iterations/neb0_image08_iter22_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:54:23
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 0.362 0.526 0.424- 32 1.10 31 1.10 8 1.86 7 1.88
2 0.375 0.416 0.570- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.465 0.517 0.411- 39 1.10 37 1.10 38 1.10 8 1.84
4 0.580 0.357 0.308- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.519 0.391 0.466- 55 1.09 57 1.10 56 1.11 12 1.86
6 0.503 0.258 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.343 0.492 0.535- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.416 0.572 0.417- 20 1.67 19 1.69 3 1.84 1 1.86
9 0.238 0.476 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.183 0.393 0.681- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.234 0.327 0.525- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.577 0.388 0.426- 21 1.65 22 1.66 5 1.86 4 1.88
13 0.563 0.269 0.290- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.511 0.459- 63 1.49 64 1.49 22 1.65 28 1.73
15 0.632 0.620 0.596- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.601 0.646 0.407- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.347 0.552 0.610- 33 0.98 7 1.65
18 0.291 0.470 0.527- 9 1.64 7 1.65
19 0.419 0.613 0.516- 40 0.97 8 1.69
20 0.416 0.622 0.328- 41 0.98 8 1.67
21 0.607 0.341 0.494- 54 0.98 12 1.65
22 0.597 0.466 0.430- 14 1.65 12 1.66
23 0.579 0.230 0.385- 61 0.97 13 1.68
24 0.593 0.232 0.210- 62 0.97 13 1.67
25 0.219 0.397 0.589- 9 1.75 10 1.75 11 1.76
26 0.235 0.339 0.411- 48 1.02 49 1.02 11 1.72
27 0.135 0.441 0.673- 50 1.02 51 1.02 10 1.73
28 0.625 0.592 0.486- 14 1.73 16 1.75 15 1.76
29 0.613 0.626 0.298- 69 1.01 70 1.02 16 1.72
30 0.685 0.640 0.633- 71 1.02 72 1.02 15 1.72
31 0.362 0.485 0.374- 1 1.10
32 0.337 0.562 0.401- 1 1.10
33 0.371 0.584 0.597- 17 0.98
34 0.372 0.375 0.522- 2 1.10
35 0.363 0.398 0.635- 2 1.10
36 0.411 0.427 0.578- 2 1.10
37 0.498 0.540 0.413- 3 1.10
38 0.462 0.484 0.352- 3 1.10
39 0.462 0.486 0.471- 3 1.10
40 0.445 0.641 0.525- 19 0.97
41 0.446 0.627 0.303- 20 0.98
42 0.233 0.521 0.635- 9 1.49
43 0.213 0.502 0.480- 9 1.49
44 0.170 0.321 0.689- 10 1.49
45 0.206 0.417 0.762- 10 1.49
46 0.280 0.305 0.550- 11 1.49
47 0.201 0.273 0.545- 11 1.49
48 0.262 0.363 0.383- 26 1.02
49 0.207 0.350 0.377- 26 1.02
50 0.135 0.489 0.697- 27 1.02
51 0.112 0.435 0.624- 27 1.02
52 0.560 0.390 0.263- 4 1.10
53 0.615 0.363 0.288- 4 1.10
54 0.602 0.294 0.476- 21 0.98
55 0.503 0.421 0.413- 5 1.09
56 0.515 0.419 0.529- 5 1.11
57 0.500 0.343 0.468- 5 1.10
58 0.493 0.205 0.262- 6 1.10
59 0.493 0.282 0.203- 6 1.10
60 0.482 0.281 0.320- 6 1.10
61 0.581 0.182 0.382- 23 0.97
62 0.580 0.228 0.152- 24 0.97
63 0.663 0.482 0.540- 14 1.49
64 0.673 0.511 0.382- 14 1.49
65 0.604 0.682 0.603- 15 1.49
66 0.616 0.567 0.658- 15 1.49
67 0.552 0.645 0.414- 16 1.50
68 0.618 0.715 0.425- 16 1.49
69 0.596 0.588 0.267- 29 1.01
70 0.644 0.630 0.273- 29 1.02
71 0.706 0.602 0.651- 30 1.02
72 0.702 0.679 0.606- 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)
0.362037770 0.525556510 0.423542340
0.375204520 0.416066300 0.569977890
0.464579730 0.516708020 0.410781610
0.579700480 0.357491280 0.307984840
0.518563770 0.391046210 0.465588340
0.502535360 0.257989900 0.266784100
0.343478040 0.491990150 0.534774730
0.415665730 0.572332790 0.417499030
0.238265320 0.475534950 0.557241220
0.182649440 0.392584370 0.680632050
0.234256130 0.326843840 0.524686530
0.577283310 0.388467480 0.426428500
0.563442570 0.268531300 0.290291250
0.640751360 0.510822780 0.458994400
0.631914020 0.619800210 0.596418390
0.601498880 0.645740990 0.407008740
0.346825350 0.552223880 0.609920310
0.290647540 0.469793580 0.526679780
0.418570490 0.613129330 0.515897450
0.416292390 0.622418870 0.328258280
0.606845620 0.340577480 0.494077870
0.596969230 0.465825740 0.430342740
0.578738230 0.229925790 0.384563140
0.593146900 0.231741750 0.210373810
0.218656470 0.396851720 0.588721230
0.235486700 0.339122620 0.411046450
0.135086940 0.440866760 0.673491550
0.625356810 0.591904330 0.486100120
0.612716990 0.626188690 0.297624900
0.684746230 0.639799000 0.633134470
0.362342840 0.485010250 0.373548590
0.336798390 0.561990010 0.401399470
0.370582800 0.584445280 0.596864200
0.371856250 0.375021520 0.521575250
0.362539680 0.397989820 0.634501250
0.410908260 0.427001280 0.578306070
0.497689470 0.540024230 0.412633980
0.462460030 0.483763730 0.352344110
0.461681450 0.486001800 0.470988160
0.444676650 0.641171920 0.524742080
0.446178820 0.627166500 0.303401310
0.232555940 0.521282010 0.635208740
0.212818920 0.502212670 0.479517100
0.169786550 0.320916630 0.688793010
0.205703530 0.417015160 0.762470730
0.280192760 0.305220890 0.549629320
0.201111050 0.273489890 0.545079800
0.261894420 0.363293380 0.383230180
0.206991800 0.349978610 0.377183300
0.134934760 0.488511260 0.697129570
0.112444350 0.434956960 0.623635770
0.560011270 0.389504090 0.262687480
0.614842740 0.362753610 0.288039950
0.602128810 0.293852870 0.476388460
0.502727210 0.420776070 0.413312440
0.515260450 0.418867300 0.529238300
0.499867010 0.343473840 0.467828550
0.493232390 0.204858490 0.262182450
0.493224150 0.282074900 0.203403250
0.482126740 0.280762560 0.319634250
0.581463620 0.181577600 0.382391120
0.579913550 0.227568920 0.151705970
0.662934190 0.482263990 0.539593810
0.672562850 0.510631150 0.382333600
0.604412050 0.681796440 0.602742720
0.615576080 0.566863030 0.657718340
0.551685780 0.644966950 0.414499920
0.618463480 0.714681310 0.424893650
0.596261660 0.588193910 0.267185650
0.644159740 0.630122480 0.273144180
0.706147990 0.602363820 0.650565460
0.701769180 0.678832540 0.605548650
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)
0.36203777 0.52555651 0.42354234
0.37520452 0.41606630 0.56997789
0.46457973 0.51670802 0.41078161
0.57970048 0.35749128 0.30798484
0.51856377 0.39104621 0.46558834
0.50253536 0.25798990 0.26678410
0.34347804 0.49199015 0.53477473
0.41566573 0.57233279 0.41749903
0.23826532 0.47553495 0.55724122
0.18264944 0.39258437 0.68063205
0.23425613 0.32684384 0.52468653
0.57728331 0.38846748 0.42642850
0.56344257 0.26853130 0.29029125
0.64075136 0.51082278 0.45899440
0.63191402 0.61980021 0.59641839
0.60149888 0.64574099 0.40700874
0.34682535 0.55222388 0.60992031
0.29064754 0.46979358 0.52667978
0.41857049 0.61312933 0.51589745
0.41629239 0.62241887 0.32825828
0.60684562 0.34057748 0.49407787
0.59696923 0.46582574 0.43034274
0.57873823 0.22992579 0.38456314
0.59314690 0.23174175 0.21037381
0.21865647 0.39685172 0.58872123
0.23548670 0.33912262 0.41104645
0.13508694 0.44086676 0.67349155
0.62535681 0.59190433 0.48610012
0.61271699 0.62618869 0.29762490
0.68474623 0.63979900 0.63313447
0.36234284 0.48501025 0.37354859
0.33679839 0.56199001 0.40139947
0.37058280 0.58444528 0.59686420
0.37185625 0.37502152 0.52157525
0.36253968 0.39798982 0.63450125
0.41090826 0.42700128 0.57830607
0.49768947 0.54002423 0.41263398
0.46246003 0.48376373 0.35234411
0.46168145 0.48600180 0.47098816
0.44467665 0.64117192 0.52474208
0.44617882 0.62716650 0.30340131
0.23255594 0.52128201 0.63520874
0.21281892 0.50221267 0.47951710
0.16978655 0.32091663 0.68879301
0.20570353 0.41701516 0.76247073
0.28019276 0.30522089 0.54962932
0.20111105 0.27348989 0.54507980
0.26189442 0.36329338 0.38323018
0.20699180 0.34997861 0.37718330
0.13493476 0.48851126 0.69712957
0.11244435 0.43495696 0.62363577
0.56001127 0.38950409 0.26268748
0.61484274 0.36275361 0.28803995
0.60212881 0.29385287 0.47638846
0.50272721 0.42077607 0.41331244
0.51526045 0.41886730 0.52923830
0.49986701 0.34347384 0.46782855
0.49323239 0.20485849 0.26218245
0.49322415 0.28207490 0.20340325
0.48212674 0.28076256 0.31963425
0.58146362 0.18157760 0.38239112
0.57991355 0.22756892 0.15170597
0.66293419 0.48226399 0.53959381
0.67256285 0.51063115 0.38233360
0.60441205 0.68179644 0.60274272
0.61557608 0.56686303 0.65771834
0.55168578 0.64496695 0.41449992
0.61846348 0.71468131 0.42489365
0.59626166 0.58819391 0.26718565
0.64415974 0.63012248 0.27314418
0.70614799 0.60236382 0.65056546
0.70176918 0.67883254 0.60554865
position of ions in cartesian coordinates (Angst):
10.86113310 10.51113020 6.35313510
11.25613560 8.32132600 8.54966835
13.93739190 10.33416040 6.16172415
17.39101440 7.14982560 4.61977260
15.55691310 7.82092420 6.98382510
15.07606080 5.15979800 4.00176150
10.30434120 9.83980300 8.02162095
12.46997190 11.44665580 6.26248545
7.14795960 9.51069900 8.35861830
5.47948320 7.85168740 10.20948075
7.02768390 6.53687680 7.87029795
17.31849930 7.76934960 6.39642750
16.90327710 5.37062600 4.35436875
19.22254080 10.21645560 6.88491600
18.95742060 12.39600420 8.94627585
18.04496640 12.91481980 6.10513110
10.40476050 11.04447760 9.14880465
8.71942620 9.39587160 7.90019670
12.55711470 12.26258660 7.73846175
12.48877170 12.44837740 4.92387420
18.20536860 6.81154960 7.41116805
17.90907690 9.31651480 6.45514110
17.36214690 4.59851580 5.76844710
17.79440700 4.63483500 3.15560715
6.55969410 7.93703440 8.83081845
7.06460100 6.78245240 6.16569675
4.05260820 8.81733520 10.10237325
18.76070430 11.83808660 7.29150180
18.38150970 12.52377380 4.46437350
20.54238690 12.79598000 9.49701705
10.87028520 9.70020500 5.60322885
10.10395170 11.23980020 6.02099205
11.11748400 11.68890560 8.95296300
11.15568750 7.50043040 7.82362875
10.87619040 7.95979640 9.51751875
12.32724780 8.54002560 8.67459105
14.93068410 10.80048460 6.18950970
13.87380090 9.67527460 5.28516165
13.85044350 9.72003600 7.06482240
13.34029950 12.82343840 7.87113120
13.38536460 12.54333000 4.55101965
6.97667820 10.42564020 9.52813110
6.38456760 10.04425340 7.19275650
5.09359650 6.41833260 10.33189515
6.17110590 8.34030320 11.43706095
8.40578280 6.10441780 8.24443980
6.03333150 5.46979780 8.17619700
7.85683260 7.26586760 5.74845270
6.20975400 6.99957220 5.65774950
4.04804280 9.77022520 10.45694355
3.37333050 8.69913920 9.35453655
16.80033810 7.79008180 3.94031220
18.44528220 7.25507220 4.32059925
18.06386430 5.87705740 7.14582690
15.08181630 8.41552140 6.19968660
15.45781350 8.37734600 7.93857450
14.99601030 6.86947680 7.01742825
14.79697170 4.09716980 3.93273675
14.79672450 5.64149800 3.05104875
14.46380220 5.61525120 4.79451375
17.44390860 3.63155200 5.73586680
17.39740650 4.55137840 2.27558955
19.88802570 9.64527980 8.09390715
20.17688550 10.21262300 5.73500400
18.13236150 13.63592880 9.04114080
18.46728240 11.33726060 9.86577510
16.55057340 12.89933900 6.21749880
18.55390440 14.29362620 6.37340475
17.88784980 11.76387820 4.00778475
19.32479220 12.60244960 4.09716270
21.18443970 12.04727640 9.75848190
21.05307540 13.57665080 9.08322975
--------------------------------------------------------------------------------------------------------
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 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 4253 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1507738E+04 (-0.4354798E+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 = 15695.51425326
-Hartree energ DENC = -21212.47635723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13443473
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00265631
eigenvalues EBANDS = -1045.28676823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1507.73817102 eV
energy without entropy = 1507.73551472 energy(sigma->0) = 1507.73728559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1255831E+04 (-0.1178853E+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 = 15695.51425326
-Hartree energ DENC = -21212.47635723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13443473
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00239527
eigenvalues EBANDS = -2301.11710694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 251.90757128 eV
energy without entropy = 251.90517601 energy(sigma->0) = 251.90677285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6096411E+03 (-0.6048511E+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 = 15695.51425326
-Hartree energ DENC = -21212.47635723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13443473
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02006281
eigenvalues EBANDS = -2910.77585387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.73350812 eV
energy without entropy = -357.75357092 energy(sigma->0) = -357.74019572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7502764E+02 (-0.7468616E+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 = 15695.51425326
-Hartree energ DENC = -21212.47635723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13443473
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03022785
eigenvalues EBANDS = -2985.81366164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.76115084 eV
energy without entropy = -432.79137869 energy(sigma->0) = -432.77122679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1725949E+01 (-0.1722943E+01)
number of electron 184.0000138 magnetization
augmentation part 8.2737673 magnetization
Broyden mixing:
rms(total) = 0.42609E+01 rms(broyden)= 0.42584E+01
rms(prec ) = 0.44207E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -21212.47635723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.13443473
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03030545
eigenvalues EBANDS = -2987.53968865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.48710026 eV
energy without entropy = -434.51740571 energy(sigma->0) = -434.49720207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4586897E+02 (-0.1494188E+02)
number of electron 184.0000116 magnetization
augmentation part 6.3801755 magnetization
Broyden mixing:
rms(total) = 0.20829E+01 rms(broyden)= 0.20821E+01
rms(prec ) = 0.21207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -21637.22630667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.39224524
PAW double counting = 10126.68981012 -9981.17700217
entropy T*S EENTRO = 0.04182627
eigenvalues EBANDS = -2537.09466424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.61813259 eV
energy without entropy = -388.65995886 energy(sigma->0) = -388.63207468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3509180E+01 (-0.1226163E+01)
number of electron 184.0000114 magnetization
augmentation part 6.0931141 magnetization
Broyden mixing:
rms(total) = 0.10395E+01 rms(broyden)= 0.10392E+01
rms(prec ) = 0.10643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
1.2915 1.2915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -21776.72974429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.55845858
PAW double counting = 15031.84191078 -14887.03929158
entropy T*S EENTRO = 0.04305900
eigenvalues EBANDS = -2401.53930432
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.10895297 eV
energy without entropy = -385.15201196 energy(sigma->0) = -385.12330597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1414904E+01 (-0.2323528E+00)
number of electron 184.0000117 magnetization
augmentation part 6.1860730 magnetization
Broyden mixing:
rms(total) = 0.42595E+00 rms(broyden)= 0.42589E+00
rms(prec ) = 0.44414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
2.2762 1.0771 1.0771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -21847.88443171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.56939271
PAW double counting = 17280.04438724 -17135.46071037
entropy T*S EENTRO = 0.02464056
eigenvalues EBANDS = -2332.74328597
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.69404868 eV
energy without entropy = -383.71868924 energy(sigma->0) = -383.70226220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5479024E+00 (-0.7014451E-01)
number of electron 184.0000116 magnetization
augmentation part 6.1566754 magnetization
Broyden mixing:
rms(total) = 0.12044E+00 rms(broyden)= 0.12021E+00
rms(prec ) = 0.14100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3278
2.3024 1.0878 0.9606 0.9606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -21928.09283591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.71850420
PAW double counting = 18948.40367453 -18804.11822444
entropy T*S EENTRO = 0.03530349
eigenvalues EBANDS = -2255.84852704
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14614632 eV
energy without entropy = -383.18144980 energy(sigma->0) = -383.15791414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4093779E-01 (-0.5492386E-01)
number of electron 184.0000116 magnetization
augmentation part 6.1483781 magnetization
Broyden mixing:
rms(total) = 0.77078E-01 rms(broyden)= 0.76913E-01
rms(prec ) = 0.93001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
2.2483 1.3863 1.0336 1.0336 0.6173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -21944.09720332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17676432
PAW double counting = 19014.69159172 -18870.37466198
entropy T*S EENTRO = 0.02566360
eigenvalues EBANDS = -2240.28332173
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10520853 eV
energy without entropy = -383.13087213 energy(sigma->0) = -383.11376306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2529448E-01 (-0.3230080E-02)
number of electron 184.0000116 magnetization
augmentation part 6.1450214 magnetization
Broyden mixing:
rms(total) = 0.56860E-01 rms(broyden)= 0.56836E-01
rms(prec ) = 0.71474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3493
2.0940 2.0940 1.1201 1.1201 0.8338 0.8338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -21957.77375777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44910043
PAW double counting = 19006.32370125 -18861.95158381
entropy T*S EENTRO = 0.03126828
eigenvalues EBANDS = -2226.91460129
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07991405 eV
energy without entropy = -383.11118232 energy(sigma->0) = -383.09033681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.2113994E-01 (-0.9165779E-02)
number of electron 184.0000115 magnetization
augmentation part 6.1432244 magnetization
Broyden mixing:
rms(total) = 0.66291E-01 rms(broyden)= 0.66100E-01
rms(prec ) = 0.76406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2304
2.0802 2.0802 1.1945 1.1945 0.9925 0.7129 0.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -21979.53135953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86840524
PAW double counting = 18998.61009418 -18854.17277692
entropy T*S EENTRO = 0.03707870
eigenvalues EBANDS = -2205.62617464
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05877411 eV
energy without entropy = -383.09585281 energy(sigma->0) = -383.07113368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.7407695E-02 (-0.5478839E-02)
number of electron 184.0000116 magnetization
augmentation part 6.1416670 magnetization
Broyden mixing:
rms(total) = 0.33749E-01 rms(broyden)= 0.33562E-01
rms(prec ) = 0.44599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2379
2.4487 2.4487 1.1289 1.1289 0.9217 0.9217 0.4521 0.4521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -21983.73678184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94560946
PAW double counting = 19001.82201002 -18857.37805558
entropy T*S EENTRO = 0.04069228
eigenvalues EBANDS = -2201.50079962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05136642 eV
energy without entropy = -383.09205870 energy(sigma->0) = -383.06493051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1001019E-04 (-0.3154947E-02)
number of electron 184.0000116 magnetization
augmentation part 6.1411430 magnetization
Broyden mixing:
rms(total) = 0.43851E-01 rms(broyden)= 0.43772E-01
rms(prec ) = 0.51049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2824
2.6736 2.6736 0.9865 0.9865 1.1335 1.1335 1.0269 0.5981 0.3292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -21993.37003804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08504070
PAW double counting = 18982.27442783 -18837.80392981
entropy T*S EENTRO = 0.03871882
eigenvalues EBANDS = -2192.03155477
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05137643 eV
energy without entropy = -383.09009524 energy(sigma->0) = -383.06428270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2095061E-02 (-0.2010411E-02)
number of electron 184.0000116 magnetization
augmentation part 6.1408046 magnetization
Broyden mixing:
rms(total) = 0.14557E-01 rms(broyden)= 0.14429E-01
rms(prec ) = 0.21707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
3.1549 2.5498 1.2519 1.2519 1.0466 1.0466 0.9715 0.9715 0.5636 0.3361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -22003.56101867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21633511
PAW double counting = 18965.21001918 -18820.71975594
entropy T*S EENTRO = 0.03963102
eigenvalues EBANDS = -2181.99464103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05347149 eV
energy without entropy = -383.09310250 energy(sigma->0) = -383.06668182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1058564E-01 (-0.6562695E-03)
number of electron 184.0000116 magnetization
augmentation part 6.1391495 magnetization
Broyden mixing:
rms(total) = 0.13745E-01 rms(broyden)= 0.13709E-01
rms(prec ) = 0.17768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3378
3.5853 2.5282 1.3816 1.3816 1.0080 1.0080 1.0410 1.0410 0.8488 0.5559
0.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -22011.98277435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30594907
PAW double counting = 18954.64939254 -18810.15577563
entropy T*S EENTRO = 0.03977062
eigenvalues EBANDS = -2173.67657823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06405713 eV
energy without entropy = -383.10382775 energy(sigma->0) = -383.07731400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1003911E-01 (-0.3091790E-03)
number of electron 184.0000116 magnetization
augmentation part 6.1381895 magnetization
Broyden mixing:
rms(total) = 0.27086E-01 rms(broyden)= 0.26990E-01
rms(prec ) = 0.31017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
3.6223 2.5197 1.3428 1.3428 1.1020 1.1020 1.0178 1.0178 0.8682 0.5045
0.3328 0.4091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -22017.54231618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34214460
PAW double counting = 18945.13659059 -18800.63976489
entropy T*S EENTRO = 0.03849131
eigenvalues EBANDS = -2168.16520053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07409624 eV
energy without entropy = -383.11258755 energy(sigma->0) = -383.08692668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1903695E-02 (-0.7353988E-04)
number of electron 184.0000116 magnetization
augmentation part 6.1386604 magnetization
Broyden mixing:
rms(total) = 0.92816E-02 rms(broyden)= 0.91467E-02
rms(prec ) = 0.11770E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3058
3.9935 2.4505 1.7153 1.3207 1.3207 1.1359 1.1359 0.9411 0.8376 0.8376
0.5437 0.3353 0.4071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -22018.54547676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34498103
PAW double counting = 18945.19771247 -18800.69954368
entropy T*S EENTRO = 0.03978740
eigenvalues EBANDS = -2167.16941926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07599994 eV
energy without entropy = -383.11578734 energy(sigma->0) = -383.08926240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.9382088E-02 (-0.1257718E-03)
number of electron 184.0000116 magnetization
augmentation part 6.1385178 magnetization
Broyden mixing:
rms(total) = 0.53521E-02 rms(broyden)= 0.53494E-02
rms(prec ) = 0.72124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4184
5.2168 2.5108 2.3623 1.2917 1.2917 1.0857 1.0857 1.0268 1.0268 0.8534
0.8534 0.5440 0.3341 0.3743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -22022.83170299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37128650
PAW double counting = 18946.01696474 -18801.51860434
entropy T*S EENTRO = 0.03957469
eigenvalues EBANDS = -2162.91885949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08538202 eV
energy without entropy = -383.12495672 energy(sigma->0) = -383.09857359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7241307E-02 (-0.7328389E-04)
number of electron 184.0000116 magnetization
augmentation part 6.1384935 magnetization
Broyden mixing:
rms(total) = 0.54751E-02 rms(broyden)= 0.54563E-02
rms(prec ) = 0.64373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
5.9062 2.6151 2.4334 1.2676 1.2676 1.3288 1.1539 1.1539 0.8698 0.8698
1.0056 0.8956 0.5452 0.3340 0.3695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -22026.08348868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38204180
PAW double counting = 18943.38415353 -18798.88426842
entropy T*S EENTRO = 0.03997393
eigenvalues EBANDS = -2159.68699435
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09262333 eV
energy without entropy = -383.13259726 energy(sigma->0) = -383.10594797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.4756164E-02 (-0.3747060E-04)
number of electron 184.0000116 magnetization
augmentation part 6.1384385 magnetization
Broyden mixing:
rms(total) = 0.36973E-02 rms(broyden)= 0.36948E-02
rms(prec ) = 0.43523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5340
6.3855 2.9979 2.4511 1.6678 1.6678 1.1715 1.1715 1.0982 1.0982 1.0730
0.8587 0.8587 0.7945 0.5441 0.3340 0.3710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -22027.20236495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38001081
PAW double counting = 18943.22712561 -18798.72704884
entropy T*S EENTRO = 0.03992424
eigenvalues EBANDS = -2158.57098523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09737949 eV
energy without entropy = -383.13730374 energy(sigma->0) = -383.11068758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4937623E-02 (-0.2836173E-04)
number of electron 184.0000116 magnetization
augmentation part 6.1381660 magnetization
Broyden mixing:
rms(total) = 0.49788E-02 rms(broyden)= 0.49474E-02
rms(prec ) = 0.56689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5845
7.1599 3.4463 2.4198 1.8304 1.8304 1.1869 1.1869 1.1538 1.0550 1.0550
0.8891 0.8891 0.7925 0.7925 0.5431 0.3340 0.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -22027.83920895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37360807
PAW double counting = 18946.02724926 -18801.52772815
entropy T*S EENTRO = 0.03945725
eigenvalues EBANDS = -2157.93165346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10231712 eV
energy without entropy = -383.14177437 energy(sigma->0) = -383.11546953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1838562E-02 (-0.9593145E-05)
number of electron 184.0000116 magnetization
augmentation part 6.1382083 magnetization
Broyden mixing:
rms(total) = 0.34458E-02 rms(broyden)= 0.34455E-02
rms(prec ) = 0.39117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6039
7.6360 3.6745 2.2710 1.9314 1.4767 1.4767 1.1757 1.1757 1.0401 1.0401
0.9033 0.9033 1.0263 1.0263 0.8641 0.5439 0.3340 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -22028.12962761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37025026
PAW double counting = 18947.04906545 -18802.54911950
entropy T*S EENTRO = 0.03955775
eigenvalues EBANDS = -2157.64024089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10415568 eV
energy without entropy = -383.14371343 energy(sigma->0) = -383.11734160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1085797E-02 (-0.5075975E-05)
number of electron 184.0000116 magnetization
augmentation part 6.1383194 magnetization
Broyden mixing:
rms(total) = 0.93836E-03 rms(broyden)= 0.91104E-03
rms(prec ) = 0.10914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6795
8.0375 4.2936 2.4732 2.4732 1.5889 1.5889 1.2415 1.2415 0.9283 0.9283
1.0765 1.0765 0.9615 0.9615 0.8952 0.8952 0.5438 0.3340 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -22028.16914286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36677247
PAW double counting = 18946.98592560 -18802.48557604
entropy T*S EENTRO = 0.03973122
eigenvalues EBANDS = -2157.59891073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10524148 eV
energy without entropy = -383.14497270 energy(sigma->0) = -383.11848522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.8833124E-03 (-0.4946566E-05)
number of electron 184.0000116 magnetization
augmentation part 6.1383020 magnetization
Broyden mixing:
rms(total) = 0.10392E-02 rms(broyden)= 0.10307E-02
rms(prec ) = 0.11569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6865
8.1333 4.4633 2.5961 2.5961 1.7254 1.7254 1.1648 1.1648 1.0846 1.0846
1.0982 1.0982 1.0861 0.8829 0.8829 0.8475 0.8475 0.5438 0.3340 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -22028.21294244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36575877
PAW double counting = 18947.59441816 -18803.09391484
entropy T*S EENTRO = 0.03981224
eigenvalues EBANDS = -2157.55521554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10612479 eV
energy without entropy = -383.14593703 energy(sigma->0) = -383.11939553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2469006E-03 (-0.7158157E-06)
number of electron 184.0000116 magnetization
augmentation part 6.1382877 magnetization
Broyden mixing:
rms(total) = 0.69081E-03 rms(broyden)= 0.69018E-03
rms(prec ) = 0.77780E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7174
8.4482 4.9696 2.7657 2.5830 1.7814 1.7814 1.1948 1.1948 1.2281 1.2281
0.9062 0.9062 1.0183 1.0183 1.0474 0.9243 0.9243 0.8957 0.5438 0.3340
0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -22028.21397188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36527461
PAW double counting = 18947.15502875 -18802.65442588
entropy T*S EENTRO = 0.03979570
eigenvalues EBANDS = -2157.55403185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10637169 eV
energy without entropy = -383.14616739 energy(sigma->0) = -383.11963692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1735404E-03 (-0.7322255E-06)
number of electron 184.0000116 magnetization
augmentation part 6.1382793 magnetization
Broyden mixing:
rms(total) = 0.46706E-03 rms(broyden)= 0.46678E-03
rms(prec ) = 0.52969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7257
8.5029 5.0810 2.8892 2.4712 1.8892 1.8892 1.4412 1.4412 1.1885 1.1885
1.2010 0.9130 0.9130 1.0033 1.0033 1.0146 1.0146 0.8363 0.8363 0.5438
0.3340 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -22028.21318271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36513061
PAW double counting = 18947.14797789 -18802.64744832
entropy T*S EENTRO = 0.03978364
eigenvalues EBANDS = -2157.55476521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10654523 eV
energy without entropy = -383.14632887 energy(sigma->0) = -383.11980644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8076730E-04 (-0.2630547E-06)
number of electron 184.0000116 magnetization
augmentation part 6.1382625 magnetization
Broyden mixing:
rms(total) = 0.26054E-03 rms(broyden)= 0.26011E-03
rms(prec ) = 0.30008E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7632
8.6694 5.5440 3.0523 2.7930 1.9619 1.9619 1.4798 1.4798 1.1718 1.1718
1.2634 1.2634 1.0189 1.0189 0.9094 0.9094 0.9854 0.8897 0.8807 0.8807
0.5438 0.3340 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -22028.22000693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36546598
PAW double counting = 18947.05400185 -18802.55355209
entropy T*S EENTRO = 0.03976748
eigenvalues EBANDS = -2157.54826115
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10662600 eV
energy without entropy = -383.14639348 energy(sigma->0) = -383.11988183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5655905E-04 (-0.2699317E-06)
number of electron 184.0000116 magnetization
augmentation part 6.1382488 magnetization
Broyden mixing:
rms(total) = 0.17162E-03 rms(broyden)= 0.17000E-03
rms(prec ) = 0.18350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7622
8.7772 5.6787 3.3245 2.5262 2.2396 1.8088 1.8088 1.3574 1.3574 1.1802
1.1802 1.0394 1.0394 0.9029 0.9029 1.1902 1.1359 0.9470 0.9470 0.8499
0.8499 0.5438 0.3340 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -22028.21817311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36529058
PAW double counting = 18946.82920525 -18802.32879271
entropy T*S EENTRO = 0.03974528
eigenvalues EBANDS = -2157.54991670
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10668256 eV
energy without entropy = -383.14642783 energy(sigma->0) = -383.11993098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1130878E-04 (-0.7697631E-07)
number of electron 184.0000116 magnetization
augmentation part 6.1382494 magnetization
Broyden mixing:
rms(total) = 0.13373E-03 rms(broyden)= 0.13357E-03
rms(prec ) = 0.14776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8012
8.8394 5.9406 3.6115 2.6323 2.2738 2.2738 2.3458 1.3524 1.3524 1.1615
1.1615 1.1689 1.1689 1.0373 1.0373 0.9046 0.9046 0.9869 0.9869 0.8817
0.8793 0.8793 0.5438 0.3340 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -22028.21848215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36529891
PAW double counting = 18946.84657583 -18802.34614389
entropy T*S EENTRO = 0.03974155
eigenvalues EBANDS = -2157.54964298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10669387 eV
energy without entropy = -383.14643542 energy(sigma->0) = -383.11994105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1830927E-04 (-0.9083866E-07)
number of electron 184.0000116 magnetization
augmentation part 6.1382582 magnetization
Broyden mixing:
rms(total) = 0.14221E-03 rms(broyden)= 0.14212E-03
rms(prec ) = 0.15884E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7838
8.9803 6.1230 3.9715 2.5120 2.5120 2.0198 2.0198 1.3079 1.3079 1.1536
1.1536 1.2917 1.2917 0.9056 0.9056 1.0170 1.0170 1.1247 1.0008 1.0008
0.8574 0.8277 0.8277 0.5438 0.3340 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -22028.21546356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36523430
PAW double counting = 18946.85036068 -18802.34991086
entropy T*S EENTRO = 0.03973592
eigenvalues EBANDS = -2157.55262753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10671217 eV
energy without entropy = -383.14644810 energy(sigma->0) = -383.11995748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2730689E-05 (-0.2279114E-07)
number of electron 184.0000116 magnetization
augmentation part 6.1382582 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15695.51425326
-Hartree energ DENC = -22028.21512164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36525004
PAW double counting = 18946.85215412 -18802.35170149
entropy T*S EENTRO = 0.03973912
eigenvalues EBANDS = -2157.55299392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10671491 eV
energy without entropy = -383.14645402 energy(sigma->0) = -383.11996128
--------------------------------------------------------------------------------------------------------
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 -57.6557 2 -57.5593 3 -57.8092 4 -57.7354 5 -57.4677
6 -58.0640 7 -93.2035 8 -93.4379 9 -93.3112 10 -93.0256
11 -92.9782 12 -93.2319 13 -93.6227 14 -93.3383 15 -93.0521
16 -93.2263 17 -79.4883 18 -79.9367 19 -80.4266 20 -80.1449
21 -79.5492 22 -80.0150 23 -80.5394 24 -80.3057 25 -72.1928
26 -72.3696 27 -72.5162 28 -72.1948 29 -72.6938 30 -72.3996
31 -41.7493 32 -41.7116 33 -43.5318 34 -41.3699 35 -41.3160
36 -41.3958 37 -41.7507 38 -41.8282 39 -41.7273 40 -44.7331
41 -44.5018 42 -40.0647 43 -39.9713 44 -40.0315 45 -40.0244
46 -39.9342 47 -40.0110 48 -43.0782 49 -43.0930 50 -43.2056
51 -43.2208 52 -41.8777 53 -41.7928 54 -43.6332 55 -41.4783
56 -41.3167 57 -41.3992 58 -41.8436 59 -41.9005 60 -41.8330
61 -44.8433 62 -44.7425 63 -40.0926 64 -40.0426 65 -40.1303
66 -40.1109 67 -40.1917 68 -40.1933 69 -43.4291 70 -43.3956
71 -43.0924 72 -43.1043
E-fermi : -5.3644 XC(G=0): -1.0303 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0971 2.00000
2 -24.9029 2.00000
3 -24.5313 2.00000
4 -24.4225 2.00000
5 -24.3043 2.00000
6 -24.2261 2.00000
7 -23.7970 2.00000
8 -23.7005 2.00000
9 -20.8909 2.00000
10 -20.6978 2.00000
11 -20.5463 2.00000
12 -20.5126 2.00000
13 -19.8339 2.00000
14 -19.7509 2.00000
15 -17.4350 2.00000
16 -17.3134 2.00000
17 -16.9186 2.00000
18 -16.7440 2.00000
19 -16.4453 2.00000
20 -16.2814 2.00000
21 -13.7421 2.00000
22 -13.7231 2.00000
23 -13.4809 2.00000
24 -13.2259 2.00000
25 -13.0580 2.00000
26 -12.9887 2.00000
27 -12.5597 2.00000
28 -12.4007 2.00000
29 -12.3631 2.00000
30 -12.2682 2.00000
31 -11.8073 2.00000
32 -11.7883 2.00000
33 -11.7750 2.00000
34 -11.6210 2.00000
35 -11.5078 2.00000
36 -11.4857 2.00000
37 -10.7664 2.00000
38 -10.6708 2.00000
39 -10.3947 2.00000
40 -10.3212 2.00000
41 -10.1328 2.00000
42 -10.0637 2.00000
43 -9.9258 2.00000
44 -9.8873 2.00000
45 -9.8418 2.00000
46 -9.8307 2.00000
47 -9.7513 2.00000
48 -9.6624 2.00000
49 -9.5610 2.00000
50 -9.5503 2.00000
51 -9.4692 2.00000
52 -9.3773 2.00000
53 -9.2660 2.00000
54 -9.2158 2.00000
55 -9.1526 2.00000
56 -9.1093 2.00000
57 -8.8679 2.00000
58 -8.8330 2.00000
59 -8.7890 2.00000
60 -8.6822 2.00000
61 -8.6468 2.00000
62 -8.4739 2.00000
63 -8.3693 2.00000
64 -8.2710 2.00000
65 -8.2353 2.00000
66 -8.1792 2.00000
67 -8.0876 2.00000
68 -8.0175 2.00000
69 -7.8773 2.00000
70 -7.7763 2.00000
71 -7.7291 2.00000
72 -7.5839 2.00000
73 -7.5276 2.00000
74 -7.4470 2.00000
75 -7.3818 2.00000
76 -7.2749 2.00000
77 -7.2390 2.00000
78 -7.2231 2.00000
79 -7.1027 2.00000
80 -7.0435 2.00000
81 -6.8870 2.00000
82 -6.8187 2.00000
83 -6.7344 2.00000
84 -6.5161 2.00000
85 -6.3008 2.00000
86 -6.2808 2.00000
87 -6.0696 2.00001
88 -5.9046 2.00090
89 -5.8636 2.00236
90 -5.5914 2.06814
91 -5.5504 2.03247
92 -5.4979 1.89612
93 -0.9811 -0.00000
94 -0.7115 -0.00000
95 -0.6011 -0.00000
96 -0.4819 -0.00000
97 -0.3128 -0.00000
98 -0.2813 -0.00000
99 -0.1202 -0.00000
100 -0.0174 0.00000
101 0.0369 0.00000
102 0.1615 0.00000
103 0.1953 0.00000
104 0.2341 0.00000
105 0.2831 0.00000
106 0.3314 0.00000
107 0.3983 0.00000
108 0.4196 0.00000
109 0.4823 0.00000
110 0.5210 0.00000
111 0.5302 0.00000
112 0.5638 0.00000
113 0.6218 0.00000
114 0.6691 0.00000
115 0.7010 0.00000
116 0.7255 0.00000
117 0.7455 0.00000
118 0.7793 0.00000
119 0.8124 0.00000
120 0.8468 0.00000
121 0.8631 0.00000
122 0.8808 0.00000
123 0.9037 0.00000
124 0.9352 0.00000
125 0.9786 0.00000
126 1.0232 0.00000
127 1.0506 0.00000
128 1.0677 0.00000
129 1.0846 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
10.184 13.542 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.542 18.007 0.001 -0.005 -0.002 -0.002 0.015 0.006
0.000 0.001 -4.320 -0.002 0.003 8.454 0.004 -0.005
-0.003 -0.005 -0.002 -4.316 -0.001 0.004 8.445 0.002
-0.001 -0.002 0.003 -0.001 -4.316 -0.005 0.002 8.446
-0.001 -0.002 8.454 0.004 -0.005 -18.677 -0.008 0.009
0.011 0.015 0.004 8.445 0.002 -0.008 -18.661 -0.003
0.004 0.006 -0.005 0.002 8.446 0.009 -0.003 -18.662
total augmentation occupancy for first ion, spin component: 1
7.248 -3.070 0.029 -0.200 -0.124 0.004 -0.031 -0.019
-3.070 1.326 -0.023 0.162 0.089 -0.003 0.018 0.010
0.029 -0.023 1.588 -0.005 -0.001 0.137 0.004 -0.006
-0.200 0.162 -0.005 1.600 -0.005 0.004 0.128 0.001
-0.124 0.089 -0.001 -0.005 1.593 -0.006 0.001 0.128
0.004 -0.003 0.137 0.004 -0.006 0.012 0.001 -0.001
-0.031 0.018 0.004 0.128 0.001 0.001 0.011 0.000
-0.019 0.010 -0.006 0.001 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3023.09678 5825.68796 6846.71713 1273.10510 1088.08830 -1001.26117
Hartree 5077.50980 7864.15868 9086.53439 1043.18126 925.02046 -958.11699
E(xc) -724.16903 -723.74869 -724.30618 0.65159 0.41578 0.03941
Local -10078.49576-15655.60257-17938.29790 -2272.99323 -1998.54666 1972.37662
n-local -63.45836 -63.40448 -65.25712 1.18979 0.23930 0.86014
augment 9.83725 9.37552 11.69233 -2.23922 -0.57814 -0.56735
Kinetic 2733.78634 2721.93826 2757.64380 -46.26963 -14.79081 -12.80242
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.1302205 -8.8325675 -12.5108143 -3.3743419 -0.1517711 0.5282417
in kB -1.6253591 -1.5723710 -2.2271714 -0.6006994 -0.0270182 0.0940374
external PRESSURE = -1.8083005 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
-----------------------------------------------------------------------------------------------
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0.591E+02 0.694E+02 -.847E+02 -.560E+02 -.701E+02 0.847E+02 -.314E+01 0.835E+00 -.143E+00 0.225E-03 0.124E-03 0.707E-04
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-.266E+02 0.102E+03 -.196E+02 0.257E+02 -.110E+03 0.177E+02 0.101E+01 0.767E+01 0.200E+01 -.136E-04 -.294E-04 0.114E-05
0.307E+02 -.903E+01 0.359E+02 -.333E+02 0.120E+02 -.397E+02 0.241E+01 -.301E+01 0.392E+01 0.487E-04 0.405E-04 0.624E-06
0.899E+01 -.108E+02 -.745E+02 -.944E+01 0.131E+02 0.788E+02 0.442E+00 -.263E+01 -.452E+01 0.521E-04 0.404E-04 0.426E-04
0.421E+02 0.649E+02 -.215E+02 -.444E+02 -.694E+02 0.218E+02 0.275E+01 0.452E+01 -.173E+00 0.403E-04 0.117E-05 0.266E-04
0.364E+02 0.778E+02 0.169E+02 -.378E+02 -.830E+02 -.173E+02 0.142E+01 0.518E+01 0.335E+00 0.531E-04 0.816E-04 0.243E-04
0.352E+02 -.609E+01 0.694E+02 -.367E+02 0.842E+01 -.740E+02 0.143E+01 -.233E+01 0.460E+01 0.449E-04 0.116E-04 0.581E-04
0.565E+02 0.604E+01 -.217E+02 -.595E+02 -.382E+01 0.255E+02 0.304E+01 -.221E+01 -.387E+01 0.708E-04 0.515E-05 -.193E-04
-.228E+02 0.128E+03 -.133E+02 0.236E+02 -.136E+03 0.133E+02 -.788E+00 0.825E+01 0.817E-01 0.908E-05 0.461E-04 0.333E-04
0.153E+02 0.312E+02 0.111E+03 -.184E+02 -.320E+02 -.119E+03 0.319E+01 0.836E+00 0.763E+01 0.465E-04 0.280E-04 0.914E-04
-.586E+02 0.204E+02 -.401E+02 0.600E+02 -.217E+02 0.426E+02 -.138E+01 0.124E+01 -.249E+01 -.303E-04 0.167E-03 0.553E-05
-.710E+02 0.113E+01 0.336E+02 0.729E+02 -.115E+01 -.359E+02 -.197E+01 0.675E-02 0.235E+01 -.612E-04 0.958E-04 0.976E-04
0.112E+02 -.527E+02 -.264E+02 -.129E+02 0.553E+02 0.267E+02 0.169E+01 -.255E+01 -.263E+00 0.197E-03 -.137E-03 -.365E-04
0.278E+00 0.129E+02 -.526E+02 -.135E+01 -.152E+02 0.546E+02 0.104E+01 0.221E+01 -.195E+01 0.162E-03 0.135E-03 -.118E-03
0.254E+02 -.379E+02 0.165E+01 -.284E+02 0.379E+02 -.142E+01 0.298E+01 0.156E-02 -.231E+00 0.122E-03 -.295E-04 0.449E-04
-.229E+02 -.654E+02 0.791E+00 0.239E+02 0.683E+02 -.262E+00 -.102E+01 -.286E+01 -.535E+00 0.269E-04 -.131E-03 0.721E-04
0.184E+02 0.310E+02 0.672E+02 -.220E+02 -.364E+02 -.705E+02 0.358E+01 0.537E+01 0.332E+01 0.449E-04 0.587E-04 0.945E-04
-.900E+02 -.263E+02 0.539E+02 0.968E+02 0.269E+02 -.566E+02 -.671E+01 -.645E+00 0.268E+01 -.748E-04 -.137E-04 0.106E-03
-.791E+02 0.412E+02 -.376E+02 0.835E+02 -.463E+02 0.395E+02 -.445E+01 0.520E+01 -.194E+01 -.393E-03 0.363E-03 -.169E-03
-.678E+02 -.729E+02 0.139E+02 0.713E+02 0.783E+02 -.166E+02 -.354E+01 -.549E+01 0.279E+01 -.330E-03 -.425E-03 0.175E-03
-----------------------------------------------------------------------------------------------
-.399E+02 0.198E+02 0.922E+02 0.711E-13 0.853E-13 -.540E-12 0.399E+02 -.198E+02 -.922E+02 0.948E-02 0.396E-02 0.219E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86113 10.51113 6.35314 0.093317 0.158924 -0.044041
11.25614 8.32133 8.54967 -0.000012 0.000013 -0.006306
13.93739 10.33416 6.16172 -0.186592 0.053469 0.120940
17.39101 7.14983 4.61977 0.078632 -0.044283 0.077107
15.55691 7.82092 6.98383 -0.020092 0.131438 -0.136932
15.07606 5.15980 4.00176 -0.004516 -0.004333 0.004401
10.30434 9.83980 8.02162 0.010852 0.056978 -0.025567
12.46997 11.44666 6.26249 0.042263 0.070081 -0.022849
7.14796 9.51070 8.35862 0.025797 -0.000287 -0.003485
5.47948 7.85169 10.20948 -0.006236 0.018958 -0.006096
7.02768 6.53688 7.87030 -0.001838 0.004320 -0.002825
17.31850 7.76935 6.39643 -0.301856 -0.089501 0.279869
16.90328 5.37063 4.35437 0.028776 -0.002876 -0.022813
19.22254 10.21646 6.88492 0.086348 0.028080 0.025709
18.95742 12.39600 8.94628 0.131922 0.060785 0.021178
18.04497 12.91482 6.10513 -0.004750 0.013844 0.113658
10.40476 11.04448 9.14880 -0.005461 0.001024 0.026375
8.71943 9.39587 7.90020 -0.040540 -0.006576 0.013195
12.55711 12.26259 7.73846 -0.065192 0.154966 -0.290965
12.48877 12.44838 4.92387 0.031789 0.075987 0.200826
18.20537 6.81155 7.41117 0.289319 -0.077008 -0.242066
17.90908 9.31651 6.45514 -0.012343 -0.202359 0.048900
17.36215 4.59852 5.76845 -0.006921 -0.005118 0.005321
17.79441 4.63483 3.15561 0.008570 -0.024198 -0.024222
6.55969 7.93703 8.83082 -0.004286 0.004321 -0.005046
7.06460 6.78245 6.16570 -0.004103 0.000256 -0.000014
4.05261 8.81734 10.10237 0.005646 0.001442 -0.001328
18.76070 11.83809 7.29150 -0.062732 0.038524 -0.093545
18.38151 12.52377 4.46437 -0.019385 0.025997 0.006649
20.54239 12.79598 9.49702 0.041087 -0.007051 -0.034518
10.87029 9.70021 5.60323 0.020662 0.077521 0.000917
10.10395 11.23980 6.02099 -0.211246 -0.029071 -0.025312
11.11748 11.68891 8.95296 -0.007327 0.001096 0.010526
11.15569 7.50043 7.82363 0.001196 -0.003488 -0.005739
10.87619 7.95980 9.51752 -0.002125 0.009404 -0.005712
12.32725 8.54003 8.67459 0.011106 -0.002139 -0.003867
14.93068 10.80048 6.18951 -0.007445 0.142522 -0.041013
13.87380 9.67527 5.28516 -0.006133 0.001127 -0.028102
13.85044 9.72004 7.06482 0.108739 -0.155873 -0.021314
13.34030 12.82344 7.87113 -0.075059 0.006159 0.049447
13.38536 12.54333 4.55102 -0.237315 0.079617 -0.003102
6.97668 10.42564 9.52813 0.001413 -0.005379 -0.006919
6.38457 10.04425 7.19276 0.001276 -0.003410 -0.004030
5.09360 6.41833 10.33190 -0.000706 -0.012721 0.007259
6.17111 8.34030 11.43706 0.002420 0.002746 -0.001428
8.40578 6.10442 8.24444 -0.002073 -0.002056 -0.002482
6.03333 5.46980 8.17620 -0.001379 -0.004963 -0.000424
7.85683 7.26587 5.74845 -0.005471 -0.003659 0.002223
6.20975 6.99957 5.65775 0.004407 -0.001595 0.002298
4.04804 9.77023 10.45694 0.002115 -0.009065 -0.004172
3.37333 8.69914 9.35454 0.008886 -0.001908 0.008700
16.80034 7.79008 3.94031 0.024178 0.018359 0.115666
18.44528 7.25507 4.32060 0.110035 -0.033275 -0.136874
18.06386 5.87706 7.14583 0.156982 -0.084742 0.113716
15.08182 8.41552 6.19969 -0.228183 -0.004977 0.096615
15.45781 8.37735 7.93857 -0.009768 -0.302610 -0.251645
14.99601 6.86948 7.01743 0.378490 0.039981 0.178313
14.79697 4.09717 3.93274 0.010541 -0.000777 0.001016
14.79672 5.64150 3.05105 -0.003307 0.001781 0.003380
14.46380 5.61525 4.79451 0.002960 0.003121 0.002258
17.44391 3.63155 5.73587 0.005290 0.009059 0.004010
17.39741 4.55138 2.27559 -0.000420 -0.005638 -0.009511
19.88803 9.64528 8.09391 -0.014982 -0.011493 -0.007811
20.17689 10.21262 5.73500 -0.034402 -0.013048 0.011094
18.13236 13.63593 9.04114 -0.018296 0.021876 -0.006849
18.46728 11.33726 9.86578 -0.024447 -0.055225 0.047797
16.55057 12.89934 6.21750 0.015882 -0.003543 -0.001818
18.55390 14.29363 6.37340 -0.008127 -0.033205 -0.005972
17.88785 11.76388 4.00778 -0.065038 -0.072983 -0.052186
19.32479 12.60245 4.09716 0.094272 0.011962 -0.030681
21.18444 12.04728 9.75848 -0.066723 0.088603 -0.033796
21.05308 13.57665 9.08323 -0.058338 -0.093912 0.054013
-----------------------------------------------------------------------------------
total drift: 0.012114 -0.007858 0.009431
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1067149051 eV
energy without entropy= -383.1464540246 energy(sigma->0) = -383.11996128
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.676 1.521 0.018 2.214
4 0.672 1.493 0.013 2.178
5 0.673 1.510 0.017 2.201
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.335 1.960
8 0.674 0.964 0.317 1.955
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.980 0.235 1.895
12 0.669 0.962 0.336 1.967
13 0.672 0.959 0.319 1.950
14 0.674 0.966 0.272 1.912
15 0.678 0.982 0.238 1.898
16 0.679 0.978 0.239 1.895
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.244 2.943 0.010 4.197
20 1.248 2.932 0.011 4.191
21 1.247 2.943 0.011 4.201
22 1.236 2.968 0.005 4.209
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.212
28 0.974 2.198 0.006 3.178
29 0.963 2.240 0.014 3.217
30 0.963 2.232 0.014 3.209
31 0.159 0.002 0.000 0.161
32 0.159 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.163 0.002 0.000 0.165
39 0.163 0.002 0.000 0.165
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.162
54 0.149 0.006 0.000 0.155
55 0.165 0.002 0.000 0.167
56 0.160 0.002 0.000 0.162
57 0.160 0.002 0.000 0.162
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.153
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.166
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 33.12 55.77 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508450. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 312.964
User time (sec): 308.177
System time (sec): 4.787
Elapsed time (sec): 313.101
Maximum memory used (kb): 2891508.
Average memory used (kb): N/A
Minor page faults: 251821
Major page faults: 0
Voluntary context switches: 3625