iterations/neb0_image04_iter33_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 05:03:04
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.210 0.528 0.318- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.262 0.397 0.270- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.132 0.457 0.220- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.638 0.494- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.554 0.581 0.498- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.600 0.775 0.494- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.264 0.491 0.277- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.444 0.475 0.352- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.370 0.423 0.477- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.611 0.575 0.447- 22 1.65 21 1.66 5 1.86 4 1.88
13 0.648 0.725 0.449- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.576 0.320 0.372- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.571 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.277 0.523 0.178- 33 0.98 7 1.65
18 0.304 0.511 0.347- 9 1.65 7 1.65
19 0.188 0.562 0.143- 40 0.97 8 1.68
20 0.128 0.597 0.265- 41 0.97 8 1.67
21 0.607 0.583 0.337- 54 0.98 12 1.66
22 0.630 0.500 0.471- 14 1.64 12 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.68
24 0.695 0.766 0.465- 62 0.97 13 1.67
25 0.390 0.477 0.394- 10 1.74 9 1.75 11 1.76
26 0.341 0.461 0.563- 49 1.02 48 1.02 11 1.73
27 0.465 0.556 0.357- 51 1.02 50 1.02 10 1.73
28 0.595 0.370 0.461- 14 1.74 15 1.76 16 1.76
29 0.606 0.385 0.654- 69 1.02 70 1.02 16 1.72
30 0.611 0.258 0.335- 72 1.02 71 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.218 0.579 0.342- 1 1.10
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.374 0.335- 2 1.10
35 0.294 0.378 0.243- 2 1.10
36 0.236 0.380 0.225- 2 1.10
37 0.106 0.463 0.170- 3 1.10
38 0.117 0.439 0.282- 3 1.10
39 0.155 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.97
41 0.100 0.585 0.291- 20 0.97
42 0.372 0.560 0.263- 9 1.49
43 0.355 0.599 0.414- 9 1.49
44 0.469 0.424 0.406- 10 1.50
45 0.447 0.457 0.256- 10 1.49
46 0.339 0.374 0.437- 11 1.49
47 0.410 0.389 0.516- 11 1.49
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.02
50 0.490 0.569 0.313- 27 1.02
51 0.471 0.578 0.417- 27 1.02
52 0.646 0.640 0.567- 4 1.10
53 0.684 0.620 0.482- 4 1.10
54 0.620 0.625 0.315- 21 0.98
55 0.554 0.571 0.570- 5 1.10
56 0.533 0.542 0.466- 5 1.10
57 0.539 0.630 0.485- 5 1.10
58 0.599 0.826 0.465- 6 1.10
59 0.602 0.781 0.567- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.301- 23 0.97
62 0.695 0.801 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.534 0.288 0.405- 15 1.49
66 0.568 0.363 0.293- 15 1.49
67 0.533 0.415 0.574- 16 1.49
68 0.554 0.297 0.579- 16 1.49
69 0.612 0.433 0.669- 29 1.02
70 0.633 0.356 0.668- 29 1.02
71 0.635 0.269 0.291- 30 1.02
72 0.620 0.220 0.376- 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)
0.210430070 0.527762820 0.318299530
0.262331140 0.397456800 0.269712160
0.132161650 0.456526760 0.219721160
0.650242680 0.638342330 0.494217060
0.554280580 0.580649880 0.497713270
0.599864310 0.775264590 0.494001920
0.264274800 0.490625390 0.276510520
0.163743150 0.536207190 0.237398650
0.355696220 0.540103920 0.352749540
0.444413260 0.475213690 0.352223640
0.370089990 0.422756930 0.477258870
0.610855620 0.574524070 0.447073720
0.647534270 0.724891260 0.449237640
0.640704810 0.421626420 0.442921190
0.575730600 0.320311430 0.372288850
0.570612590 0.366074820 0.567381870
0.276772600 0.523278130 0.178360240
0.304205800 0.511174990 0.347423820
0.188153430 0.562136120 0.143068730
0.128374750 0.597175140 0.264709020
0.607467610 0.582758760 0.337415130
0.630421030 0.499596210 0.470743780
0.643439820 0.713861290 0.338789070
0.695028520 0.766379970 0.464921560
0.390323830 0.476984330 0.394306950
0.340937900 0.460565370 0.562613020
0.465241600 0.555648210 0.356715910
0.595285900 0.369576760 0.460927080
0.605859340 0.384909200 0.654363990
0.610690020 0.257568460 0.334905690
0.198792960 0.499170280 0.376775100
0.218318070 0.578601080 0.342404690
0.251380720 0.543949440 0.147878910
0.257136500 0.374388380 0.335475330
0.294038450 0.378402270 0.242949410
0.235557120 0.380498260 0.224928530
0.105655270 0.462817350 0.169658230
0.116585920 0.438871550 0.281935010
0.154505110 0.416627770 0.196120810
0.169634610 0.585237270 0.099983060
0.099988740 0.584754370 0.290574890
0.372161710 0.560023730 0.262969860
0.354632060 0.598860560 0.413871410
0.468960040 0.423532730 0.405584770
0.446811200 0.457169460 0.255852330
0.338671370 0.373610900 0.436791880
0.409655930 0.388563240 0.516239630
0.309318050 0.477066520 0.551467950
0.356904080 0.491086960 0.606479850
0.489569840 0.569448390 0.312948360
0.470603870 0.577639170 0.416968290
0.645826130 0.639648100 0.567213650
0.684318670 0.619744100 0.481800610
0.620187660 0.624703280 0.314930630
0.554128880 0.571197890 0.569949120
0.533255860 0.542482550 0.465902740
0.539252300 0.629977050 0.485420030
0.599109340 0.825718440 0.464622540
0.601935710 0.780808110 0.566957560
0.567754000 0.751179550 0.478928260
0.651214660 0.751376130 0.300796450
0.695412910 0.801296690 0.509768160
0.652185470 0.416662800 0.346132680
0.679901150 0.401260090 0.497734030
0.533978850 0.288343990 0.405105710
0.567542450 0.363137250 0.292688040
0.533353160 0.415343000 0.573866240
0.553521910 0.296543070 0.579021170
0.612387650 0.433482400 0.669112440
0.632878520 0.355873290 0.667516660
0.635309830 0.268591380 0.290542030
0.620173180 0.219662850 0.375967520
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)
0.21043007 0.52776282 0.31829953
0.26233114 0.39745680 0.26971216
0.13216165 0.45652676 0.21972116
0.65024268 0.63834233 0.49421706
0.55428058 0.58064988 0.49771327
0.59986431 0.77526459 0.49400192
0.26427480 0.49062539 0.27651052
0.16374315 0.53620719 0.23739865
0.35569622 0.54010392 0.35274954
0.44441326 0.47521369 0.35222364
0.37008999 0.42275693 0.47725887
0.61085562 0.57452407 0.44707372
0.64753427 0.72489126 0.44923764
0.64070481 0.42162642 0.44292119
0.57573060 0.32031143 0.37228885
0.57061259 0.36607482 0.56738187
0.27677260 0.52327813 0.17836024
0.30420580 0.51117499 0.34742382
0.18815343 0.56213612 0.14306873
0.12837475 0.59717514 0.26470902
0.60746761 0.58275876 0.33741513
0.63042103 0.49959621 0.47074378
0.64343982 0.71386129 0.33878907
0.69502852 0.76637997 0.46492156
0.39032383 0.47698433 0.39430695
0.34093790 0.46056537 0.56261302
0.46524160 0.55564821 0.35671591
0.59528590 0.36957676 0.46092708
0.60585934 0.38490920 0.65436399
0.61069002 0.25756846 0.33490569
0.19879296 0.49917028 0.37677510
0.21831807 0.57860108 0.34240469
0.25138072 0.54394944 0.14787891
0.25713650 0.37438838 0.33547533
0.29403845 0.37840227 0.24294941
0.23555712 0.38049826 0.22492853
0.10565527 0.46281735 0.16965823
0.11658592 0.43887155 0.28193501
0.15450511 0.41662777 0.19612081
0.16963461 0.58523727 0.09998306
0.09998874 0.58475437 0.29057489
0.37216171 0.56002373 0.26296986
0.35463206 0.59886056 0.41387141
0.46896004 0.42353273 0.40558477
0.44681120 0.45716946 0.25585233
0.33867137 0.37361090 0.43679188
0.40965593 0.38856324 0.51623963
0.30931805 0.47706652 0.55146795
0.35690408 0.49108696 0.60647985
0.48956984 0.56944839 0.31294836
0.47060387 0.57763917 0.41696829
0.64582613 0.63964810 0.56721365
0.68431867 0.61974410 0.48180061
0.62018766 0.62470328 0.31493063
0.55412888 0.57119789 0.56994912
0.53325586 0.54248255 0.46590274
0.53925230 0.62997705 0.48542003
0.59910934 0.82571844 0.46462254
0.60193571 0.78080811 0.56695756
0.56775400 0.75117955 0.47892826
0.65121466 0.75137613 0.30079645
0.69541291 0.80129669 0.50976816
0.65218547 0.41666280 0.34613268
0.67990115 0.40126009 0.49773403
0.53397885 0.28834399 0.40510571
0.56754245 0.36313725 0.29268804
0.53335316 0.41534300 0.57386624
0.55352191 0.29654307 0.57902117
0.61238765 0.43348240 0.66911244
0.63287852 0.35587329 0.66751666
0.63530983 0.26859138 0.29054203
0.62017318 0.21966285 0.37596752
position of ions in cartesian coordinates (Angst):
6.31290210 10.55525640 4.77449295
7.86993420 7.94913600 4.04568240
3.96484950 9.13053520 3.29581740
19.50728040 12.76684660 7.41325590
16.62841740 11.61299760 7.46569905
17.99592930 15.50529180 7.41002880
7.92824400 9.81250780 4.14765780
4.91229450 10.72414380 3.56097975
10.67088660 10.80207840 5.29124310
13.33239780 9.50427380 5.28335460
11.10269970 8.45513860 7.15888305
18.32566860 11.49048140 6.70610580
19.42602810 14.49782520 6.73856460
19.22114430 8.43252840 6.64381785
17.27191800 6.40622860 5.58433275
17.11837770 7.32149640 8.51072805
8.30317800 10.46556260 2.67540360
9.12617400 10.22349980 5.21135730
5.64460290 11.24272240 2.14603095
3.85124250 11.94350280 3.97063530
18.22402830 11.65517520 5.06122695
18.91263090 9.99192420 7.06115670
19.30319460 14.27722580 5.08183605
20.85085560 15.32759940 6.97382340
11.70971490 9.53968660 5.91460425
10.22813700 9.21130740 8.43919530
13.95724800 11.11296420 5.35073865
17.85857700 7.39153520 6.91390620
18.17578020 7.69818400 9.81545985
18.32070060 5.15136920 5.02358535
5.96378880 9.98340560 5.65162650
6.54954210 11.57202160 5.13607035
7.54142160 10.87898880 2.21818365
7.71409500 7.48776760 5.03212995
8.82115350 7.56804540 3.64424115
7.06671360 7.60996520 3.37392795
3.16965810 9.25634700 2.54487345
3.49757760 8.77743100 4.22902515
4.63515330 8.33255540 2.94181215
5.08903830 11.70474540 1.49974590
2.99966220 11.69508740 4.35862335
11.16485130 11.20047460 3.94454790
10.63896180 11.97721120 6.20807115
14.06880120 8.47065460 6.08377155
13.40433600 9.14338920 3.83778495
10.16014110 7.47221800 6.55187820
12.28967790 7.77126480 7.74359445
9.27954150 9.54133040 8.27201925
10.70712240 9.82173920 9.09719775
14.68709520 11.38896780 4.69422540
14.11811610 11.55278340 6.25452435
19.37478390 12.79296200 8.50820475
20.52956010 12.39488200 7.22700915
18.60562980 12.49406560 4.72395945
16.62386640 11.42395780 8.54923680
15.99767580 10.84965100 6.98854110
16.17756900 12.59954100 7.28130045
17.97328020 16.51436880 6.96933810
18.05807130 15.61616220 8.50436340
17.03262000 15.02359100 7.18392390
19.53643980 15.02752260 4.51194675
20.86238730 16.02593380 7.64652240
19.56556410 8.33325600 5.19199020
20.39703450 8.02520180 7.46601045
16.01936550 5.76687980 6.07658565
17.02627350 7.26274500 4.39032060
16.00059480 8.30686000 8.60799360
16.60565730 5.93086140 8.68531755
18.37162950 8.66964800 10.03668660
18.98635560 7.11746580 10.01274990
19.05929490 5.37182760 4.35813045
18.60519540 4.39325700 5.63951280
--------------------------------------------------------------------------------------------------------
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 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2391
Maximum index for augmentation-charges 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1449385E+04 (-0.4420277E+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 = 14400.56867388
-Hartree energ DENC = -19918.26837787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93812165
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01021377
eigenvalues EBANDS = -1102.71339354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.38519008 eV
energy without entropy = 1449.37497631 energy(sigma->0) = 1449.38178549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224427E+04 (-0.1149330E+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 = 14400.56867388
-Hartree energ DENC = -19918.26837787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93812165
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05558839
eigenvalues EBANDS = -2327.18548699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.95847126 eV
energy without entropy = 224.90288287 energy(sigma->0) = 224.93994180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5875137E+03 (-0.5842625E+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 = 14400.56867388
-Hartree energ DENC = -19918.26837787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93812165
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02253519
eigenvalues EBANDS = -2914.66610849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.55520344 eV
energy without entropy = -362.57773863 energy(sigma->0) = -362.56271517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7077851E+02 (-0.7052872E+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 = 14400.56867388
-Hartree energ DENC = -19918.26837787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93812165
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03923412
eigenvalues EBANDS = -2985.46132003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.33371605 eV
energy without entropy = -433.37295017 energy(sigma->0) = -433.34679409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1594332E+01 (-0.1591747E+01)
number of electron 184.0000076 magnetization
augmentation part 8.2837022 magnetization
Broyden mixing:
rms(total) = 0.42610E+01 rms(broyden)= 0.42585E+01
rms(prec ) = 0.44209E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -19918.26837787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.93812165
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03948973
eigenvalues EBANDS = -2987.05590801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.92804843 eV
energy without entropy = -434.96753815 energy(sigma->0) = -434.94121167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4588981E+02 (-0.1477300E+02)
number of electron 184.0000065 magnetization
augmentation part 6.3900395 magnetization
Broyden mixing:
rms(total) = 0.20799E+01 rms(broyden)= 0.20791E+01
rms(prec ) = 0.21182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20346.72451521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.22263682
PAW double counting = 10125.17123225 -9979.67961948
entropy T*S EENTRO = 0.04850466
eigenvalues EBANDS = -2532.88685728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.03823878 eV
energy without entropy = -389.08674343 energy(sigma->0) = -389.05440700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3456257E+01 (-0.1344076E+01)
number of electron 184.0000064 magnetization
augmentation part 6.0994767 magnetization
Broyden mixing:
rms(total) = 0.10398E+01 rms(broyden)= 0.10396E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.2877 1.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20489.63468585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.41747966
PAW double counting = 15021.56231108 -14876.79300607
entropy T*S EENTRO = 0.02976850
eigenvalues EBANDS = -2393.97422879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.58198200 eV
energy without entropy = -385.61175051 energy(sigma->0) = -385.59190484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1462463E+01 (-0.2283965E+00)
number of electron 184.0000065 magnetization
augmentation part 6.1950736 magnetization
Broyden mixing:
rms(total) = 0.43527E+00 rms(broyden)= 0.43519E+00
rms(prec ) = 0.45456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.2654 1.0724 1.0724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20563.22176996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.40038800
PAW double counting = 17241.92808306 -17097.37024812
entropy T*S EENTRO = 0.03662094
eigenvalues EBANDS = -2322.70297229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11951891 eV
energy without entropy = -384.15613984 energy(sigma->0) = -384.13172588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5404432E+00 (-0.1603507E+00)
number of electron 184.0000063 magnetization
augmentation part 6.1685973 magnetization
Broyden mixing:
rms(total) = 0.12942E+00 rms(broyden)= 0.12929E+00
rms(prec ) = 0.14786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3181
2.2915 1.1037 0.9386 0.9386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20645.33719641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.54736015
PAW double counting = 18924.61887093 -18780.36571009
entropy T*S EENTRO = 0.01931026
eigenvalues EBANDS = -2243.87209001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57907570 eV
energy without entropy = -383.59838596 energy(sigma->0) = -383.58551245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7952010E-01 (-0.1775621E-01)
number of electron 184.0000063 magnetization
augmentation part 6.1589362 magnetization
Broyden mixing:
rms(total) = 0.90604E-01 rms(broyden)= 0.90536E-01
rms(prec ) = 0.10715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
2.2947 1.1707 0.9776 0.9350 0.9350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20663.17825605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.02219198
PAW double counting = 18998.80238150 -18854.52185319
entropy T*S EENTRO = 0.03728751
eigenvalues EBANDS = -2226.47168683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49955560 eV
energy without entropy = -383.53684311 energy(sigma->0) = -383.51198477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3182555E-01 (-0.9318828E-02)
number of electron 184.0000063 magnetization
augmentation part 6.1555387 magnetization
Broyden mixing:
rms(total) = 0.67048E-01 rms(broyden)= 0.66965E-01
rms(prec ) = 0.83296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2346
2.1563 1.6106 1.0809 1.0809 0.7394 0.7394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20676.05494571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.27541325
PAW double counting = 19015.11311434 -18870.79164557
entropy T*S EENTRO = 0.04625865
eigenvalues EBANDS = -2213.86630449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46773005 eV
energy without entropy = -383.51398870 energy(sigma->0) = -383.48314960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1193936E-01 (-0.1030062E-01)
number of electron 184.0000064 magnetization
augmentation part 6.1570099 magnetization
Broyden mixing:
rms(total) = 0.69183E-01 rms(broyden)= 0.69049E-01
rms(prec ) = 0.82142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
2.0751 1.9034 1.0499 1.0499 0.8603 0.8603 0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20691.26504707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50977854
PAW double counting = 18990.75548385 -18846.38067429
entropy T*S EENTRO = 0.04672802
eigenvalues EBANDS = -2198.93243920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45579068 eV
energy without entropy = -383.50251871 energy(sigma->0) = -383.47136669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1518763E-01 (-0.5436655E-02)
number of electron 184.0000064 magnetization
augmentation part 6.1524645 magnetization
Broyden mixing:
rms(total) = 0.67317E-01 rms(broyden)= 0.67194E-01
rms(prec ) = 0.79899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1462
2.1007 2.1007 1.0922 1.0922 0.9048 0.9048 0.4873 0.4873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20699.83721464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67778173
PAW double counting = 18995.80622040 -18851.41823778
entropy T*S EENTRO = 0.05122170
eigenvalues EBANDS = -2190.53075392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44060305 eV
energy without entropy = -383.49182475 energy(sigma->0) = -383.45767695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.7511160E-02 (-0.1016563E-01)
number of electron 184.0000064 magnetization
augmentation part 6.1519561 magnetization
Broyden mixing:
rms(total) = 0.50788E-01 rms(broyden)= 0.50481E-01
rms(prec ) = 0.60160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2059
2.5251 2.5251 0.9938 0.9938 1.0757 1.0757 0.8313 0.4163 0.4163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20709.45879519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82224565
PAW double counting = 18987.62234589 -18843.21232193
entropy T*S EENTRO = 0.05189511
eigenvalues EBANDS = -2181.06884089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43309189 eV
energy without entropy = -383.48498700 energy(sigma->0) = -383.45039026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3700367E-02 (-0.3054723E-02)
number of electron 184.0000063 magnetization
augmentation part 6.1495277 magnetization
Broyden mixing:
rms(total) = 0.43146E-01 rms(broyden)= 0.43044E-01
rms(prec ) = 0.50917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1800
2.6956 2.6956 0.9441 0.9441 1.1169 1.1169 0.9898 0.4305 0.4305 0.4366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20724.37595166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02979462
PAW double counting = 18963.34150643 -18818.90102106
entropy T*S EENTRO = 0.04997256
eigenvalues EBANDS = -2166.38407189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42939153 eV
energy without entropy = -383.47936409 energy(sigma->0) = -383.44604905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3022940E-03 (-0.2620234E-02)
number of electron 184.0000064 magnetization
augmentation part 6.1497523 magnetization
Broyden mixing:
rms(total) = 0.24148E-01 rms(broyden)= 0.24027E-01
rms(prec ) = 0.30130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1839
3.2662 2.5385 0.9859 0.9859 1.0749 1.0749 0.9203 0.9203 0.4450 0.4450
0.3665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20731.08380852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11733455
PAW double counting = 18957.31696736 -18812.86708591
entropy T*S EENTRO = 0.05135975
eigenvalues EBANDS = -2159.77484053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42969382 eV
energy without entropy = -383.48105357 energy(sigma->0) = -383.44681374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5391085E-02 (-0.7515165E-03)
number of electron 184.0000063 magnetization
augmentation part 6.1479268 magnetization
Broyden mixing:
rms(total) = 0.21333E-01 rms(broyden)= 0.21285E-01
rms(prec ) = 0.26287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
3.6173 2.4851 1.3703 1.3703 0.9913 0.9913 1.0112 1.0112 0.8047 0.4340
0.4340 0.3430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20738.20396074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19069442
PAW double counting = 18944.21187600 -18799.75522393
entropy T*S EENTRO = 0.04983463
eigenvalues EBANDS = -2152.73868477
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43508491 eV
energy without entropy = -383.48491954 energy(sigma->0) = -383.45169645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1168631E-01 (-0.6708843E-03)
number of electron 184.0000063 magnetization
augmentation part 6.1471290 magnetization
Broyden mixing:
rms(total) = 0.14181E-01 rms(broyden)= 0.14119E-01
rms(prec ) = 0.17002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2325
3.9285 2.4548 1.6830 1.0444 1.0444 1.1478 1.1478 0.7927 0.7829 0.7829
0.4369 0.4369 0.3399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20746.03567056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24743167
PAW double counting = 18936.67119353 -18792.21385847
entropy T*S EENTRO = 0.05048183
eigenvalues EBANDS = -2144.97672868
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44677121 eV
energy without entropy = -383.49725304 energy(sigma->0) = -383.46359849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5711224E-02 (-0.1663706E-03)
number of electron 184.0000064 magnetization
augmentation part 6.1477558 magnetization
Broyden mixing:
rms(total) = 0.13160E-01 rms(broyden)= 0.13116E-01
rms(prec ) = 0.15441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
4.2797 2.5333 1.7019 1.4968 1.0614 1.0614 1.0176 1.0176 0.8808 0.8808
0.4358 0.4358 0.5470 0.3419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20749.50611983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26413795
PAW double counting = 18932.34129030 -18787.88151618
entropy T*S EENTRO = 0.05034641
eigenvalues EBANDS = -2141.53100056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45248244 eV
energy without entropy = -383.50282884 energy(sigma->0) = -383.46926457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8458186E-02 (-0.2315951E-03)
number of electron 184.0000063 magnetization
augmentation part 6.1477959 magnetization
Broyden mixing:
rms(total) = 0.10463E-01 rms(broyden)= 0.10414E-01
rms(prec ) = 0.12114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3940
5.7705 2.8010 2.3968 1.3862 1.0435 1.0435 1.1114 1.1114 0.7735 0.7735
0.7425 0.7425 0.4358 0.4358 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20752.97208434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26554168
PAW double counting = 18928.93971005 -18784.47777014
entropy T*S EENTRO = 0.04977072
eigenvalues EBANDS = -2138.07648807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46094062 eV
energy without entropy = -383.51071135 energy(sigma->0) = -383.47753086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6241013E-02 (-0.8180461E-04)
number of electron 184.0000063 magnetization
augmentation part 6.1474102 magnetization
Broyden mixing:
rms(total) = 0.42974E-02 rms(broyden)= 0.42661E-02
rms(prec ) = 0.50600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
6.0408 2.7890 2.4669 1.2829 1.1899 1.1899 1.0352 1.0352 0.8632 0.7413
0.7413 0.7004 0.7004 0.4359 0.4359 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20756.08511887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27752769
PAW double counting = 18929.74272613 -18785.28052300
entropy T*S EENTRO = 0.05034738
eigenvalues EBANDS = -2134.98252044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46718164 eV
energy without entropy = -383.51752902 energy(sigma->0) = -383.48396410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2829367E-02 (-0.2537644E-04)
number of electron 184.0000064 magnetization
augmentation part 6.1473821 magnetization
Broyden mixing:
rms(total) = 0.35243E-02 rms(broyden)= 0.35153E-02
rms(prec ) = 0.41880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4203
6.3390 2.9208 2.4527 1.5256 1.5256 1.0336 1.0336 1.1350 0.9295 0.9295
0.8407 0.8407 0.7119 0.7119 0.4358 0.4358 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20756.64103044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27783661
PAW double counting = 18932.58110969 -18788.11902081
entropy T*S EENTRO = 0.05027615
eigenvalues EBANDS = -2134.42956168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47001100 eV
energy without entropy = -383.52028716 energy(sigma->0) = -383.48676972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4901975E-02 (-0.3656719E-04)
number of electron 184.0000063 magnetization
augmentation part 6.1473896 magnetization
Broyden mixing:
rms(total) = 0.25928E-02 rms(broyden)= 0.25804E-02
rms(prec ) = 0.30266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4779
7.1311 3.3507 2.2391 2.2391 1.3690 1.0133 1.0133 1.1735 0.9011 0.9011
0.9186 0.9186 0.8097 0.7052 0.7052 0.4358 0.4358 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20757.25118568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27036795
PAW double counting = 18937.22352790 -18792.76119655
entropy T*S EENTRO = 0.05020468
eigenvalues EBANDS = -2133.81701075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47491298 eV
energy without entropy = -383.52511766 energy(sigma->0) = -383.49164787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2275632E-02 (-0.1334859E-04)
number of electron 184.0000064 magnetization
augmentation part 6.1473080 magnetization
Broyden mixing:
rms(total) = 0.27054E-02 rms(broyden)= 0.27003E-02
rms(prec ) = 0.30546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4895
7.3420 3.4622 2.3903 2.3903 1.2922 1.2922 0.9875 0.9875 1.0485 1.0485
0.8960 0.8960 0.8291 0.8291 0.6977 0.6977 0.4358 0.4358 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20757.66612619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26735724
PAW double counting = 18938.73411075 -18794.27161848
entropy T*S EENTRO = 0.05031731
eigenvalues EBANDS = -2133.40160871
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47718861 eV
energy without entropy = -383.52750592 energy(sigma->0) = -383.49396105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1028002E-02 (-0.7659549E-05)
number of electron 184.0000063 magnetization
augmentation part 6.1472045 magnetization
Broyden mixing:
rms(total) = 0.13203E-02 rms(broyden)= 0.13087E-02
rms(prec ) = 0.15612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5298
7.8094 3.9352 2.4605 2.4605 1.4148 1.1217 1.1217 1.0438 1.0438 1.1429
1.1429 0.9214 0.8205 0.8205 0.7021 0.7021 0.7187 0.4358 0.4358 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20757.74394796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26509789
PAW double counting = 18937.82064561 -18793.35792583
entropy T*S EENTRO = 0.05021742
eigenvalues EBANDS = -2133.32268321
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47821661 eV
energy without entropy = -383.52843403 energy(sigma->0) = -383.49495575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8385619E-03 (-0.3750470E-05)
number of electron 184.0000063 magnetization
augmentation part 6.1471815 magnetization
Broyden mixing:
rms(total) = 0.91596E-03 rms(broyden)= 0.91535E-03
rms(prec ) = 0.10688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5374
7.8994 4.3117 2.4633 2.4633 1.4832 1.4832 1.1570 1.1570 1.0133 1.0133
1.0339 0.8809 0.8809 0.8114 0.8107 0.8107 0.6986 0.6986 0.4358 0.4358
0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20757.81319144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26346456
PAW double counting = 18937.98793508 -18793.52540388
entropy T*S EENTRO = 0.05022529
eigenvalues EBANDS = -2133.25246426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47905517 eV
energy without entropy = -383.52928046 energy(sigma->0) = -383.49579694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4259037E-03 (-0.1010150E-05)
number of electron 184.0000063 magnetization
augmentation part 6.1471755 magnetization
Broyden mixing:
rms(total) = 0.81891E-03 rms(broyden)= 0.81876E-03
rms(prec ) = 0.94439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5977
8.2396 4.9570 2.6391 2.6391 1.7581 1.7581 1.0424 1.0424 1.0531 1.0531
1.0512 1.0512 1.0609 0.8205 0.8205 0.7019 0.7019 0.7988 0.7461 0.4358
0.4358 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20757.83153181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26261920
PAW double counting = 18937.54602319 -18793.08358398
entropy T*S EENTRO = 0.05024279
eigenvalues EBANDS = -2133.23362995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47948108 eV
energy without entropy = -383.52972386 energy(sigma->0) = -383.49622867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3346970E-03 (-0.1895565E-05)
number of electron 184.0000064 magnetization
augmentation part 6.1472215 magnetization
Broyden mixing:
rms(total) = 0.30902E-03 rms(broyden)= 0.30491E-03
rms(prec ) = 0.36182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5998
8.2793 5.2901 2.6236 2.6236 1.8092 1.8092 1.2567 1.0630 1.0630 1.0978
1.0978 0.9908 0.9908 0.8435 0.8435 0.8882 0.8882 0.7008 0.7008 0.4358
0.4358 0.7208 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20757.85752733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26211523
PAW double counting = 18937.04262033 -18792.58010754
entropy T*S EENTRO = 0.05026641
eigenvalues EBANDS = -2133.20756235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47981577 eV
energy without entropy = -383.53008219 energy(sigma->0) = -383.49657124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.9312310E-04 (-0.2095680E-06)
number of electron 184.0000064 magnetization
augmentation part 6.1471964 magnetization
Broyden mixing:
rms(total) = 0.21257E-03 rms(broyden)= 0.21210E-03
rms(prec ) = 0.26246E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6513
8.4421 5.5186 2.8269 2.8269 2.1343 2.1343 1.3900 1.3900 1.0407 1.0407
1.0657 1.0657 0.4358 0.4358 1.0157 1.0157 0.7012 0.7012 0.8365 0.8365
0.8568 0.8568 0.7211 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20757.87647670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26253748
PAW double counting = 18937.30044663 -18792.83806848
entropy T*S EENTRO = 0.05026110
eigenvalues EBANDS = -2133.18898840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47990890 eV
energy without entropy = -383.53017000 energy(sigma->0) = -383.49666260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1210411E-03 (-0.4121561E-06)
number of electron 184.0000064 magnetization
augmentation part 6.1471813 magnetization
Broyden mixing:
rms(total) = 0.23760E-03 rms(broyden)= 0.23727E-03
rms(prec ) = 0.26128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6616
8.6539 5.9365 3.4522 2.4313 2.4313 1.6501 1.6501 1.4225 1.0374 1.0374
1.0771 1.0771 0.9883 0.9883 0.9516 0.9516 0.8397 0.8397 0.7010 0.7010
0.4358 0.4358 0.7830 0.7241 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20757.90000033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26260373
PAW double counting = 18937.10584747 -18792.64352299
entropy T*S EENTRO = 0.05024527
eigenvalues EBANDS = -2133.16558257
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48002994 eV
energy without entropy = -383.53027521 energy(sigma->0) = -383.49677836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1999288E-04 (-0.1135499E-06)
number of electron 184.0000064 magnetization
augmentation part 6.1471826 magnetization
Broyden mixing:
rms(total) = 0.14748E-03 rms(broyden)= 0.14735E-03
rms(prec ) = 0.16256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6502
8.5975 6.1185 3.5176 2.4685 2.4685 1.3895 1.3895 1.4960 1.4960 1.0164
1.0164 1.0479 1.0479 1.2269 0.4358 0.4358 0.3428 0.7012 0.7012 0.8235
0.8235 0.9889 0.9889 0.8297 0.8297 0.7076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20757.90304610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26251359
PAW double counting = 18937.04956897 -18792.58720771
entropy T*S EENTRO = 0.05025367
eigenvalues EBANDS = -2133.16251183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48004993 eV
energy without entropy = -383.53030361 energy(sigma->0) = -383.49680116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1457944E-04 (-0.5706641E-07)
number of electron 184.0000064 magnetization
augmentation part 6.1471949 magnetization
Broyden mixing:
rms(total) = 0.66752E-04 rms(broyden)= 0.66389E-04
rms(prec ) = 0.80481E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7165
8.8081 6.5479 4.1303 2.6969 2.2474 2.2474 1.5697 1.5697 1.5726 1.0240
1.0240 1.0540 1.0540 0.4358 0.4358 0.3428 1.0914 1.0914 0.7011 0.7011
1.0502 0.8307 0.8307 0.8950 0.8950 0.7828 0.7168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20757.90360093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26241492
PAW double counting = 18937.05053498 -18792.58811418
entropy T*S EENTRO = 0.05025534
eigenvalues EBANDS = -2133.16193412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48006451 eV
energy without entropy = -383.53031985 energy(sigma->0) = -383.49681629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1744648E-04 (-0.6417192E-07)
number of electron 184.0000064 magnetization
augmentation part 6.1472010 magnetization
Broyden mixing:
rms(total) = 0.74747E-04 rms(broyden)= 0.74672E-04
rms(prec ) = 0.83560E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7213
8.8304 6.8255 4.4793 2.6622 2.3229 2.3229 1.4379 1.4379 1.6313 1.0212
1.0212 1.3131 1.0549 1.0549 0.4358 0.4358 1.1185 1.1185 0.3428 0.7011
0.7011 0.8319 0.8319 0.9096 0.9096 0.9148 0.8093 0.7188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20757.90915498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26236546
PAW double counting = 18937.06459966 -18792.60215149
entropy T*S EENTRO = 0.05025552
eigenvalues EBANDS = -2133.15637560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48008196 eV
energy without entropy = -383.53033748 energy(sigma->0) = -383.49683380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4806028E-05 (-0.2043318E-07)
number of electron 184.0000064 magnetization
augmentation part 6.1472010 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14400.56867388
-Hartree energ DENC = -20757.91171402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26241550
PAW double counting = 18937.09980510 -18792.63737294
entropy T*S EENTRO = 0.05025655
eigenvalues EBANDS = -2133.15385643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48008676 eV
energy without entropy = -383.53034332 energy(sigma->0) = -383.49683895
--------------------------------------------------------------------------------------------------------
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 -57.5776 2 -57.4166 3 -57.9617 4 -57.6517 5 -57.5592
6 -58.0351 7 -93.0585 8 -93.5137 9 -93.0408 10 -92.7702
11 -92.7705 12 -93.1755 13 -93.5855 14 -93.1348 15 -92.8258
16 -92.7920 17 -79.3610 18 -79.6997 19 -80.4272 20 -80.2385
21 -79.5343 22 -79.8160 23 -80.5105 24 -80.3038 25 -71.9686
26 -72.2251 27 -72.2255 28 -71.9404 29 -72.1535 30 -72.3318
31 -41.6972 32 -41.6022 33 -43.4102 34 -41.2146 35 -41.1713
36 -41.2742 37 -41.7583 38 -41.7932 39 -41.7265 40 -44.7604
41 -44.6946 42 -39.7399 43 -39.7380 44 -39.6817 45 -39.7631
46 -39.7148 47 -39.8025 48 -42.9128 49 -42.9395 50 -42.8677
51 -42.9402 52 -41.7858 53 -41.6966 54 -43.5576 55 -41.3959
56 -41.3487 57 -41.4953 58 -41.8239 59 -41.8543 60 -41.8016
61 -44.8268 62 -44.7387 63 -39.9138 64 -39.8400 65 -39.8476
66 -39.8311 67 -39.7347 68 -39.7945 69 -42.9249 70 -42.9218
71 -43.0266 72 -43.0568
E-fermi : -5.1852 XC(G=0): -1.0314 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0723 2.00000
2 -25.0055 2.00000
3 -24.5221 2.00000
4 -24.4502 2.00000
5 -24.1692 2.00000
6 -24.0507 2.00000
7 -23.6604 2.00000
8 -23.5213 2.00000
9 -20.5167 2.00000
10 -20.5151 2.00000
11 -20.3344 2.00000
12 -20.3219 2.00000
13 -19.5484 2.00000
14 -19.5269 2.00000
15 -17.3106 2.00000
16 -17.2234 2.00000
17 -16.8285 2.00000
18 -16.6951 2.00000
19 -16.4204 2.00000
20 -16.2719 2.00000
21 -13.7225 2.00000
22 -13.5910 2.00000
23 -13.3790 2.00000
24 -13.2214 2.00000
25 -12.8022 2.00000
26 -12.7609 2.00000
27 -12.5707 2.00000
28 -12.5107 2.00000
29 -12.2717 2.00000
30 -12.1233 2.00000
31 -11.7138 2.00000
32 -11.6110 2.00000
33 -11.4433 2.00000
34 -11.3390 2.00000
35 -11.3189 2.00000
36 -11.2769 2.00000
37 -10.5630 2.00000
38 -10.5161 2.00000
39 -10.2598 2.00000
40 -10.1715 2.00000
41 -10.0230 2.00000
42 -9.9201 2.00000
43 -9.8624 2.00000
44 -9.7784 2.00000
45 -9.6593 2.00000
46 -9.6449 2.00000
47 -9.5487 2.00000
48 -9.5045 2.00000
49 -9.4411 2.00000
50 -9.3822 2.00000
51 -9.3003 2.00000
52 -9.2069 2.00000
53 -9.1505 2.00000
54 -9.0929 2.00000
55 -9.0754 2.00000
56 -8.9334 2.00000
57 -8.8181 2.00000
58 -8.7069 2.00000
59 -8.6366 2.00000
60 -8.6339 2.00000
61 -8.4834 2.00000
62 -8.4423 2.00000
63 -8.2212 2.00000
64 -8.1805 2.00000
65 -8.1130 2.00000
66 -8.0653 2.00000
67 -7.9196 2.00000
68 -7.9169 2.00000
69 -7.8643 2.00000
70 -7.7850 2.00000
71 -7.5351 2.00000
72 -7.4630 2.00000
73 -7.4445 2.00000
74 -7.3466 2.00000
75 -7.2015 2.00000
76 -7.1139 2.00000
77 -7.0689 2.00000
78 -7.0271 2.00000
79 -6.8841 2.00000
80 -6.8426 2.00000
81 -6.7831 2.00000
82 -6.7224 2.00000
83 -6.7069 2.00000
84 -6.5556 2.00000
85 -6.1037 2.00000
86 -6.0513 2.00000
87 -5.9398 2.00000
88 -5.8850 2.00001
89 -5.3973 2.06064
90 -5.3919 2.05655
91 -5.3457 1.98129
92 -5.3202 1.90151
93 -0.8362 -0.00000
94 -0.7588 -0.00000
95 -0.3753 -0.00000
96 -0.3142 -0.00000
97 -0.1983 -0.00000
98 -0.1105 -0.00000
99 -0.0421 -0.00000
100 -0.0162 -0.00000
101 0.1513 0.00000
102 0.2510 0.00000
103 0.2841 0.00000
104 0.3406 0.00000
105 0.3863 0.00000
106 0.4060 0.00000
107 0.5228 0.00000
108 0.5342 0.00000
109 0.5577 0.00000
110 0.6150 0.00000
111 0.6458 0.00000
112 0.6705 0.00000
113 0.6807 0.00000
114 0.7050 0.00000
115 0.7549 0.00000
116 0.7831 0.00000
117 0.8059 0.00000
118 0.8218 0.00000
119 0.8406 0.00000
120 0.8579 0.00000
121 0.9110 0.00000
122 0.9228 0.00000
123 0.9375 0.00000
124 1.0517 0.00000
125 1.0679 0.00000
126 1.0845 0.00000
127 1.0946 0.00000
128 1.1181 0.00000
129 1.1609 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.005 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.005 8.445 -0.003 0.005 -18.661 0.005 -0.010
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.652 0.003
0.004 0.005 0.005 -0.002 8.434 -0.010 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.255 -3.074 0.101 0.202 -0.037 0.015 0.031 -0.006
-3.074 1.330 -0.076 -0.159 0.036 -0.008 -0.017 0.004
0.101 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.005 0.001 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4983.35930 3988.37769 5428.81886 642.67827 -455.74325 1340.51440
Hartree 6962.52821 6120.12620 7675.26041 545.45605 -385.19345 1294.42846
E(xc) -723.86742 -724.15820 -723.96248 0.26043 -0.30148 -0.07991
Local -13936.92459-12097.54754-15072.03788 -1180.89690 819.57790 -2637.33558
n-local -65.32854 -62.82273 -64.52303 -0.07155 -0.08040 -1.45063
augment 10.93643 10.19531 10.06768 -0.34695 1.44746 -0.04037
Kinetic 2746.35762 2742.19313 2722.32479 -6.62958 20.36414 4.39502
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1762486 -10.8734076 -11.2889041 0.4497684 0.0709192 0.4313904
in kB -1.8115728 -1.9356808 -2.0096474 0.0800676 0.0126250 0.0767960
external PRESSURE = -1.9189670 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
-----------------------------------------------------------------------------------------------
0.977E+02 -.312E+02 -.107E+03 -.966E+02 0.299E+02 0.103E+03 -.116E+01 0.135E+01 0.328E+01 -.920E-04 0.148E-04 -.224E-05
0.567E+02 0.183E+03 0.273E+02 -.564E+02 -.180E+03 -.270E+02 -.323E+00 -.302E+01 -.286E+00 -.178E-04 -.820E-04 -.850E-04
0.154E+03 0.112E+03 0.249E+02 -.152E+03 -.109E+03 -.246E+02 -.167E+01 -.259E+01 -.248E+00 -.667E-04 0.916E-05 -.522E-05
-.131E+03 -.302E+02 -.104E+03 0.128E+03 0.305E+02 0.102E+03 0.262E+01 -.225E+00 0.258E+01 -.277E-04 -.347E-04 -.975E-05
0.728E+02 -.607E+02 -.968E+02 -.699E+02 0.602E+02 0.957E+02 -.288E+01 0.456E+00 0.111E+01 -.538E-05 -.428E-04 -.730E-04
0.532E+02 -.150E+03 -.628E+02 -.510E+02 0.148E+03 0.616E+02 -.220E+01 0.167E+01 0.124E+01 0.151E-04 -.753E-04 0.481E-04
0.830E+02 0.548E+02 -.129E+01 -.852E+02 -.566E+02 -.253E+00 0.222E+01 0.182E+01 0.155E+01 -.186E-04 -.171E-04 -.721E-04
0.116E+03 0.229E+02 -.212E+02 -.116E+03 -.258E+02 0.229E+02 0.150E+00 0.287E+01 -.169E+01 -.430E-04 -.288E-04 0.109E-04
-.229E+02 -.160E+03 0.257E+02 0.246E+02 0.162E+03 -.270E+02 -.165E+01 -.245E+01 0.126E+01 0.212E-03 0.151E-03 -.199E-03
-.487E+02 0.975E+02 0.767E+02 0.502E+02 -.982E+02 -.775E+02 -.155E+01 0.656E+00 0.848E+00 0.406E-03 0.331E-03 -.332E-04
0.164E+02 0.163E+03 -.766E+02 -.166E+02 -.165E+03 0.779E+02 0.206E+00 0.218E+01 -.135E+01 0.483E-03 -.343E-03 -.608E-03
-.374E+02 -.502E+02 -.466E+02 0.356E+02 0.531E+02 0.473E+02 0.182E+01 -.292E+01 -.719E+00 -.219E-04 -.742E-04 0.183E-04
-.406E+02 -.894E+02 -.558E+02 0.387E+02 0.890E+02 0.584E+02 0.192E+01 0.401E+00 -.263E+01 -.484E-04 -.102E-03 0.366E-04
-.209E+03 0.102E+03 0.503E+02 0.211E+03 -.105E+03 -.518E+02 -.197E+01 0.219E+01 0.149E+01 -.985E-04 -.150E-03 -.225E-05
0.528E+02 0.101E+03 0.882E+02 -.547E+02 -.101E+03 -.899E+02 0.189E+01 0.429E+00 0.164E+01 0.206E-03 -.163E-04 0.836E-04
0.746E+02 0.111E+03 -.101E+03 -.760E+02 -.112E+03 0.103E+03 0.141E+01 0.184E+00 -.191E+01 0.152E-03 0.584E-05 -.224E-03
-.862E+02 -.627E+02 0.262E+03 0.122E+03 0.594E+02 -.272E+03 -.358E+02 0.331E+01 0.106E+02 0.336E-04 0.195E-06 -.110E-03
0.752E+02 -.566E+02 -.103E+03 -.821E+02 0.538E+02 0.121E+03 0.692E+01 0.280E+01 -.176E+02 -.112E-03 0.978E-04 -.292E-03
0.641E+02 -.112E+03 0.243E+03 -.303E+02 0.103E+03 -.241E+03 -.338E+02 0.875E+01 -.163E+01 -.625E-04 -.310E-04 -.692E-04
0.233E+03 -.228E+03 -.525E+02 -.217E+03 0.261E+03 0.441E+02 -.159E+02 -.332E+02 0.836E+01 -.117E-03 -.758E-04 0.101E-03
-.297E+02 0.205E+02 0.292E+03 0.136E+02 -.490E+02 -.310E+03 0.161E+02 0.285E+02 0.182E+02 0.991E-05 -.590E-04 -.119E-04
-.208E+03 0.462E+02 -.826E+02 0.213E+03 -.445E+02 0.972E+02 -.543E+01 -.170E+01 -.146E+02 -.465E-04 -.198E-03 -.546E-04
-.865E+02 -.118E+03 0.251E+03 0.763E+02 0.851E+02 -.256E+03 0.103E+02 0.329E+02 0.560E+01 0.848E-05 -.598E-04 -.779E-04
-.309E+03 -.173E+03 -.277E+02 0.335E+03 0.159E+03 0.432E+01 -.263E+02 0.138E+02 0.234E+02 -.128E-03 -.917E-04 0.666E-04
-.543E+01 0.505E+02 -.775E+01 0.522E+01 -.521E+02 0.834E+01 0.163E+00 0.155E+01 -.578E+00 0.567E-03 0.111E-03 -.463E-03
0.970E+02 0.414E+02 -.203E+03 -.959E+02 -.567E+02 0.206E+03 -.111E+01 0.153E+02 -.322E+01 0.898E-04 0.337E-03 -.835E-04
0.116E+02 -.124E+03 0.724E+02 -.262E+02 0.125E+03 -.782E+02 0.146E+02 -.101E+01 0.571E+01 -.445E-04 0.251E-03 -.198E-03
-.393E+02 0.129E+03 0.256E+00 0.382E+02 -.129E+03 0.128E+00 0.112E+01 0.626E+00 -.413E+00 0.114E-03 -.985E-04 -.624E-04
-.676E+02 0.791E+02 -.211E+03 0.542E+02 -.845E+02 0.217E+03 0.133E+02 0.531E+01 -.605E+01 0.593E-04 -.755E-05 -.225E-03
-.729E+02 0.183E+03 0.100E+03 0.590E+02 -.184E+03 -.106E+03 0.138E+02 0.112E+01 0.588E+01 -.198E-04 0.142E-03 0.904E-04
0.439E+02 0.277E+02 -.719E+02 -.455E+02 -.304E+02 0.761E+02 0.163E+01 0.269E+01 -.421E+01 -.346E-04 0.211E-05 0.112E-04
0.894E+01 -.738E+02 -.427E+02 -.780E+01 0.787E+02 0.444E+02 -.114E+01 -.485E+01 -.178E+01 -.185E-04 0.166E-04 0.713E-05
0.450E+02 -.473E+02 0.772E+02 -.512E+02 0.507E+02 -.811E+02 0.612E+01 -.344E+01 0.392E+01 -.139E-06 0.729E-06 -.154E-04
0.265E+02 0.632E+02 -.495E+02 -.272E+02 -.655E+02 0.543E+02 0.722E+00 0.230E+01 -.482E+01 -.783E-05 -.227E-04 -.297E-04
-.364E+02 0.600E+02 0.338E+02 0.410E+02 -.619E+02 -.358E+02 -.466E+01 0.190E+01 0.197E+01 -.481E-06 -.243E-04 -.166E-04
0.493E+02 0.582E+02 0.412E+02 -.532E+02 -.599E+02 -.445E+02 0.386E+01 0.170E+01 0.328E+01 0.512E-05 -.153E-04 -.900E-05
0.717E+02 0.143E+02 0.469E+02 -.755E+02 -.137E+02 -.505E+02 0.388E+01 -.560E+00 0.367E+01 -.193E-04 0.258E-05 -.983E-05
0.565E+02 0.405E+02 -.475E+02 -.588E+02 -.423E+02 0.520E+02 0.228E+01 0.178E+01 -.450E+01 -.207E-04 0.229E-05 0.164E-04
0.293E+01 0.677E+02 0.277E+02 0.311E+00 -.717E+02 -.294E+02 -.325E+01 0.394E+01 0.175E+01 -.428E-05 -.716E-05 -.850E-05
0.643E+02 -.603E+02 0.932E+02 -.690E+02 0.643E+02 -.989E+02 0.460E+01 -.402E+01 0.566E+01 -.139E-04 -.140E-05 -.182E-04
0.113E+03 0.461E+00 -.448E+02 -.121E+03 -.236E+01 0.482E+02 0.739E+01 0.189E+01 -.335E+01 -.398E-04 -.156E-04 0.301E-04
-.119E+02 -.345E+02 0.488E+02 0.129E+02 0.353E+02 -.517E+02 -.103E+01 -.866E+00 0.286E+01 0.688E-04 0.286E-04 -.185E-04
0.834E+01 -.627E+02 -.273E+02 -.840E+01 0.652E+02 0.292E+02 0.554E-01 -.245E+01 -.190E+01 0.509E-04 0.646E-04 -.283E-04
-.126E+02 0.407E+02 -.871E+01 0.141E+02 -.428E+02 0.103E+02 -.149E+01 0.209E+01 -.161E+01 0.615E-04 0.312E-04 -.314E-04
-.647E+01 0.233E+02 0.567E+02 0.658E+01 -.241E+02 -.597E+02 -.144E+00 0.754E+00 0.299E+01 0.599E-04 0.399E-04 0.206E-04
0.262E+02 0.599E+02 -.163E+01 -.281E+02 -.620E+02 0.384E+00 0.194E+01 0.205E+01 0.126E+01 0.118E-04 -.940E-04 -.983E-04
-.165E+02 0.439E+02 -.317E+02 0.190E+02 -.454E+02 0.330E+02 -.248E+01 0.146E+01 -.123E+01 0.130E-03 -.626E-04 -.469E-04
0.861E+02 -.191E+02 -.261E+02 -.928E+02 0.214E+02 0.249E+02 0.673E+01 -.224E+01 0.114E+01 -.385E-03 0.158E-03 -.645E-04
-.184E+02 -.434E+02 -.787E+02 0.218E+02 0.476E+02 0.834E+02 -.338E+01 -.423E+01 -.473E+01 0.213E-03 0.279E-03 0.268E-03
-.427E+02 -.369E+02 0.678E+02 0.477E+02 0.389E+02 -.725E+02 -.506E+01 -.199E+01 0.466E+01 -.125E-03 -.410E-04 0.115E-03
0.142E+01 -.546E+02 -.596E+02 -.397E+00 0.577E+02 0.659E+02 -.106E+01 -.317E+01 -.636E+01 0.101E-05 -.671E-04 -.192E-03
-.206E+02 -.105E+02 -.859E+02 0.201E+02 0.106E+02 0.911E+02 0.596E+00 -.808E-01 -.523E+01 -.583E-05 -.283E-05 -.506E-05
-.942E+02 0.160E+02 -.769E+01 0.991E+02 -.178E+02 0.685E+01 -.491E+01 0.181E+01 0.848E+00 -.191E-04 -.101E-04 -.464E-05
-.373E+02 -.622E+02 0.754E+02 0.403E+02 0.690E+02 -.783E+02 -.306E+01 -.679E+01 0.295E+01 0.738E-05 0.490E-05 -.162E-04
0.137E+02 -.498E+01 -.822E+02 -.138E+02 0.404E+01 0.875E+02 0.771E-01 0.954E+00 -.530E+01 0.657E-05 0.404E-06 -.302E-04
0.391E+02 0.257E+02 0.399E+01 -.423E+02 -.295E+02 -.630E+01 0.311E+01 0.380E+01 0.235E+01 -.254E-05 0.804E-05 -.294E-04
0.402E+02 -.658E+02 -.101E+02 -.424E+02 0.706E+02 0.926E+01 0.221E+01 -.478E+01 0.879E+00 0.421E-05 -.368E-04 -.105E-04
0.109E+02 -.820E+02 0.140E+02 -.111E+02 0.870E+02 -.161E+02 0.169E+00 -.492E+01 0.213E+01 0.226E-05 -.209E-04 0.892E-05
0.401E+01 -.356E+02 -.735E+02 -.377E+01 0.362E+02 0.788E+02 -.230E+00 -.559E+00 -.532E+01 0.251E-05 -.154E-04 0.273E-04
0.618E+02 -.152E+02 -.401E+00 -.666E+02 0.128E+02 -.698E+00 0.475E+01 0.231E+01 0.110E+01 -.120E-05 -.231E-04 0.583E-05
-.351E+02 -.891E+02 0.869E+02 0.371E+02 0.954E+02 -.919E+02 -.199E+01 -.628E+01 0.504E+01 0.662E-05 0.495E-05 -.360E-04
-.375E+02 -.901E+02 -.713E+02 0.378E+02 0.961E+02 0.770E+02 -.346E+00 -.601E+01 -.570E+01 -.148E-04 0.793E-05 0.429E-04
-.469E+02 0.151E+02 0.514E+02 0.476E+02 -.152E+02 -.544E+02 -.721E+00 0.152E+00 0.298E+01 -.105E-04 -.242E-04 0.167E-04
-.716E+02 0.257E+02 -.192E+02 0.740E+02 -.266E+02 0.209E+02 -.243E+01 0.838E+00 -.171E+01 -.229E-04 -.193E-04 -.172E-04
0.369E+02 0.443E+02 0.974E-02 -.396E+02 -.457E+02 0.982E+00 0.263E+01 0.134E+01 -.984E+00 0.504E-04 0.139E-04 -.407E-05
0.648E+01 0.168E+01 0.526E+02 -.702E+01 0.107E+00 -.551E+02 0.541E+00 -.178E+01 0.249E+01 0.298E-04 -.145E-04 0.372E-04
0.364E+02 -.228E+01 -.284E+02 -.387E+02 0.428E+01 0.286E+02 0.232E+01 -.201E+01 -.203E+00 0.481E-04 -.651E-05 -.363E-04
0.180E+02 0.575E+02 -.251E+02 -.191E+02 -.603E+02 0.255E+02 0.109E+01 0.286E+01 -.388E+00 0.395E-04 0.182E-04 -.479E-04
-.287E+02 -.580E+02 -.552E+02 0.300E+02 0.649E+02 0.569E+02 -.132E+01 -.690E+01 -.166E+01 0.422E-05 -.997E-05 -.366E-04
-.761E+02 0.573E+02 -.450E+02 0.818E+02 -.615E+02 0.465E+02 -.568E+01 0.415E+01 -.148E+01 -.201E-05 0.784E-05 -.476E-04
-.704E+02 0.118E+02 0.649E+02 0.755E+02 -.103E+02 -.696E+02 -.513E+01 -.152E+01 0.477E+01 -.668E-04 0.866E-05 0.865E-04
-.351E+02 0.835E+02 -.328E+02 0.371E+02 -.889E+02 0.371E+02 -.194E+01 0.541E+01 -.430E+01 -.272E-04 0.108E-03 -.425E-04
-----------------------------------------------------------------------------------------------
0.379E+02 -.577E+02 -.319E+02 -.270E-12 0.483E-12 -.249E-12 -.379E+02 0.577E+02 0.319E+02 0.135E-02 0.136E-03 -.276E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.31290 10.55526 4.77449 -0.000881 -0.003815 -0.000942
7.86993 7.94914 4.04568 -0.005048 -0.002922 0.000921
3.96485 9.13054 3.29582 -0.001738 -0.004299 0.001005
19.50728 12.76685 7.41326 0.026974 0.011389 -0.004778
16.62842 11.61300 7.46570 0.002912 -0.055601 0.014752
17.99593 15.50529 7.41003 0.004413 0.004553 -0.011155
7.92824 9.81251 4.14766 0.015420 0.003285 0.002266
4.91229 10.72414 3.56098 -0.007997 -0.001859 -0.001617
10.67089 10.80208 5.29124 -0.007644 -0.029848 -0.013060
13.33240 9.50427 5.28335 0.025460 -0.034674 0.032082
11.10270 8.45514 7.15888 0.005133 0.011061 -0.037779
18.32567 11.49048 6.70611 0.012085 -0.026367 0.002559
19.42603 14.49783 6.73856 -0.019575 -0.012506 0.003015
19.22114 8.43253 6.64382 0.023999 0.000205 0.000340
17.27192 6.40623 5.58433 0.014213 0.025468 0.010755
17.11838 7.32150 8.51073 0.019552 -0.004371 0.039925
8.30318 10.46556 2.67540 0.013227 -0.016084 0.009905
9.12617 10.22350 5.21136 -0.001776 0.011241 -0.002342
5.64460 11.24272 2.14603 0.016612 -0.015807 0.029296
3.85124 11.94350 3.97064 0.029968 0.019623 -0.013931
18.22403 11.65518 5.06123 0.005498 0.029635 0.016837
18.91263 9.99192 7.06116 0.010055 0.027320 0.003533
19.30319 14.27723 5.08184 0.006584 0.017344 -0.008571
20.85086 15.32760 6.97382 0.034014 0.062966 0.026767
11.70971 9.53969 5.91460 -0.041323 -0.010673 0.003433
10.22814 9.21131 8.43920 -0.032317 -0.000465 -0.014586
13.95725 11.11296 5.35074 0.054002 0.033341 -0.028937
17.85858 7.39154 6.91391 -0.005255 -0.010470 -0.029222
18.17578 7.69818 9.81546 -0.055385 -0.047830 -0.043170
18.32070 5.15137 5.02359 0.030310 0.018482 -0.034332
5.96379 9.98341 5.65163 0.001633 0.005656 0.000501
6.54954 11.57202 5.13607 0.000453 -0.003587 -0.002919
7.54142 10.87899 2.21818 -0.014175 -0.001691 -0.006183
7.71410 7.48777 5.03213 -0.004962 -0.001898 0.006567
8.82115 7.56805 3.64424 0.001218 -0.003612 -0.001854
7.06671 7.60997 3.37393 -0.001724 -0.006601 -0.000902
3.16966 9.25635 2.54487 0.000291 -0.001235 0.000617
3.49758 8.77743 4.22903 0.002977 0.004990 -0.007900
4.63515 8.33256 2.94181 -0.006456 0.000501 0.001396
5.08904 11.70475 1.49975 -0.025967 0.021390 -0.026759
2.99966 11.69509 4.35862 -0.034973 -0.017500 0.017154
11.16485 11.20047 3.94455 -0.007600 0.006631 -0.008831
10.63896 11.97721 6.20807 -0.005400 0.009097 0.012422
14.06880 8.47065 6.08377 -0.011823 0.034194 -0.034716
13.40434 9.14339 3.83778 -0.029984 -0.039630 -0.033984
10.16014 7.47222 6.55188 -0.004371 -0.006122 0.009594
12.28968 7.77126 7.74359 -0.003075 0.001029 0.005257
9.27954 9.54133 8.27202 0.022002 -0.012120 0.003478
10.70712 9.82174 9.09720 0.003919 0.008994 0.010267
14.68710 11.38897 4.69423 -0.035763 -0.011690 0.001521
14.11812 11.55278 6.25452 -0.039537 0.023192 -0.017073
19.37478 12.79296 8.50820 0.029955 0.014255 0.011756
20.52956 12.39488 7.22701 0.038405 0.017118 0.009549
18.60563 12.49407 4.72396 -0.024920 -0.030352 0.020917
16.62387 11.42396 8.54924 0.047070 0.018925 0.000034
15.99768 10.84965 6.98854 -0.061069 -0.009906 0.039616
16.17757 12.59954 7.28130 -0.019273 0.013577 0.007133
17.97328 16.51437 6.96934 0.001786 -0.009193 0.002936
18.05807 15.61616 8.50436 0.006547 -0.000051 -0.008414
17.03262 15.02359 7.18392 0.004172 -0.000890 -0.003538
19.53644 15.02752 4.51195 -0.002272 -0.013164 0.005191
20.86239 16.02593 7.64652 0.000027 -0.018739 -0.021676
19.56556 8.33326 5.19199 0.003014 -0.005850 0.002007
20.39703 8.02520 7.46601 -0.003627 -0.011171 -0.002981
16.01937 5.76688 6.07659 -0.011713 -0.002496 0.007913
17.02627 7.26275 4.39032 0.002537 0.005046 0.002518
16.00059 8.30686 8.60799 0.000981 -0.007542 -0.000717
16.60566 5.93086 8.68532 0.007107 0.006134 -0.001059
18.37163 8.66965 10.03669 0.013306 0.056553 0.015548
18.98636 7.11747 10.01275 0.023200 -0.012250 0.005799
19.05929 5.37183 4.35813 -0.031877 -0.008783 0.024391
18.60520 4.39326 5.63951 -0.001531 -0.009525 0.002455
-----------------------------------------------------------------------------------
total drift: 0.004832 -0.022348 -0.004617
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4800867634 eV
energy without entropy= -383.5303433159 energy(sigma->0) = -383.49683895
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.496 0.013 2.181
5 0.673 1.509 0.017 2.199
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.949
9 0.678 0.961 0.266 1.904
10 0.679 0.985 0.239 1.903
11 0.679 0.981 0.235 1.895
12 0.666 0.963 0.337 1.966
13 0.672 0.960 0.319 1.950
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.235 1.895
16 0.679 0.979 0.236 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.948 0.010 4.202
22 1.234 2.978 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.195 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.966 2.232 0.014 3.212
28 0.975 2.194 0.006 3.175
29 0.961 2.241 0.014 3.217
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 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 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.166
70 0.161 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.78 3.03 91.92
total amount of memory used by VASP MPI-rank0 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 717.152
User time (sec): 644.494
System time (sec): 72.658
Elapsed time (sec): 718.799
Maximum memory used (kb): 1303776.
Average memory used (kb): N/A
Minor page faults: 393609
Major page faults: 0
Voluntary context switches: 13100