iterations/neb0_image08_iter20_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 01:43:31
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 0.516 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 0.518 0.392 0.465- 55 1.09 57 1.10 56 1.12 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 0.418- 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 1.74
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 0.389 0.426- 21 1.65 22 1.66 5 1.86 4 1.88
13 0.563 0.268 0.290- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.641 0.511 0.459- 63 1.49 64 1.50 22 1.65 28 1.73
15 0.632 0.620 0.596- 66 1.48 65 1.49 30 1.72 28 1.76
16 0.602 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 0.329- 41 0.98 8 1.67
21 0.606 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 1.67
24 0.593 0.232 0.210- 62 0.97 13 1.67
25 0.219 0.397 0.589- 9 1.74 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 1.01 16 1.72
30 0.685 0.640 0.633- 72 1.02 71 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 0.585 0.597- 17 0.98
34 0.372 0.375 0.522- 2 1.10
35 0.362 0.398 0.634- 2 1.10
36 0.411 0.427 0.578- 2 1.10
37 0.498 0.540 0.413- 3 1.10
38 0.463 0.483 0.352- 3 1.10
39 0.462 0.485 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 0.274 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 0.389 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 0.502 0.422 0.414- 5 1.09
56 0.515 0.419 0.529- 5 1.12
57 0.500 0.344 0.467- 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 0.181 0.382- 23 0.97
62 0.580 0.227 0.152- 24 0.97
63 0.663 0.482 0.540- 14 1.49
64 0.673 0.511 0.382- 14 1.50
65 0.604 0.682 0.603- 15 1.49
66 0.616 0.567 0.658- 15 1.48
67 0.552 0.645 0.415- 16 1.50
68 0.619 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 1.01
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)
0.362029480 0.525546730 0.423562910
0.375160610 0.416186010 0.569976310
0.464631390 0.516376800 0.411049180
0.579690520 0.357418010 0.307980540
0.518376640 0.391651500 0.465070780
0.502580370 0.257875050 0.266780880
0.343426500 0.492086790 0.534759860
0.415880630 0.571832230 0.417689950
0.238207970 0.475657600 0.557251720
0.182601820 0.392698400 0.680615790
0.234211020 0.326971840 0.524688310
0.577058840 0.388630320 0.426219870
0.563476990 0.268409880 0.290332860
0.640797990 0.510698340 0.459007910
0.631952620 0.619678000 0.596476560
0.601554250 0.645630250 0.407032970
0.346779620 0.552344620 0.609893040
0.290629860 0.469943210 0.526661840
0.418638380 0.612998060 0.515883330
0.416444060 0.622017980 0.328517090
0.606412070 0.340686100 0.494115580
0.597062320 0.465876560 0.430320320
0.578780880 0.229800710 0.384573370
0.593186480 0.231614210 0.210401950
0.218614980 0.396980180 0.588716880
0.235441660 0.339255250 0.411053330
0.135042810 0.440989000 0.673477030
0.625409730 0.591801480 0.486044080
0.612765220 0.626112960 0.297518800
0.684763140 0.639655570 0.633077770
0.362270170 0.485054810 0.373541820
0.336908890 0.562139430 0.401426140
0.370540940 0.584564700 0.596847830
0.371812160 0.375144770 0.521565060
0.362492840 0.398105310 0.634499390
0.410859570 0.427122470 0.578302040
0.497768720 0.539750710 0.412629740
0.462732360 0.483349060 0.352263950
0.462213940 0.485206880 0.470892850
0.444656020 0.641259530 0.524710650
0.446231640 0.627222680 0.303330880
0.232507180 0.521404610 0.635215770
0.212770090 0.502331220 0.479518890
0.169736070 0.321034660 0.688773400
0.205653240 0.417121480 0.762466060
0.280148510 0.305339780 0.549630710
0.201068580 0.273610740 0.545071910
0.261853050 0.363412530 0.383222410
0.206947960 0.350094070 0.377175080
0.134887810 0.488629870 0.697128620
0.112397140 0.435077100 0.623623310
0.560044560 0.389364950 0.262597850
0.614836860 0.362650420 0.288197130
0.602080340 0.293887200 0.476268290
0.502292270 0.421647000 0.413866180
0.515176720 0.419175130 0.529445840
0.499675220 0.344189670 0.467348130
0.493268080 0.204736530 0.262179660
0.493275950 0.281959460 0.203406900
0.482167660 0.280653750 0.319625300
0.581495330 0.181462730 0.382398430
0.579960720 0.227449820 0.151728570
0.662986200 0.482154540 0.539598610
0.672631330 0.510525230 0.382326120
0.604460580 0.681689120 0.602791110
0.615625690 0.566758770 0.657762190
0.551742740 0.644842270 0.414524490
0.618515390 0.714565310 0.424930420
0.596325730 0.588079460 0.267234540
0.644190700 0.629996740 0.273163920
0.706200930 0.602219240 0.650581720
0.701813210 0.678718870 0.605523610
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)
0.36202948 0.52554673 0.42356291
0.37516061 0.41618601 0.56997631
0.46463139 0.51637680 0.41104918
0.57969052 0.35741801 0.30798054
0.51837664 0.39165150 0.46507078
0.50258037 0.25787505 0.26678088
0.34342650 0.49208679 0.53475986
0.41588063 0.57183223 0.41768995
0.23820797 0.47565760 0.55725172
0.18260182 0.39269840 0.68061579
0.23421102 0.32697184 0.52468831
0.57705884 0.38863032 0.42621987
0.56347699 0.26840988 0.29033286
0.64079799 0.51069834 0.45900791
0.63195262 0.61967800 0.59647656
0.60155425 0.64563025 0.40703297
0.34677962 0.55234462 0.60989304
0.29062986 0.46994321 0.52666184
0.41863838 0.61299806 0.51588333
0.41644406 0.62201798 0.32851709
0.60641207 0.34068610 0.49411558
0.59706232 0.46587656 0.43032032
0.57878088 0.22980071 0.38457337
0.59318648 0.23161421 0.21040195
0.21861498 0.39698018 0.58871688
0.23544166 0.33925525 0.41105333
0.13504281 0.44098900 0.67347703
0.62540973 0.59180148 0.48604408
0.61276522 0.62611296 0.29751880
0.68476314 0.63965557 0.63307777
0.36227017 0.48505481 0.37354182
0.33690889 0.56213943 0.40142614
0.37054094 0.58456470 0.59684783
0.37181216 0.37514477 0.52156506
0.36249284 0.39810531 0.63449939
0.41085957 0.42712247 0.57830204
0.49776872 0.53975071 0.41262974
0.46273236 0.48334906 0.35226395
0.46221394 0.48520688 0.47089285
0.44465602 0.64125953 0.52471065
0.44623164 0.62722268 0.30333088
0.23250718 0.52140461 0.63521577
0.21277009 0.50233122 0.47951889
0.16973607 0.32103466 0.68877340
0.20565324 0.41712148 0.76246606
0.28014851 0.30533978 0.54963071
0.20106858 0.27361074 0.54507191
0.26185305 0.36341253 0.38322241
0.20694796 0.35009407 0.37717508
0.13488781 0.48862987 0.69712862
0.11239714 0.43507710 0.62362331
0.56004456 0.38936495 0.26259785
0.61483686 0.36265042 0.28819713
0.60208034 0.29388720 0.47626829
0.50229227 0.42164700 0.41386618
0.51517672 0.41917513 0.52944584
0.49967522 0.34418967 0.46734813
0.49326808 0.20473653 0.26217966
0.49327595 0.28195946 0.20340690
0.48216766 0.28065375 0.31962530
0.58149533 0.18146273 0.38239843
0.57996072 0.22744982 0.15172857
0.66298620 0.48215454 0.53959861
0.67263133 0.51052523 0.38232612
0.60446058 0.68168912 0.60279111
0.61562569 0.56675877 0.65776219
0.55174274 0.64484227 0.41452449
0.61851539 0.71456531 0.42493042
0.59632573 0.58807946 0.26723454
0.64419070 0.62999674 0.27316392
0.70620093 0.60221924 0.65058172
0.70181321 0.67871887 0.60552361
position of ions in cartesian coordinates (Angst):
10.86088440 10.51093460 6.35344365
11.25481830 8.32372020 8.54964465
13.93894170 10.32753600 6.16573770
17.39071560 7.14836020 4.61970810
15.55129920 7.83303000 6.97606170
15.07741110 5.15750100 4.00171320
10.30279500 9.84173580 8.02139790
12.47641890 11.43664460 6.26534925
7.14623910 9.51315200 8.35877580
5.47805460 7.85396800 10.20923685
7.02633060 6.53943680 7.87032465
17.31176520 7.77260640 6.39329805
16.90430970 5.36819760 4.35499290
19.22393970 10.21396680 6.88511865
18.95857860 12.39356000 8.94714840
18.04662750 12.91260500 6.10549455
10.40338860 11.04689240 9.14839560
8.71889580 9.39886420 7.89992760
12.55915140 12.25996120 7.73824995
12.49332180 12.44035960 4.92775635
18.19236210 6.81372200 7.41173370
17.91186960 9.31753120 6.45480480
17.36342640 4.59601420 5.76860055
17.79559440 4.63228420 3.15602925
6.55844940 7.93960360 8.83075320
7.06324980 6.78510500 6.16579995
4.05128430 8.81978000 10.10215545
18.76229190 11.83602960 7.29066120
18.38295660 12.52225920 4.46278200
20.54289420 12.79311140 9.49616655
10.86810510 9.70109620 5.60312730
10.10726670 11.24278860 6.02139210
11.11622820 11.69129400 8.95271745
11.15436480 7.50289540 7.82347590
10.87478520 7.96210620 9.51749085
12.32578710 8.54244940 8.67453060
14.93306160 10.79501420 6.18944610
13.88197080 9.66698120 5.28395925
13.86641820 9.70413760 7.06339275
13.33968060 12.82519060 7.87065975
13.38694920 12.54445360 4.54996320
6.97521540 10.42809220 9.52823655
6.38310270 10.04662440 7.19278335
5.09208210 6.42069320 10.33160100
6.16959720 8.34242960 11.43699090
8.40445530 6.10679560 8.24446065
6.03205740 5.47221480 8.17607865
7.85559150 7.26825060 5.74833615
6.20843880 7.00188140 5.65762620
4.04663430 9.77259740 10.45692930
3.37191420 8.70154200 9.35434965
16.80133680 7.78729900 3.93896775
18.44510580 7.25300840 4.32295695
18.06241020 5.87774400 7.14402435
15.06876810 8.43294000 6.20799270
15.45530160 8.38350260 7.94168760
14.99025660 6.88379340 7.01022195
14.79804240 4.09473060 3.93269490
14.79827850 5.63918920 3.05110350
14.46502980 5.61307500 4.79437950
17.44485990 3.62925460 5.73597645
17.39882160 4.54899640 2.27592855
19.88958600 9.64309080 8.09397915
20.17893990 10.21050460 5.73489180
18.13381740 13.63378240 9.04186665
18.46877070 11.33517540 9.86643285
16.55228220 12.89684540 6.21786735
18.55546170 14.29130620 6.37395630
17.88977190 11.76158920 4.00851810
19.32572100 12.59993480 4.09745880
21.18602790 12.04438480 9.75872580
21.05439630 13.57437740 9.08285415
--------------------------------------------------------------------------------------------------------
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 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2387
Maximum index for augmentation-charges 4254 (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) : 0.1507930E+04 (-0.4354887E+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 = 15702.90579552
-Hartree energ DENC = -21219.67380664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15772308
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00281385
eigenvalues EBANDS = -1045.31210823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1507.93036977 eV
energy without entropy = 1507.92755591 energy(sigma->0) = 1507.92943182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1255828E+04 (-0.1178707E+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 = 15702.90579552
-Hartree energ DENC = -21219.67380664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15772308
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00398080
eigenvalues EBANDS = -2301.14169648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.10194846 eV
energy without entropy = 252.09796767 energy(sigma->0) = 252.10062153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6097671E+03 (-0.6050115E+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 = 15702.90579552
-Hartree energ DENC = -21219.67380664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15772308
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02029743
eigenvalues EBANDS = -2910.92512261
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.66516103 eV
energy without entropy = -357.68545846 energy(sigma->0) = -357.67192684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7509709E+02 (-0.7475405E+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 = 15702.90579552
-Hartree energ DENC = -21219.67380664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15772308
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03018662
eigenvalues EBANDS = -2986.03210098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.76225021 eV
energy without entropy = -432.79243683 energy(sigma->0) = -432.77231241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1727419E+01 (-0.1724395E+01)
number of electron 184.0000138 magnetization
augmentation part 8.2745967 magnetization
Broyden mixing:
rms(total) = 0.42619E+01 rms(broyden)= 0.42593E+01
rms(prec ) = 0.44216E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -21219.67380664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.15772308
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03025903
eigenvalues EBANDS = -2987.75959209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.48966891 eV
energy without entropy = -434.51992794 energy(sigma->0) = -434.49975525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4587681E+02 (-0.1494033E+02)
number of electron 184.0000117 magnetization
augmentation part 6.3808052 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= 1.1505
1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -21644.54136385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.41490872
PAW double counting = 10129.27459121 -9983.76509638
entropy T*S EENTRO = 0.04196969
eigenvalues EBANDS = -2537.18536965
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.61285914 eV
energy without entropy = -388.65482883 energy(sigma->0) = -388.62684904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3510677E+01 (-0.1227143E+01)
number of electron 184.0000116 magnetization
augmentation part 6.0939317 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2918
1.2918 1.2918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -21784.14750105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.58286878
PAW double counting = 15036.84186432 -14892.04400551
entropy T*S EENTRO = 0.04347066
eigenvalues EBANDS = -2401.52638000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.10218169 eV
energy without entropy = -385.14565235 energy(sigma->0) = -385.11667191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1414031E+01 (-0.2369890E+00)
number of electron 184.0000118 magnetization
augmentation part 6.1867582 magnetization
Broyden mixing:
rms(total) = 0.42600E+00 rms(broyden)= 0.42594E+00
rms(prec ) = 0.44417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4759
2.2741 1.0767 1.0767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -21855.36365637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.59616745
PAW double counting = 17289.20881065 -17144.63080488
entropy T*S EENTRO = 0.02374047
eigenvalues EBANDS = -2332.66990895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.68815050 eV
energy without entropy = -383.71189097 energy(sigma->0) = -383.69606399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5507335E+00 (-0.6670110E-01)
number of electron 184.0000117 magnetization
augmentation part 6.1575174 magnetization
Broyden mixing:
rms(total) = 0.11498E+00 rms(broyden)= 0.11477E+00
rms(prec ) = 0.13523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3396
2.3007 1.1194 0.9691 0.9691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -21935.38487711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.73539789
PAW double counting = 18956.48912959 -18812.20886329
entropy T*S EENTRO = 0.03573657
eigenvalues EBANDS = -2255.95144173
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13741695 eV
energy without entropy = -383.17315353 energy(sigma->0) = -383.14932915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3990189E-01 (-0.4855834E-01)
number of electron 184.0000118 magnetization
augmentation part 6.1485699 magnetization
Broyden mixing:
rms(total) = 0.76715E-01 rms(broyden)= 0.76572E-01
rms(prec ) = 0.92518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2687
2.2438 1.3962 1.0353 1.0353 0.6331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -21952.26794287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21799923
PAW double counting = 19025.89109768 -18881.57752751
entropy T*S EENTRO = 0.02678274
eigenvalues EBANDS = -2239.53542543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09751506 eV
energy without entropy = -383.12429780 energy(sigma->0) = -383.10644264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2489808E-01 (-0.3196191E-02)
number of electron 184.0000118 magnetization
augmentation part 6.1456167 magnetization
Broyden mixing:
rms(total) = 0.56124E-01 rms(broyden)= 0.56103E-01
rms(prec ) = 0.70679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3475
2.0702 2.0172 1.1391 1.1391 0.8599 0.8599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -21965.53991180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47667431
PAW double counting = 19014.57623787 -18870.20812061
entropy T*S EENTRO = 0.03263910
eigenvalues EBANDS = -2226.55763697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07261698 eV
energy without entropy = -383.10525608 energy(sigma->0) = -383.08349668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2333186E-01 (-0.6850323E-02)
number of electron 184.0000117 magnetization
augmentation part 6.1441613 magnetization
Broyden mixing:
rms(total) = 0.56029E-01 rms(broyden)= 0.55874E-01
rms(prec ) = 0.66645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2292
2.2073 1.7655 1.2379 1.2379 0.9909 0.7542 0.4109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -21986.79426135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89390655
PAW double counting = 19013.90889392 -18869.47996327
entropy T*S EENTRO = 0.03951509
eigenvalues EBANDS = -2205.76487716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04928512 eV
energy without entropy = -383.08880020 energy(sigma->0) = -383.06245681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.4202405E-02 (-0.5207106E-02)
number of electron 184.0000118 magnetization
augmentation part 6.1420620 magnetization
Broyden mixing:
rms(total) = 0.34338E-01 rms(broyden)= 0.34176E-01
rms(prec ) = 0.44748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2404
2.4749 2.4749 1.1257 1.1257 0.8872 0.8872 0.4737 0.4737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -21990.38056392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95420916
PAW double counting = 19014.85224197 -18870.41841403
entropy T*S EENTRO = 0.04016838
eigenvalues EBANDS = -2202.24022539
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04508271 eV
energy without entropy = -383.08525110 energy(sigma->0) = -383.05847217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) : 0.1478556E-03 (-0.4007264E-02)
number of electron 184.0000117 magnetization
augmentation part 6.1420236 magnetization
Broyden mixing:
rms(total) = 0.46889E-01 rms(broyden)= 0.46780E-01
rms(prec ) = 0.53962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
2.6365 2.6365 0.8627 0.8627 1.1311 1.1311 1.0156 0.6252 0.3081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -22001.28685439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11511743
PAW double counting = 18992.24257411 -18847.77496467
entropy T*S EENTRO = 0.03851801
eigenvalues EBANDS = -2191.52682645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04493486 eV
energy without entropy = -383.08345287 energy(sigma->0) = -383.05777419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1417983E-02 (-0.3166561E-02)
number of electron 184.0000118 magnetization
augmentation part 6.1420925 magnetization
Broyden mixing:
rms(total) = 0.25425E-01 rms(broyden)= 0.25310E-01
rms(prec ) = 0.32653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
3.0428 2.5356 1.1405 1.1405 1.0788 1.0135 0.9553 0.9553 0.4729 0.3440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -22009.02892225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21796906
PAW double counting = 18979.42760450 -18834.94398209
entropy T*S EENTRO = 0.04077618
eigenvalues EBANDS = -2183.90729935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04635284 eV
energy without entropy = -383.08712902 energy(sigma->0) = -383.05994490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8116930E-02 (-0.9026146E-03)
number of electron 184.0000118 magnetization
augmentation part 6.1401802 magnetization
Broyden mixing:
rms(total) = 0.13672E-01 rms(broyden)= 0.13620E-01
rms(prec ) = 0.18538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2946
3.4765 2.5370 1.3859 1.3859 1.0580 1.0580 0.8200 0.8200 0.8759 0.4859
0.3380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -22017.49184838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31515715
PAW double counting = 18970.26084825 -18825.77356330
entropy T*S EENTRO = 0.03970421
eigenvalues EBANDS = -2175.55226881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05446977 eV
energy without entropy = -383.09417398 energy(sigma->0) = -383.06770451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8949087E-02 (-0.4360737E-03)
number of electron 184.0000118 magnetization
augmentation part 6.1389407 magnetization
Broyden mixing:
rms(total) = 0.14360E-01 rms(broyden)= 0.14304E-01
rms(prec ) = 0.17229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
3.5177 2.5205 1.3586 1.3586 0.9226 0.9226 0.9583 0.9583 0.9346 0.9346
0.5169 0.3360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -22023.33163482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35964255
PAW double counting = 18959.13383971 -18814.64293420
entropy T*S EENTRO = 0.03936307
eigenvalues EBANDS = -2169.76919629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06341886 eV
energy without entropy = -383.10278193 energy(sigma->0) = -383.07653988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8463516E-02 (-0.1229638E-03)
number of electron 184.0000118 magnetization
augmentation part 6.1398464 magnetization
Broyden mixing:
rms(total) = 0.94149E-02 rms(broyden)= 0.94019E-02
rms(prec ) = 0.12021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
4.3467 2.4655 1.7119 1.5060 1.5060 1.0722 1.0722 0.9711 0.9711 0.8120
0.8120 0.5070 0.3365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -22026.08289179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36078694
PAW double counting = 18957.45944005 -18812.96642148
entropy T*S EENTRO = 0.03989539
eigenvalues EBANDS = -2167.03019260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07188237 eV
energy without entropy = -383.11177776 energy(sigma->0) = -383.08518084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1050578E-01 (-0.1764325E-03)
number of electron 184.0000118 magnetization
augmentation part 6.1394258 magnetization
Broyden mixing:
rms(total) = 0.72963E-02 rms(broyden)= 0.72836E-02
rms(prec ) = 0.85187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4405
5.2144 2.5309 1.9847 1.9847 1.1395 1.1036 1.1036 0.9412 0.9412 0.8615
0.7588 0.7588 0.5085 0.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -22031.87620597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39749598
PAW double counting = 18954.17573908 -18809.68167493
entropy T*S EENTRO = 0.03948698
eigenvalues EBANDS = -2161.28473042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08238815 eV
energy without entropy = -383.12187514 energy(sigma->0) = -383.09555048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4499193E-02 (-0.5119867E-04)
number of electron 184.0000118 magnetization
augmentation part 6.1394435 magnetization
Broyden mixing:
rms(total) = 0.95626E-02 rms(broyden)= 0.95325E-02
rms(prec ) = 0.10690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
5.6328 2.5512 2.3204 1.4049 1.1033 1.1033 1.1697 1.1697 0.8456 0.8456
0.9213 0.7436 0.7436 0.5146 0.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -22033.53280682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40100563
PAW double counting = 18952.79233934 -18808.29785330
entropy T*S EENTRO = 0.04027185
eigenvalues EBANDS = -2159.63734516
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08688735 eV
energy without entropy = -383.12715919 energy(sigma->0) = -383.10031130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.2280925E-02 (-0.2934154E-04)
number of electron 184.0000118 magnetization
augmentation part 6.1390400 magnetization
Broyden mixing:
rms(total) = 0.47139E-02 rms(broyden)= 0.46599E-02
rms(prec ) = 0.55048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5104
6.1002 2.6366 2.6366 1.7674 1.7674 1.1075 1.1075 1.0956 1.0956 0.9994
0.8094 0.8094 0.6902 0.6902 0.5171 0.3364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -22034.34143046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40364126
PAW double counting = 18952.47515769 -18807.98065116
entropy T*S EENTRO = 0.03951230
eigenvalues EBANDS = -2158.83289901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08916827 eV
energy without entropy = -383.12868058 energy(sigma->0) = -383.10233904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5775232E-02 (-0.4585160E-04)
number of electron 184.0000118 magnetization
augmentation part 6.1387564 magnetization
Broyden mixing:
rms(total) = 0.27878E-02 rms(broyden)= 0.27859E-02
rms(prec ) = 0.31601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5295
6.7645 3.1071 2.4415 1.8313 1.8313 1.0760 1.0760 0.8287 0.8287 1.0759
1.0253 1.0253 0.8070 0.8070 0.3364 0.5175 0.6211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -22035.25415613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40157397
PAW double counting = 18956.84763967 -18812.35318219
entropy T*S EENTRO = 0.03964114
eigenvalues EBANDS = -2157.92396109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09494351 eV
energy without entropy = -383.13458465 energy(sigma->0) = -383.10815722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1339837E-02 (-0.5403605E-05)
number of electron 184.0000118 magnetization
augmentation part 6.1387491 magnetization
Broyden mixing:
rms(total) = 0.18327E-02 rms(broyden)= 0.18297E-02
rms(prec ) = 0.21004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5413
7.0079 3.2097 2.4012 1.8875 1.8875 1.2153 1.2153 0.8296 0.8296 1.0922
1.0496 1.0496 0.9119 0.9119 0.3364 0.5173 0.7328 0.6587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -22035.53064777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39848762
PAW double counting = 18956.89916363 -18812.40461076
entropy T*S EENTRO = 0.03972601
eigenvalues EBANDS = -2157.64590318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09628334 eV
energy without entropy = -383.13600935 energy(sigma->0) = -383.10952535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1504199E-02 (-0.9116050E-05)
number of electron 184.0000118 magnetization
augmentation part 6.1390241 magnetization
Broyden mixing:
rms(total) = 0.14586E-02 rms(broyden)= 0.14565E-02
rms(prec ) = 0.17344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5900
7.7286 3.7932 2.3784 1.6683 1.6509 1.6509 1.2591 1.2591 1.1196 1.1196
0.8203 0.8203 0.9632 0.9632 0.3364 0.5170 0.7495 0.7495 0.6625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -22035.57983704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39305317
PAW double counting = 18956.90377859 -18812.40872770
entropy T*S EENTRO = 0.03965883
eigenvalues EBANDS = -2157.59321450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09778754 eV
energy without entropy = -383.13744637 energy(sigma->0) = -383.11100715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1251621E-02 (-0.5154514E-05)
number of electron 184.0000118 magnetization
augmentation part 6.1389708 magnetization
Broyden mixing:
rms(total) = 0.10304E-02 rms(broyden)= 0.10233E-02
rms(prec ) = 0.11695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5915
7.9236 3.8647 2.3982 2.3982 1.5571 1.5571 1.2460 1.2460 1.1064 1.1064
0.8184 0.8184 0.8844 0.8844 0.8938 0.8938 0.3364 0.5168 0.6900 0.6900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -22035.69588975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39080815
PAW double counting = 18958.10080565 -18813.60554979
entropy T*S EENTRO = 0.03976878
eigenvalues EBANDS = -2157.47648333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09903916 eV
energy without entropy = -383.13880795 energy(sigma->0) = -383.11229542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.2870451E-03 (-0.7733063E-06)
number of electron 184.0000118 magnetization
augmentation part 6.1389699 magnetization
Broyden mixing:
rms(total) = 0.67748E-03 rms(broyden)= 0.67741E-03
rms(prec ) = 0.79252E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6558
8.1798 4.5484 2.5331 2.5331 1.8411 1.8411 1.2135 1.2135 1.1282 1.0751
1.0751 0.8172 0.8172 0.9261 0.9261 0.3364 0.9810 0.8974 0.5168 0.6860
0.6860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -22035.69986460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38945658
PAW double counting = 18957.46561517 -18812.97009002
entropy T*S EENTRO = 0.03974528
eigenvalues EBANDS = -2157.47168973
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09932621 eV
energy without entropy = -383.13907148 energy(sigma->0) = -383.11257463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4997410E-03 (-0.2856976E-05)
number of electron 184.0000118 magnetization
augmentation part 6.1389275 magnetization
Broyden mixing:
rms(total) = 0.30884E-03 rms(broyden)= 0.30679E-03
rms(prec ) = 0.37389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6692
8.4125 5.0099 2.6228 2.5715 1.8257 1.8257 1.2288 1.2288 1.3522 1.0846
1.0846 0.8171 0.8171 0.9410 0.9410 0.9354 0.9354 0.3364 0.8517 0.5168
0.6920 0.6920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -22035.70056376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38879626
PAW double counting = 18957.57715152 -18813.08180699
entropy T*S EENTRO = 0.03973174
eigenvalues EBANDS = -2157.47063583
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09982595 eV
energy without entropy = -383.13955769 energy(sigma->0) = -383.11306986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1181297E-03 (-0.4000625E-06)
number of electron 184.0000118 magnetization
augmentation part 6.1389104 magnetization
Broyden mixing:
rms(total) = 0.21124E-03 rms(broyden)= 0.20981E-03
rms(prec ) = 0.25701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6677
8.4837 5.0967 2.6240 2.6240 1.9143 1.9143 1.2423 1.2423 1.3146 1.2088
1.2088 1.0640 1.0640 0.8190 0.8190 0.9119 0.9119 0.3364 0.8299 0.8299
0.5168 0.6909 0.6909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -22035.70704559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38892459
PAW double counting = 18957.58236579 -18813.08708600
entropy T*S EENTRO = 0.03974511
eigenvalues EBANDS = -2157.46434909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09994408 eV
energy without entropy = -383.13968919 energy(sigma->0) = -383.11319245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8055894E-04 (-0.2997506E-06)
number of electron 184.0000118 magnetization
augmentation part 6.1389120 magnetization
Broyden mixing:
rms(total) = 0.37290E-03 rms(broyden)= 0.37221E-03
rms(prec ) = 0.42074E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6899
8.6772 5.4766 2.9922 2.5043 1.8555 1.6918 1.6918 1.2000 1.2000 1.3999
1.1428 1.1428 0.8176 0.8176 0.9350 0.9350 1.0556 0.9689 0.9689 0.3364
0.8550 0.5168 0.6877 0.6877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -22035.70879390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38896491
PAW double counting = 18957.39913114 -18812.90386489
entropy T*S EENTRO = 0.03975827
eigenvalues EBANDS = -2157.46272127
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10002464 eV
energy without entropy = -383.13978290 energy(sigma->0) = -383.11327739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.5221958E-04 (-0.1605681E-06)
number of electron 184.0000118 magnetization
augmentation part 6.1389101 magnetization
Broyden mixing:
rms(total) = 0.15087E-03 rms(broyden)= 0.14897E-03
rms(prec ) = 0.17005E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7125
8.7727 5.7163 3.2932 2.4371 2.4371 1.7181 1.7181 1.2376 1.2376 1.2424
1.2424 1.2881 0.8180 0.8180 0.3364 0.9117 0.9117 0.9813 0.9813 0.9671
0.9671 0.8931 0.5168 0.6842 0.6842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -22035.70981782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38895343
PAW double counting = 18957.17646562 -18812.68122057
entropy T*S EENTRO = 0.03973446
eigenvalues EBANDS = -2157.46169310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10007686 eV
energy without entropy = -383.13981132 energy(sigma->0) = -383.11332168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2757911E-04 (-0.1649298E-06)
number of electron 184.0000118 magnetization
augmentation part 6.1388944 magnetization
Broyden mixing:
rms(total) = 0.20069E-03 rms(broyden)= 0.20020E-03
rms(prec ) = 0.22400E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7185
8.8072 5.9448 3.6376 2.5679 2.3338 1.7916 1.7916 1.2000 1.2000 1.4237
1.1621 1.1621 1.1229 1.1229 0.8179 0.8179 0.9081 0.9081 0.3364 1.0084
1.0084 0.5168 0.8608 0.8608 0.6842 0.6842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -22035.71014417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38898296
PAW double counting = 18957.08727452 -18812.59204785
entropy T*S EENTRO = 0.03972517
eigenvalues EBANDS = -2157.46139618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10010444 eV
energy without entropy = -383.13982960 energy(sigma->0) = -383.11334616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1334882E-04 (-0.5888101E-07)
number of electron 184.0000118 magnetization
augmentation part 6.1388964 magnetization
Broyden mixing:
rms(total) = 0.96452E-04 rms(broyden)= 0.95688E-04
rms(prec ) = 0.10199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7503
8.9413 6.2582 4.2170 2.5277 2.5277 1.8189 1.8189 1.1806 1.1806 1.4113
1.4113 1.2119 1.2119 0.3364 0.8179 0.8179 0.9160 0.9160 0.9889 0.9889
1.0152 1.0152 0.9560 0.8831 0.5168 0.6864 0.6864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -22035.71015913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38901849
PAW double counting = 18957.10804877 -18812.61279710
entropy T*S EENTRO = 0.03973300
eigenvalues EBANDS = -2157.46146293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10011778 eV
energy without entropy = -383.13985078 energy(sigma->0) = -383.11336212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.7125480E-05 (-0.3595603E-07)
number of electron 184.0000118 magnetization
augmentation part 6.1388964 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15702.90579552
-Hartree energ DENC = -22035.70968087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38904554
PAW double counting = 18957.15541736 -18812.66015974
entropy T*S EENTRO = 0.03973177
eigenvalues EBANDS = -2157.46198008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10012491 eV
energy without entropy = -383.13985668 energy(sigma->0) = -383.11336883
--------------------------------------------------------------------------------------------------------
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 -57.6444 2 -57.5539 3 -57.8264 4 -57.7415 5 -57.4711
6 -58.0681 7 -93.1920 8 -93.4307 9 -93.3122 10 -93.0254
11 -92.9777 12 -93.2366 13 -93.6293 14 -93.3285 15 -93.0519
16 -93.2204 17 -79.4797 18 -79.9321 19 -80.4128 20 -80.1328
21 -79.5524 22 -80.0153 23 -80.5462 24 -80.3093 25 -72.1930
26 -72.3690 27 -72.5154 28 -72.1870 29 -72.6827 30 -72.4047
31 -41.7440 32 -41.7031 33 -43.5227 34 -41.3662 35 -41.3109
36 -41.3941 37 -41.7588 38 -41.8130 39 -41.7459 40 -44.7166
41 -44.4894 42 -40.0652 43 -39.9718 44 -40.0319 45 -40.0231
46 -39.9329 47 -40.0104 48 -43.0769 49 -43.0925 50 -43.2050
51 -43.2197 52 -41.8897 53 -41.8044 54 -43.6295 55 -41.5323
56 -41.2844 57 -41.4204 58 -41.8458 59 -41.9058 60 -41.8372
61 -44.8522 62 -44.7461 63 -40.0894 64 -40.0295 65 -40.1292
66 -40.1161 67 -40.1867 68 -40.1886 69 -43.4267 70 -43.3982
71 -43.0871 72 -43.1020
E-fermi : -5.3640 XC(G=0): -1.0302 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1037 2.00000
2 -24.8864 2.00000
3 -24.5355 2.00000
4 -24.4045 2.00000
5 -24.3067 2.00000
6 -24.2192 2.00000
7 -23.7974 2.00000
8 -23.6920 2.00000
9 -20.8847 2.00000
10 -20.6974 2.00000
11 -20.5458 2.00000
12 -20.5117 2.00000
13 -19.8265 2.00000
14 -19.7517 2.00000
15 -17.4542 2.00000
16 -17.3207 2.00000
17 -16.9273 2.00000
18 -16.7490 2.00000
19 -16.4471 2.00000
20 -16.2823 2.00000
21 -13.7486 2.00000
22 -13.7201 2.00000
23 -13.4853 2.00000
24 -13.2223 2.00000
25 -13.0529 2.00000
26 -12.9884 2.00000
27 -12.5652 2.00000
28 -12.4053 2.00000
29 -12.3601 2.00000
30 -12.2656 2.00000
31 -11.8076 2.00000
32 -11.7901 2.00000
33 -11.7713 2.00000
34 -11.6198 2.00000
35 -11.5058 2.00000
36 -11.4850 2.00000
37 -10.7635 2.00000
38 -10.6692 2.00000
39 -10.4004 2.00000
40 -10.3328 2.00000
41 -10.1355 2.00000
42 -10.0627 2.00000
43 -9.9272 2.00000
44 -9.8832 2.00000
45 -9.8428 2.00000
46 -9.8294 2.00000
47 -9.7516 2.00000
48 -9.6655 2.00000
49 -9.5618 2.00000
50 -9.5492 2.00000
51 -9.4664 2.00000
52 -9.3760 2.00000
53 -9.2622 2.00000
54 -9.2134 2.00000
55 -9.1483 2.00000
56 -9.1144 2.00000
57 -8.8721 2.00000
58 -8.8301 2.00000
59 -8.7821 2.00000
60 -8.6815 2.00000
61 -8.6447 2.00000
62 -8.4677 2.00000
63 -8.3681 2.00000
64 -8.2683 2.00000
65 -8.2369 2.00000
66 -8.1735 2.00000
67 -8.0874 2.00000
68 -8.0076 2.00000
69 -7.8826 2.00000
70 -7.7742 2.00000
71 -7.7241 2.00000
72 -7.5818 2.00000
73 -7.5285 2.00000
74 -7.4498 2.00000
75 -7.3836 2.00000
76 -7.2738 2.00000
77 -7.2368 2.00000
78 -7.2168 2.00000
79 -7.0880 2.00000
80 -7.0407 2.00000
81 -6.8904 2.00000
82 -6.8234 2.00000
83 -6.7385 2.00000
84 -6.5268 2.00000
85 -6.2956 2.00000
86 -6.2799 2.00000
87 -6.0631 2.00001
88 -5.9213 2.00059
89 -5.8558 2.00278
90 -5.5906 2.06797
91 -5.5498 2.03215
92 -5.4977 1.89650
93 -0.9813 -0.00000
94 -0.7102 -0.00000
95 -0.5986 -0.00000
96 -0.4813 -0.00000
97 -0.3128 -0.00000
98 -0.2815 -0.00000
99 -0.1230 -0.00000
100 -0.0202 0.00000
101 0.0380 0.00000
102 0.1615 0.00000
103 0.1976 0.00000
104 0.2339 0.00000
105 0.2845 0.00000
106 0.3335 0.00000
107 0.3984 0.00000
108 0.4196 0.00000
109 0.4824 0.00000
110 0.5207 0.00000
111 0.5299 0.00000
112 0.5648 0.00000
113 0.6216 0.00000
114 0.6680 0.00000
115 0.7010 0.00000
116 0.7255 0.00000
117 0.7454 0.00000
118 0.7773 0.00000
119 0.8130 0.00000
120 0.8466 0.00000
121 0.8635 0.00000
122 0.8805 0.00000
123 0.9034 0.00000
124 0.9356 0.00000
125 0.9770 0.00000
126 1.0228 0.00000
127 1.0510 0.00000
128 1.0667 0.00000
129 1.0859 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
10.183 13.542 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.542 18.006 0.001 -0.005 -0.002 -0.002 0.015 0.006
0.000 0.001 -4.319 -0.002 0.003 8.452 0.004 -0.005
-0.003 -0.005 -0.002 -4.315 -0.001 0.004 8.444 0.002
-0.001 -0.002 0.003 -0.001 -4.315 -0.005 0.002 8.444
-0.001 -0.002 8.452 0.004 -0.005 -18.675 -0.008 0.009
0.011 0.015 0.004 8.444 0.002 -0.008 -18.659 -0.003
0.004 0.006 -0.005 0.002 8.444 0.009 -0.003 -18.660
total augmentation occupancy for first ion, spin component: 1
7.253 -3.072 0.028 -0.200 -0.124 0.004 -0.031 -0.019
-3.072 1.328 -0.022 0.162 0.089 -0.003 0.018 0.010
0.028 -0.022 1.589 -0.005 -0.002 0.137 0.004 -0.006
-0.200 0.162 -0.005 1.601 -0.005 0.004 0.128 0.001
-0.124 0.089 -0.002 -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 3034.07919 5824.83746 6843.97679 1268.20381 1090.22610 -1004.26277
Hartree 5087.03358 7862.47730 9086.18512 1040.39294 927.47992 -960.93091
E(xc) -724.20353 -723.76273 -724.32998 0.64414 0.41582 0.03559
Local -10099.10614-15652.77188-17935.48599 -2265.51374 -2003.41636 1978.16559
n-local -63.25899 -63.41400 -65.34308 1.09030 0.27211 0.89670
augment 9.84790 9.36420 11.70556 -2.22795 -0.57784 -0.55953
Kinetic 2734.03450 2721.77868 2757.90521 -46.01201 -14.83016 -12.69905
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.8107356 -8.7282201 -12.6236153 -3.4225124 -0.4304047 0.6456128
in kB -1.5684845 -1.5537952 -2.2472522 -0.6092746 -0.0766205 0.1149318
external PRESSURE = -1.7898440 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
-----------------------------------------------------------------------------------------------
0.997E+02 -.163E+02 0.115E+03 -.983E+02 0.158E+02 -.111E+03 -.129E+01 0.562E+00 -.361E+01 -.511E-04 -.585E-04 0.658E-04
-.176E+02 0.130E+03 -.830E+02 0.159E+02 -.128E+03 0.823E+02 0.171E+01 -.245E+01 0.780E+00 -.905E-04 0.330E-04 0.236E-04
-.291E+02 -.838E+01 0.528E+02 0.272E+02 0.106E+02 -.528E+02 0.190E+01 -.232E+01 -.740E-02 -.896E-04 -.179E-04 0.187E-04
-.747E+02 -.571E+01 0.129E+03 0.735E+02 0.417E+01 -.126E+03 0.130E+01 0.148E+01 -.309E+01 -.895E-04 0.114E-04 0.108E-03
0.583E+02 0.693E+02 -.839E+02 -.552E+02 -.700E+02 0.839E+02 -.312E+01 0.786E+00 0.128E+00 -.210E-04 0.597E-05 0.291E-04
0.113E+03 0.977E+02 0.792E+02 -.110E+03 -.974E+02 -.784E+02 -.292E+01 -.222E+00 -.824E+00 -.192E-04 0.896E-04 0.969E-04
0.193E+02 0.229E+02 -.538E+01 -.159E+02 -.229E+02 0.542E+01 -.345E+01 0.140E+00 -.463E-01 -.101E-04 -.722E-04 -.249E-04
0.319E+02 -.458E+02 0.603E+02 -.297E+02 0.413E+02 -.614E+02 -.230E+01 0.472E+01 0.109E+01 -.623E-04 -.532E-04 -.152E-06
0.180E+03 -.126E+03 -.131E+02 -.182E+03 0.128E+03 0.137E+02 0.242E+01 -.202E+01 -.645E+00 0.767E-04 -.197E-03 -.990E-04
0.957E+02 0.766E+02 -.135E+03 -.961E+02 -.775E+02 0.137E+03 0.389E+00 0.921E+00 -.222E+01 0.309E-03 -.818E-04 -.117E-03
0.669E+02 0.185E+03 -.169E+02 -.663E+02 -.187E+03 0.162E+02 -.540E+00 0.237E+01 0.685E+00 0.608E-04 0.161E-03 -.522E-03
-.281E+02 0.405E+02 0.721E+01 0.248E+02 -.438E+02 -.659E+01 0.306E+01 0.325E+01 -.348E+00 -.770E-04 0.136E-03 0.114E-04
0.725E+01 0.580E+02 0.811E+02 -.960E+01 -.561E+02 -.821E+02 0.237E+01 -.196E+01 0.999E+00 -.780E-04 0.522E-04 0.816E-04
-.239E+03 0.802E+01 -.191E+02 0.242E+03 -.797E+01 0.200E+02 -.331E+01 0.209E-01 -.890E+00 -.275E-03 -.127E-03 -.852E-04
-.195E+02 -.801E+02 -.134E+03 0.187E+02 0.805E+02 0.136E+03 0.981E+00 -.415E+00 -.241E+01 -.404E-03 -.120E-03 -.209E-03
-.138E+02 -.185E+03 0.183E+02 0.130E+02 0.187E+03 -.192E+02 0.728E+00 -.153E+01 0.985E+00 -.933E-04 -.431E-04 -.791E-04
0.121E+03 -.186E+03 -.282E+03 -.146E+03 0.184E+03 0.310E+03 0.250E+02 0.141E+01 -.286E+02 0.281E-04 -.231E-03 -.128E-03
0.155E+03 -.631E+00 0.454E+02 -.154E+03 -.945E+01 -.564E+02 -.948E+00 0.101E+02 0.110E+02 0.554E-05 -.182E-03 -.457E-04
0.914E+01 -.258E+03 -.170E+03 -.379E+02 0.250E+03 0.188E+03 0.288E+02 0.850E+01 -.188E+02 -.776E-04 -.126E-03 -.292E-04
0.104E+03 -.245E+03 0.246E+03 -.140E+03 0.258E+03 -.255E+03 0.356E+02 -.137E+02 0.996E+01 -.761E-04 -.130E-03 0.859E-04
-.254E+03 0.147E+03 -.253E+03 0.275E+03 -.130E+03 0.282E+03 -.204E+02 -.167E+02 -.295E+02 -.246E-03 -.356E-04 -.147E-04
-.110E+03 -.616E+02 0.230E+02 0.960E+02 0.729E+02 -.297E+02 0.137E+02 -.116E+02 0.668E+01 -.223E-03 -.820E-04 -.884E-05
-.104E+03 0.265E+03 -.136E+03 0.109E+03 -.240E+03 0.161E+03 -.483E+01 -.245E+02 -.250E+02 -.115E-03 0.177E-03 0.113E-03
-.210E+03 0.189E+03 0.209E+03 0.244E+03 -.199E+03 -.195E+03 -.335E+02 0.102E+02 -.142E+02 -.110E-03 0.986E-04 0.219E-03
0.135E+03 0.649E+02 -.550E+02 -.135E+03 -.665E+02 0.557E+02 -.270E+00 0.160E+01 -.644E+00 0.342E-03 -.142E-03 -.406E-03
0.109E+03 0.135E+03 0.161E+03 -.107E+03 -.150E+03 -.158E+03 -.241E+01 0.154E+02 -.252E+01 0.116E-03 -.213E-03 0.694E-04
0.213E+03 -.298E+02 -.703E+02 -.213E+03 0.201E+02 0.797E+02 -.267E+00 0.965E+01 -.938E+01 0.170E-03 -.200E-04 -.169E-03
-.118E+03 -.104E+03 -.421E+02 0.119E+03 0.105E+03 0.422E+02 -.718E+00 -.826E+00 -.166E+00 -.236E-03 -.758E-04 -.118E-03
-.879E+02 -.136E+03 0.179E+03 0.803E+02 0.149E+03 -.179E+03 0.760E+01 -.131E+02 -.505E+00 -.130E-03 -.134E-04 0.887E-05
-.178E+03 -.964E+02 -.126E+03 0.168E+03 0.100E+03 0.137E+03 0.102E+02 -.400E+01 -.111E+02 -.164E-03 -.114E-03 -.228E-03
0.220E+02 0.434E+02 0.688E+02 -.220E+02 -.472E+02 -.724E+02 0.205E-01 0.385E+01 0.359E+01 -.139E-04 0.251E-05 0.183E-04
0.682E+02 -.534E+02 0.447E+02 -.721E+02 0.569E+02 -.464E+02 0.365E+01 -.351E+01 0.164E+01 0.164E-04 -.363E-04 0.178E-04
-.366E+02 -.847E+02 -.301E+02 0.424E+02 0.901E+02 0.287E+02 -.578E+01 -.539E+01 0.143E+01 0.228E-04 -.787E-05 -.137E-04
0.469E+01 0.732E+02 0.256E+02 -.517E+01 -.773E+02 -.291E+02 0.487E+00 0.404E+01 0.350E+01 -.229E-04 0.936E-05 0.138E-04
0.138E+02 0.448E+02 -.731E+02 -.156E+02 -.466E+02 0.778E+02 0.184E+01 0.179E+01 -.474E+01 -.823E-05 0.110E-05 0.153E-05
-.502E+02 0.166E+02 -.331E+02 0.554E+02 -.156E+02 0.338E+02 -.523E+01 -.102E+01 -.659E+00 -.192E-04 0.137E-05 0.147E-04
-.480E+02 -.354E+02 0.725E+01 0.529E+02 0.378E+02 -.713E+01 -.494E+01 -.224E+01 -.154E+00 -.287E-04 -.118E-04 0.845E-06
0.703E+01 0.317E+02 0.672E+02 -.734E+01 -.347E+02 -.714E+02 0.276E+00 0.318E+01 0.426E+01 -.197E-04 0.457E-05 0.391E-05
0.599E+00 0.287E+02 -.462E+02 -.845E+00 -.319E+02 0.507E+02 0.305E+00 0.314E+01 -.451E+01 -.194E-04 0.179E-05 0.299E-05
-.710E+02 -.906E+02 -.358E+02 0.775E+02 0.955E+02 0.372E+02 -.651E+01 -.484E+01 -.132E+01 0.578E-05 0.262E-05 0.499E-05
-.721E+02 -.439E+02 0.687E+02 0.792E+02 0.449E+02 -.720E+02 -.733E+01 -.101E+01 0.333E+01 -.168E-04 -.241E-04 0.145E-04
0.311E+02 -.469E+02 -.380E+02 -.314E+02 0.488E+02 0.404E+02 0.307E+00 -.192E+01 -.241E+01 0.357E-04 -.233E-04 -.202E-04
0.532E+02 -.355E+02 0.374E+02 -.548E+02 0.366E+02 -.398E+02 0.158E+01 -.111E+01 0.242E+01 0.310E-04 -.545E-04 -.629E-05
0.333E+02 0.508E+02 -.234E+02 -.341E+02 -.538E+02 0.237E+02 0.822E+00 0.300E+01 -.286E+00 0.552E-04 -.440E-05 -.236E-04
0.328E+01 -.318E+01 -.555E+02 -.183E+01 0.417E+01 0.580E+02 -.144E+01 -.994E+00 -.255E+01 0.605E-04 -.100E-04 -.544E-06
-.174E+02 0.500E+02 -.142E+02 0.202E+02 -.509E+02 0.150E+02 -.284E+01 0.905E+00 -.780E+00 -.375E-04 0.325E-04 -.585E-04
0.405E+02 0.567E+02 -.519E+01 -.426E+02 -.589E+02 0.582E+01 0.205E+01 0.225E+01 -.631E+00 0.656E-04 0.585E-04 -.671E-04
-.335E+02 -.106E+02 0.610E+02 0.392E+02 0.139E+02 -.640E+02 -.564E+01 -.332E+01 0.298E+01 -.221E-03 -.140E-03 0.137E-03
0.846E+02 0.129E+01 0.622E+02 -.906E+02 0.131E+00 -.658E+02 0.602E+01 -.142E+01 0.363E+01 0.260E-03 -.636E-04 0.159E-03
0.345E+02 -.776E+02 -.370E+02 -.346E+02 0.843E+02 0.396E+02 0.629E-01 -.673E+01 -.261E+01 0.238E-04 0.641E-04 -.889E-06
0.845E+02 0.419E+01 0.468E+02 -.893E+02 -.507E+01 -.521E+02 0.486E+01 0.881E+00 0.523E+01 -.240E-04 -.373E-05 -.865E-04
0.169E+02 -.343E+02 0.691E+02 -.197E+02 0.374E+02 -.723E+02 0.275E+01 -.306E+01 0.325E+01 -.195E-04 0.422E-05 0.205E-04
-.849E+02 -.475E+01 0.452E+02 0.902E+02 0.526E+01 -.468E+02 -.511E+01 -.533E+00 0.146E+01 -.395E-04 0.242E-05 0.248E-04
-.275E+02 0.102E+03 -.194E+02 0.267E+02 -.110E+03 0.175E+02 0.920E+00 0.767E+01 0.202E+01 -.345E-04 -.362E-04 -.174E-06
0.306E+02 -.903E+01 0.356E+02 -.333E+02 0.122E+02 -.395E+02 0.250E+01 -.310E+01 0.391E+01 -.503E-05 -.240E-05 0.152E-04
0.868E+01 -.103E+02 -.746E+02 -.908E+01 0.124E+02 0.787E+02 0.420E+00 -.255E+01 -.447E+01 -.148E-04 -.118E-04 0.402E-05
0.422E+02 0.650E+02 -.213E+02 -.446E+02 -.696E+02 0.216E+02 0.277E+01 0.453E+01 -.180E+00 -.390E-05 0.541E-05 0.171E-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 0.166E-05 0.401E-04 0.236E-04
0.352E+02 -.607E+01 0.694E+02 -.366E+02 0.840E+01 -.740E+02 0.143E+01 -.233E+01 0.460E+01 -.853E-05 0.194E-04 0.264E-04
0.565E+02 0.608E+01 -.217E+02 -.595E+02 -.387E+01 0.256E+02 0.304E+01 -.221E+01 -.387E+01 0.947E-06 0.132E-04 0.109E-04
-.228E+02 0.128E+03 -.134E+02 0.236E+02 -.136E+03 0.133E+02 -.786E+00 0.826E+01 0.819E-01 -.151E-04 0.145E-04 0.231E-04
0.152E+02 0.312E+02 0.111E+03 -.184E+02 -.320E+02 -.119E+03 0.318E+01 0.835E+00 0.763E+01 -.182E-04 0.134E-04 0.128E-04
-.586E+02 0.205E+02 -.401E+02 0.600E+02 -.217E+02 0.426E+02 -.138E+01 0.124E+01 -.249E+01 -.367E-04 -.303E-04 -.171E-04
-.710E+02 0.116E+01 0.336E+02 0.729E+02 -.118E+01 -.359E+02 -.197E+01 0.554E-02 0.235E+01 -.350E-04 -.550E-05 -.459E-05
0.111E+02 -.527E+02 -.264E+02 -.129E+02 0.553E+02 0.267E+02 0.169E+01 -.256E+01 -.262E+00 -.624E-04 -.283E-05 -.338E-04
0.262E+00 0.129E+02 -.526E+02 -.133E+01 -.152E+02 0.546E+02 0.104E+01 0.221E+01 -.196E+01 -.603E-04 -.331E-04 -.205E-04
0.254E+02 -.380E+02 0.166E+01 -.284E+02 0.380E+02 -.143E+01 0.298E+01 0.229E-02 -.232E+00 -.149E-04 -.654E-05 -.451E-05
-.229E+02 -.654E+02 0.786E+00 0.239E+02 0.683E+02 -.257E+00 -.102E+01 -.286E+01 -.536E+00 -.321E-04 -.142E-04 -.167E-04
0.184E+02 0.311E+02 0.671E+02 -.220E+02 -.366E+02 -.705E+02 0.359E+01 0.539E+01 0.331E+01 -.123E-04 0.162E-04 0.131E-04
-.902E+02 -.262E+02 0.538E+02 0.970E+02 0.269E+02 -.566E+02 -.674E+01 -.642E+00 0.268E+01 -.495E-04 -.558E-05 0.106E-04
-.791E+02 0.411E+02 -.376E+02 0.834E+02 -.462E+02 0.395E+02 -.444E+01 0.518E+01 -.194E+01 0.896E-04 -.147E-03 0.207E-04
-.678E+02 -.728E+02 0.138E+02 0.713E+02 0.782E+02 -.165E+02 -.353E+01 -.548E+01 0.278E+01 0.617E-04 0.119E-03 -.965E-04
-----------------------------------------------------------------------------------------------
-.408E+02 0.195E+02 0.922E+02 -.369E-12 0.384E-12 0.146E-12 0.408E+02 -.195E+02 -.923E+02 -.179E-02 -.162E-02 -.121E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.86088 10.51093 6.35344 0.130018 0.155239 -0.035831
11.25482 8.32372 8.54964 -0.003777 -0.007061 -0.000443
13.93894 10.32754 6.16574 -0.052046 -0.088318 -0.014195
17.39072 7.14836 4.61971 0.065896 -0.057983 0.081870
15.55130 7.83303 6.97606 0.011979 0.149374 0.164740
15.07741 5.15750 4.00171 -0.008910 -0.015531 0.009575
10.30279 9.84174 8.02140 0.030313 0.064411 -0.013925
12.47642 11.43664 6.26535 -0.089570 0.191992 -0.026288
7.14624 9.51315 8.35878 0.059459 0.000491 -0.018848
5.47805 7.85397 10.20924 -0.004820 0.020948 -0.000495
7.02633 6.53944 7.87032 0.000101 0.001924 -0.005220
17.31177 7.77261 6.39330 -0.245660 -0.051014 0.266898
16.90431 5.36820 4.35499 0.030452 0.002586 -0.033197
19.22394 10.21397 6.88512 0.138063 0.070722 0.023814
18.95858 12.39356 8.94715 0.108833 0.057595 -0.025791
18.04663 12.91260 6.10549 0.000647 0.008840 0.071693
10.40339 11.04689 9.14840 -0.003555 0.000577 0.023991
8.71890 9.39886 7.89993 -0.106226 -0.018138 0.022078
12.55915 12.25996 7.73825 -0.038621 0.141927 -0.288211
12.49332 12.44036 4.92776 0.048607 0.069251 0.187400
18.19236 6.81372 7.41173 0.293741 -0.113320 -0.228652
17.91187 9.31753 6.45480 -0.092749 -0.275573 0.020319
17.36343 4.59601 5.76860 -0.005165 0.006878 0.009653
17.79559 4.63228 3.15603 0.007405 -0.018303 -0.014965
6.55845 7.93960 8.83075 -0.005831 -0.000535 -0.003255
7.06325 6.78511 6.16580 -0.002251 0.000771 -0.002509
4.05128 8.81978 10.10216 0.004794 -0.000193 -0.003008
18.76229 11.83603 7.29066 -0.052009 0.039206 -0.048366
18.38296 12.52226 4.46278 -0.064856 0.056616 0.081163
20.54289 12.79311 9.49617 0.113065 -0.009229 -0.021623
10.86811 9.70110 5.60313 0.014610 0.059957 -0.006397
10.10727 11.24279 6.02139 -0.206738 -0.016572 -0.028324
11.11623 11.69129 8.95272 -0.007633 -0.002252 0.009296
11.15436 7.50290 7.82348 0.001237 -0.003588 -0.004569
10.87479 7.96211 9.51749 0.000070 0.008495 -0.006632
12.32579 8.54245 8.67453 0.015074 -0.000673 -0.002138
14.93306 10.79501 6.18945 -0.037442 0.148147 -0.035154
13.88197 9.66698 5.28396 -0.029522 0.102688 0.072981
13.86642 9.70414 7.06339 0.058854 -0.108536 -0.008994
13.33968 12.82519 7.87066 -0.088490 -0.008124 0.043004
13.38695 12.54445 4.54996 -0.243868 0.067195 0.014522
6.97522 10.42809 9.52824 0.001490 -0.004977 -0.006270
6.38310 10.04662 7.19278 0.001779 -0.003038 -0.004053
5.09208 6.42069 10.33160 -0.000579 -0.013485 0.006899
6.16960 8.34243 11.43699 0.002212 0.002454 -0.001853
8.40446 6.10680 8.24446 -0.003121 -0.001269 -0.002388
6.03206 5.47221 8.17608 -0.001584 -0.004069 0.000201
7.85559 7.26825 5.74834 -0.007034 -0.004261 0.003654
6.20844 7.00188 5.65763 0.005054 -0.001541 0.003015
4.04663 9.77260 10.45693 0.002169 -0.009174 -0.004005
3.37191 8.70154 9.35435 0.009922 -0.001065 0.010424
16.80134 7.78730 3.93897 0.014835 0.026195 0.094739
18.44511 7.25301 4.32296 0.127437 -0.027656 -0.139831
18.06241 5.87774 7.14402 0.146876 -0.049912 0.115501
15.06877 8.43294 6.20799 -0.237475 0.039132 -0.027932
15.45530 8.38350 7.94169 0.024061 -0.384678 -0.395468
14.99026 6.88379 7.01022 0.348032 -0.017790 0.172526
14.79804 4.09473 3.93269 0.012130 0.005900 0.001699
14.79828 5.63919 3.05110 -0.003638 0.003637 -0.000146
14.46503 5.61307 4.79438 0.003364 0.002049 0.001614
17.44486 3.62925 5.73598 0.007155 -0.002364 0.003911
17.39882 4.54900 2.27593 -0.001640 -0.004772 -0.010503
19.88959 9.64309 8.09398 -0.014143 -0.012362 -0.003727
20.17894 10.21050 5.73489 -0.036770 -0.013610 0.020038
18.13382 13.63378 9.04187 -0.018868 0.019970 -0.006142
18.46877 11.33518 9.86643 -0.027720 -0.061641 0.051436
16.55228 12.89685 6.21787 0.013940 -0.002317 -0.002942
18.55546 14.29131 6.37396 -0.008517 -0.030582 -0.006422
17.88977 11.76159 4.00852 -0.076900 -0.096389 -0.068368
19.32572 12.59993 4.09746 0.144213 0.013953 -0.052255
21.18603 12.04438 9.75873 -0.094757 0.117703 -0.043975
21.05440 13.57438 9.08285 -0.075401 -0.114930 0.064657
-----------------------------------------------------------------------------------
total drift: 0.003759 -0.015876 -0.012513
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1001249104 eV
energy without entropy= -383.1398566832 energy(sigma->0) = -383.11336883
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.676 1.520 0.018 2.214
4 0.672 1.494 0.013 2.179
5 0.674 1.512 0.017 2.203
6 0.672 1.504 0.017 2.193
7 0.666 0.960 0.336 1.962
8 0.675 0.965 0.317 1.956
9 0.674 0.964 0.271 1.910
10 0.678 0.982 0.237 1.897
11 0.679 0.980 0.235 1.895
12 0.669 0.963 0.336 1.967
13 0.672 0.959 0.319 1.950
14 0.674 0.967 0.273 1.914
15 0.678 0.982 0.238 1.898
16 0.679 0.978 0.238 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 2.969 0.005 4.210
23 1.242 2.951 0.010 4.204
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 3.177
29 0.963 2.241 0.014 3.217
30 0.963 2.231 0.014 3.208
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 0.162 0.002 0.000 0.164
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 0.166 0.002 0.000 0.168
56 0.158 0.002 0.000 0.160
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.163
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 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.12 55.78 3.04 91.94
total amount of memory used by VASP MPI-rank0 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 319.317
User time (sec): 314.677
System time (sec): 4.639
Elapsed time (sec): 319.346
Maximum memory used (kb): 2911636.
Average memory used (kb): N/A
Minor page faults: 251551
Major page faults: 0
Voluntary context switches: 3312