.353E+02 -.529E+01 0.156E+00 -.772E+00 0.110E-02 -.129E-01 0.333E-02
-.297E+02 0.274E+02 0.138E+01 0.351E+02 -.267E+02 -.160E+01 -.546E+01 -.903E+00 0.221E+00 0.759E-03 -.408E-02 -.304E-02
0.291E+02 0.496E+02 0.647E+02 -.306E+02 -.520E+02 -.693E+02 0.132E+01 0.237E+01 0.464E+01 0.660E-02 -.280E-02 -.611E-03
0.104E+02 0.675E+02 -.415E+02 -.115E+02 -.710E+02 0.455E+02 0.950E+00 0.348E+01 -.399E+01 0.801E-02 -.329E-02 -.672E-02
-.789E+02 -.520E+02 -.514E+02 0.867E+02 0.543E+02 0.524E+02 -.786E+01 -.232E+01 -.108E+01 -.523E-02 -.177E-02 -.898E-03
-.578E+02 -.320E+02 0.693E+02 0.657E+02 0.319E+02 -.717E+02 -.788E+01 0.428E-01 0.245E+01 -.307E-03 0.890E-03 -.255E-02
0.271E+02 -.498E+02 -.384E+02 -.272E+02 0.516E+02 0.408E+02 0.603E-01 -.185E+01 -.247E+01 -.100E-01 -.770E-02 0.213E-02
0.550E+02 -.403E+02 0.318E+02 -.568E+02 0.415E+02 -.341E+02 0.180E+01 -.117E+01 0.224E+01 -.599E-02 -.696E-02 0.343E-02
0.233E+02 0.527E+02 -.279E+02 -.237E+02 -.557E+02 0.283E+02 0.424E+00 0.304E+01 -.491E+00 -.123E-02 0.664E-02 -.465E-02
-.625E+01 -.655E+01 -.516E+02 0.826E+01 0.777E+01 0.537E+02 -.199E+01 -.121E+01 -.209E+01 -.728E-02 -.267E-02 -.441E-02
-.110E+02 0.555E+02 -.216E+01 0.137E+02 -.570E+02 0.235E+01 -.267E+01 0.153E+01 -.191E+00 -.838E-02 0.175E-02 0.216E-02
0.488E+02 0.504E+02 -.471E+01 -.512E+02 -.522E+02 0.551E+01 0.231E+01 0.187E+01 -.803E+00 0.133E-02 0.648E-02 0.273E-02
-.297E+02 -.303E+01 0.686E+02 0.354E+02 0.502E+01 -.725E+02 -.575E+01 -.198E+01 0.387E+01 -.381E-03 -.579E-04 -.699E-05
0.891E+02 -.226E+02 0.490E+02 -.950E+02 0.258E+02 -.514E+02 0.596E+01 -.323E+01 0.239E+01 -.614E-02 0.188E-02 0.247E-02
0.342E+02 -.795E+02 -.320E+02 -.343E+02 0.865E+02 0.337E+02 0.163E+00 -.700E+01 -.169E+01 0.144E-02 -.726E-03 -.117E-02
0.938E+02 0.172E+02 0.232E+02 -.997E+02 -.192E+02 -.267E+02 0.597E+01 0.199E+01 0.348E+01 0.208E-02 -.185E-02 -.256E-02
-.100E+03 0.154E+02 -.632E+01 0.105E+03 -.171E+02 0.746E+01 -.482E+01 0.170E+01 -.123E+01 0.115E-02 -.525E-03 0.315E-05
-.371E+02 -.766E+01 0.842E+02 0.369E+02 0.768E+01 -.894E+02 0.327E+00 -.162E-02 0.525E+01 0.573E-03 -.356E-03 -.149E-02
0.191E+01 -.822E+02 0.944E+01 -.982E+00 0.895E+02 -.992E+01 -.101E+01 -.731E+01 0.469E+00 0.197E-02 -.227E-02 -.113E-02
-.777E+02 0.396E+02 -.396E+02 0.822E+02 -.422E+02 0.400E+02 -.461E+01 0.269E+01 -.378E+00 0.193E-02 -.171E-02 0.305E-03
0.176E+02 0.525E+02 -.559E+02 -.215E+02 -.559E+02 0.573E+02 0.390E+01 0.343E+01 -.144E+01 0.155E-02 -.232E-02 0.124E-03
-.253E+02 -.279E+02 -.781E+02 0.254E+02 0.318E+02 0.817E+02 -.455E-01 -.389E+01 -.367E+01 0.202E-02 -.189E-03 0.111E-02
-.165E+02 -.775E+02 -.415E+02 0.158E+02 0.827E+02 0.429E+02 0.773E+00 -.513E+01 -.139E+01 0.912E-03 0.234E-02 0.592E-03
-.879E+02 -.606E+01 -.335E+02 0.932E+02 0.494E+01 0.343E+02 -.523E+01 0.113E+01 -.737E+00 0.270E-02 -.265E-03 0.503E-03
-.105E+01 0.622E+01 -.716E+02 -.173E+01 -.920E+01 0.751E+02 0.278E+01 0.297E+01 -.355E+01 0.679E-03 -.103E-02 0.155E-02
0.402E+02 -.125E+03 0.940E+01 -.432E+02 0.133E+03 -.989E+01 0.312E+01 -.771E+01 0.475E+00 0.253E-02 -.246E-02 -.569E-03
-.835E+02 -.968E+02 -.179E+02 0.882E+02 0.103E+03 0.209E+02 -.471E+01 -.620E+01 -.302E+01 0.245E-02 0.276E-02 0.712E-03
0.356E+02 0.104E+02 0.459E+02 -.385E+02 -.105E+02 -.468E+02 0.295E+01 0.614E-01 0.911E+00 0.100E-02 -.414E-02 -.149E-02
-.317E+02 -.398E+01 0.642E+02 0.335E+02 0.464E+01 -.666E+02 -.180E+01 -.643E+00 0.242E+01 -.109E-02 -.225E-02 -.122E-02
-.124E+02 0.537E+02 -.349E+02 0.136E+02 -.558E+02 0.368E+02 -.116E+01 0.211E+01 -.190E+01 -.148E-02 -.237E-03 -.381E-02
0.350E+02 0.187E+02 -.232E+02 -.373E+02 -.171E+02 0.246E+02 0.232E+01 -.156E+01 -.137E+01 0.260E-02 -.417E-02 -.435E-02
-.374E+02 0.243E+02 -.494E+02 0.380E+02 -.241E+02 0.524E+02 -.565E+00 -.222E+00 -.301E+01 -.174E-02 -.123E-02 0.114E-03
-.323E+02 0.596E+02 0.874E+01 0.325E+02 -.625E+02 -.959E+01 -.272E+00 0.294E+01 0.844E+00 -.337E-02 -.435E-03 -.155E-03
-.758E+02 -.478E+02 -.252E+02 0.787E+02 0.536E+02 0.285E+02 -.293E+01 -.576E+01 -.329E+01 0.122E-04 0.114E-02 0.732E-03
-.476E+02 0.624E+01 0.876E+02 0.483E+02 -.587E+01 -.949E+02 -.698E+00 -.361E+00 0.722E+01 -.131E-02 -.411E-03 -.279E-02
0.604E+02 -.444E+01 0.607E+02 -.652E+02 0.756E+01 -.648E+02 0.478E+01 -.316E+01 0.424E+01 0.294E-02 -.154E-02 0.140E-02
-.306E+02 0.777E+02 0.504E+02 0.341E+02 -.827E+02 -.538E+02 -.358E+01 0.507E+01 0.350E+01 -.141E-02 0.291E-02 0.208E-02
-----------------------------------------------------------------------------------------------
-.103E+03 -.503E+02 0.675E+01 0.284E-13 0.142E-13 0.924E-13 0.103E+03 0.506E+02 -.671E+01 -.206E+00 -.254E+00 -.721E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.07112 11.52635 6.18176 0.047329 0.029346 -0.020893
10.95932 9.28829 8.35509 0.023124 -0.000803 0.029994
13.75235 10.03357 5.89388 0.028953 0.048379 0.033288
18.70703 12.33605 5.26446 -0.050511 -0.005806 0.017076
17.68712 10.43875 7.55511 -0.023097 0.023729 0.012450
19.00663 14.43963 7.57996 0.044643 0.001839 -0.001417
10.39480 10.99357 7.83839 -0.204755 -0.041150 -0.064253
12.91889 11.70187 6.11491 0.022433 0.077730 -0.029849
7.23727 11.05287 8.34710 -0.210803 0.005155 0.074387
5.97207 9.32175 10.47222 -0.008847 -0.011518 -0.003701
6.66044 8.13442 7.73404 -0.016434 -0.004648 -0.013234
17.40060 11.10800 5.83236 0.075301 0.034099 0.046137
18.48894 14.10270 5.81860 0.073731 0.027241 -0.031553
17.16957 8.58977 3.73847 -0.003305 0.038816 0.044706
16.23363 5.89558 4.72959 -0.031652 -0.027066 -0.052520
19.18008 6.51315 4.75431 -0.058902 0.021243 0.001152
10.79066 12.12523 8.97686 -0.041630 0.016665 0.071250
8.73873 10.96161 7.73022 0.289024 -0.013143 -0.022931
13.32026 12.42603 7.58741 -0.064436 -0.134966 0.020973
13.28325 12.76494 4.88145 -0.109477 -0.159467 -0.026652
15.98027 11.98218 5.75810 0.155552 -0.238602 0.039099
17.36574 9.81549 4.82470 -0.081525 0.003408 -0.090556
16.84136 14.42512 5.64732 0.131454 0.063337 -0.008555
19.29677 15.09471 4.76629 0.106725 0.093518 -0.040414
6.64513 9.48765 8.86023 -0.002118 0.027565 0.008060
6.47727 8.55833 6.07728 -0.001872 0.005111 0.001467
4.45685 10.10002 10.77644 0.021276 -0.004365 -0.006978
17.54138 7.02351 4.37874 0.080838 0.089289 0.039384
20.41099 7.43789 3.98657 -0.018318 -0.030190 0.045771
15.52089 5.03402 3.42420 -0.033163 -0.032856 -0.108827
10.79307 10.80968 5.39120 -0.082404 -0.000532 0.006582
10.62169 12.49949 5.91982 -0.045583 -0.016500 0.009803
11.68488 12.49366 8.82793 0.050326 0.012592 -0.010224
10.70219 8.51536 7.61551 -0.015695 -0.004078 -0.010295
10.48906 9.01117 9.31091 -0.011653 -0.010521 0.006886
12.05004 9.26324 8.50561 -0.031888 0.006345 0.008606
14.83144 10.19704 5.85715 -0.046123 -0.154162 -0.003193
13.46881 9.55622 4.94513 -0.126335 -0.009134 -0.016839
13.54726 9.32979 6.71276 -0.135742 0.020351 -0.002125
14.24856 12.69000 7.69474 0.027932 -0.076841 -0.049963
14.21599 12.74562 4.60901 0.036550 -0.114946 -0.005947
7.18242 11.93406 9.55293 -0.006273 0.009262 0.008681
6.36568 11.61180 7.27451 -0.015223 0.007352 0.004235
5.77097 7.85991 10.68723 0.008092 0.006544 -0.000812
6.91720 9.90564 11.46300 0.011309 0.007842 -0.000037
7.95747 7.40190 7.82177 0.007073 -0.001606 0.001582
5.53128 7.24298 8.13312 -0.001366 0.006613 -0.002327
7.28787 8.85128 5.53752 -0.003581 0.001165 0.000919
5.63793 9.02769 5.74560 0.008045 0.002156 0.003935
4.43402 11.09229 10.99949 0.000650 0.014513 0.002455
3.61681 9.82530 10.27217 -0.003106 -0.005717 -0.003634
19.72075 11.98595 5.53074 -0.056274 0.085388 -0.081477
18.63058 12.34362 4.15988 0.130522 0.021102 0.057098
16.15111 12.95918 5.69539 -0.075445 -0.007540 -0.013983
18.64299 9.89327 7.62321 -0.055176 0.041892 -0.019996
16.88564 9.73869 7.84194 0.023249 0.037313 -0.040847
17.70000 11.24938 8.30010 0.024240 -0.015423 0.014428
18.84717 15.49466 7.85017 0.005808 0.016041 0.016899
20.07331 14.20980 7.71821 0.033087 0.004938 0.051831
18.43549 13.82674 8.29351 0.002721 -0.001110 -0.019279
16.50094 15.33236 5.59813 0.072462 -0.029120 -0.008733
19.83322 15.80640 5.14392 0.052160 0.081823 -0.015486
15.74016 8.54427 3.30358 0.024617 0.034311 0.033577
18.04438 8.90298 2.57095 -0.003752 0.016053 0.030396
16.83198 4.87914 5.64682 0.001799 0.018028 0.002727
15.12837 6.65496 5.37777 0.000126 0.005783 0.003427
19.45924 6.63499 6.21685 0.008057 0.001101 0.001326
19.29565 5.08435 4.33256 -0.002698 0.014304 -0.003492
20.81167 8.25121 4.44225 0.017895 0.024701 0.011350
20.50088 7.49600 2.97755 0.003637 0.009374 -0.064212
14.84855 5.49379 2.81067 0.075860 -0.046006 0.071371
16.04159 4.31980 2.91589 -0.047440 0.084460 0.061925
-----------------------------------------------------------------------------------
total drift: 0.016255 0.013132 -0.029684
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3922658119 eV
energy without entropy= -383.4397223017 energy(sigma->0) = -383.40808464
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.500 0.013 2.185
2 0.672 1.505 0.017 2.194
3 0.673 1.508 0.017 2.199
4 0.670 1.492 0.013 2.175
5 0.671 1.502 0.017 2.191
6 0.671 1.507 0.017 2.196
7 0.668 0.961 0.333 1.961
8 0.673 0.955 0.311 1.938
9 0.674 0.969 0.279 1.922
10 0.679 0.981 0.235 1.895
11 0.679 0.980 0.236 1.896
12 0.663 0.956 0.335 1.954
13 0.673 0.960 0.317 1.949
14 0.671 0.959 0.273 1.903
15 0.678 0.981 0.237 1.897
16 0.679 0.978 0.238 1.895
17 1.244 2.949 0.011 4.204
18 1.233 2.980 0.004 4.218
19 1.243 2.944 0.010 4.197
20 1.247 2.940 0.011 4.197
21 1.245 2.953 0.010 4.208
22 1.230 2.986 0.004 4.219
23 1.237 2.966 0.009 4.212
24 1.246 2.948 0.011 4.204
25 0.977 2.186 0.006 3.169
26 0.962 2.240 0.014 3.216
27 0.965 2.231 0.014 3.209
28 0.974 2.196 0.006 3.176
29 0.959 2.245 0.014 3.218
30 0.962 2.237 0.014 3.213
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.150 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.164 0.002 0.000 0.166
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.154 0.006 0.000 0.160
42 0.152 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 0.151 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 0.161
53 0.158 0.002 0.000 0.160
54 0.143 0.006 0.000 0.150
55 0.161 0.002 0.000 0.163
56 0.160 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 0.152 0.006 0.000 0.159
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.08 55.80 3.03 91.91
total amount of memory used by VASP MPI-rank0 1508465. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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): 328.399
User time (sec): 322.852
System time (sec): 5.547
Elapsed time (sec): 328.463
Maximum memory used (kb): 2890216.
Average memory used (kb): N/A
Minor page faults: 269052
Major page faults: 0
Voluntary context switches: 3880