iterations/neb0_image01_iter58_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 10:11:11
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 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.254 0.398 0.257- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.89
5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.257 0.492 0.263- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.156 0.537 0.224- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.74
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.618 0.573 0.460- 22 1.65 21 1.65 5 1.87 4 1.89
13 0.655 0.724 0.462- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.649 0.421 0.456- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.584 0.319 0.385- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.524 0.165- 33 0.98 7 1.65
18 0.297 0.512 0.333- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.121 0.598 0.253- 41 0.97 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.65
22 0.639 0.499 0.485- 14 1.64 12 1.65
23 0.652 0.712 0.351- 61 0.97 13 1.68
24 0.703 0.766 0.477- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.74 11 1.76
26 0.333 0.462 0.550- 49 1.02 48 1.02 11 1.73
27 0.460 0.556 0.347- 50 1.01 51 1.02 10 1.73
28 0.603 0.368 0.474- 14 1.74 15 1.76 16 1.76
29 0.613 0.383 0.668- 69 1.02 70 1.02 16 1.72
30 0.618 0.257 0.348- 72 1.01 71 1.02 15 1.72
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.329- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.375 0.323- 2 1.10
35 0.286 0.379 0.230- 2 1.10
36 0.227 0.382 0.212- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.108 0.441 0.269- 3 1.10
39 0.146 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.97
42 0.365 0.562 0.250- 9 1.49
43 0.346 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.423- 11 1.49
47 0.402 0.390 0.503- 11 1.49
48 0.301 0.478 0.538- 26 1.02
49 0.349 0.493 0.593- 26 1.02
50 0.482 0.571 0.301- 27 1.01
51 0.466 0.579 0.407- 27 1.02
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.619 0.494- 4 1.10
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.542 0.477- 5 1.10
57 0.546 0.629 0.497- 5 1.10
58 0.607 0.825 0.477- 6 1.10
59 0.610 0.780 0.579- 6 1.10
60 0.575 0.750 0.492- 6 1.10
61 0.660 0.750 0.313- 23 0.97
62 0.703 0.801 0.523- 24 0.97
63 0.660 0.415 0.360- 14 1.50
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.288 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.413 0.587- 16 1.49
68 0.562 0.294 0.591- 16 1.49
69 0.620 0.432 0.681- 29 1.02
70 0.641 0.355 0.681- 29 1.02
71 0.643 0.267 0.302- 30 1.02
72 0.627 0.218 0.388- 30 1.01
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)
0.202739660 0.529220760 0.304992350
0.254250520 0.398446480 0.257073700
0.124097960 0.458092420 0.207031240
0.657742230 0.637419510 0.507124720
0.561016730 0.578771230 0.508925620
0.607620750 0.774209930 0.506188400
0.256538680 0.491630150 0.263315630
0.155905480 0.537473640 0.224493250
0.348085140 0.541160740 0.339860410
0.437314030 0.476778330 0.341076370
0.362438830 0.424378500 0.464077310
0.618308680 0.573053420 0.459971570
0.655359760 0.723915180 0.461720180
0.648698290 0.420616310 0.456361990
0.583547850 0.319436600 0.385001910
0.578414770 0.364039860 0.580188620
0.268751090 0.523637900 0.164729540
0.296845880 0.511776800 0.333400700
0.180070510 0.563174190 0.129705970
0.120745110 0.598480710 0.253206430
0.615984770 0.580915720 0.350323580
0.638559170 0.498621500 0.484533290
0.652472870 0.712243430 0.351286420
0.702653740 0.766337550 0.477346030
0.382952700 0.478914520 0.382018370
0.332933970 0.461537250 0.549641750
0.459755980 0.556068740 0.347241330
0.603231840 0.368484960 0.473784730
0.613410970 0.383439300 0.667527340
0.618158360 0.256529450 0.347612680
0.190988190 0.501069190 0.363753340
0.210658130 0.580150030 0.328727740
0.243561200 0.545207940 0.134765780
0.248992460 0.375337610 0.322835660
0.285937970 0.379184170 0.230365340
0.227448400 0.381568390 0.212245650
0.097692990 0.464727150 0.156919430
0.108388810 0.440738490 0.269185930
0.146176700 0.417896920 0.183468690
0.161538970 0.586897990 0.087276320
0.092316130 0.585622610 0.278050100
0.364701860 0.561791400 0.250351280
0.346485630 0.600054320 0.400889950
0.461024770 0.423689220 0.392946060
0.439161590 0.459624920 0.244374020
0.331075230 0.375115760 0.423324770
0.401946020 0.389812590 0.503373240
0.301241150 0.477721100 0.537908150
0.348540690 0.492654220 0.593221540
0.482261540 0.571301930 0.301207930
0.465602710 0.578741640 0.407064460
0.653937860 0.638950330 0.580268690
0.691826280 0.618984930 0.493973060
0.628327610 0.623092810 0.327886200
0.560715590 0.569382130 0.581227330
0.539026070 0.541529440 0.477418000
0.546319170 0.628507890 0.497359020
0.606762900 0.824742090 0.477283890
0.610043340 0.779608840 0.579097560
0.575430320 0.750187480 0.491927000
0.659731370 0.749999660 0.313264530
0.703020130 0.800503460 0.523332310
0.660204010 0.415483880 0.359611360
0.687842080 0.399681630 0.511200110
0.541586560 0.287810870 0.418173740
0.575382690 0.362198300 0.305588520
0.540768340 0.412556130 0.586743610
0.561925860 0.294237950 0.591441610
0.619913340 0.432177200 0.681273260
0.640636720 0.354680370 0.680632910
0.642516480 0.267248430 0.302496970
0.627413670 0.218026650 0.387591800
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)
0.20273966 0.52922076 0.30499235
0.25425052 0.39844648 0.25707370
0.12409796 0.45809242 0.20703124
0.65774223 0.63741951 0.50712472
0.56101673 0.57877123 0.50892562
0.60762075 0.77420993 0.50618840
0.25653868 0.49163015 0.26331563
0.15590548 0.53747364 0.22449325
0.34808514 0.54116074 0.33986041
0.43731403 0.47677833 0.34107637
0.36243883 0.42437850 0.46407731
0.61830868 0.57305342 0.45997157
0.65535976 0.72391518 0.46172018
0.64869829 0.42061631 0.45636199
0.58354785 0.31943660 0.38500191
0.57841477 0.36403986 0.58018862
0.26875109 0.52363790 0.16472954
0.29684588 0.51177680 0.33340070
0.18007051 0.56317419 0.12970597
0.12074511 0.59848071 0.25320643
0.61598477 0.58091572 0.35032358
0.63855917 0.49862150 0.48453329
0.65247287 0.71224343 0.35128642
0.70265374 0.76633755 0.47734603
0.38295270 0.47891452 0.38201837
0.33293397 0.46153725 0.54964175
0.45975598 0.55606874 0.34724133
0.60323184 0.36848496 0.47378473
0.61341097 0.38343930 0.66752734
0.61815836 0.25652945 0.34761268
0.19098819 0.50106919 0.36375334
0.21065813 0.58015003 0.32872774
0.24356120 0.54520794 0.13476578
0.24899246 0.37533761 0.32283566
0.28593797 0.37918417 0.23036534
0.22744840 0.38156839 0.21224565
0.09769299 0.46472715 0.15691943
0.10838881 0.44073849 0.26918593
0.14617670 0.41789692 0.18346869
0.16153897 0.58689799 0.08727632
0.09231613 0.58562261 0.27805010
0.36470186 0.56179140 0.25035128
0.34648563 0.60005432 0.40088995
0.46102477 0.42368922 0.39294606
0.43916159 0.45962492 0.24437402
0.33107523 0.37511576 0.42332477
0.40194602 0.38981259 0.50337324
0.30124115 0.47772110 0.53790815
0.34854069 0.49265422 0.59322154
0.48226154 0.57130193 0.30120793
0.46560271 0.57874164 0.40706446
0.65393786 0.63895033 0.58026869
0.69182628 0.61898493 0.49397306
0.62832761 0.62309281 0.32788620
0.56071559 0.56938213 0.58122733
0.53902607 0.54152944 0.47741800
0.54631917 0.62850789 0.49735902
0.60676290 0.82474209 0.47728389
0.61004334 0.77960884 0.57909756
0.57543032 0.75018748 0.49192700
0.65973137 0.74999966 0.31326453
0.70302013 0.80050346 0.52333231
0.66020401 0.41548388 0.35961136
0.68784208 0.39968163 0.51120011
0.54158656 0.28781087 0.41817374
0.57538269 0.36219830 0.30558852
0.54076834 0.41255613 0.58674361
0.56192586 0.29423795 0.59144161
0.61991334 0.43217720 0.68127326
0.64063672 0.35468037 0.68063291
0.64251648 0.26724843 0.30249697
0.62741367 0.21802665 0.38759180
position of ions in cartesian coordinates (Angst):
6.08218980 10.58441520 4.57488525
7.62751560 7.96892960 3.85610550
3.72293880 9.16184840 3.10546860
19.73226690 12.74839020 7.60687080
16.83050190 11.57542460 7.63388430
18.22862250 15.48419860 7.59282600
7.69616040 9.83260300 3.94973445
4.67716440 10.74947280 3.36739875
10.44255420 10.82321480 5.09790615
13.11942090 9.53556660 5.11614555
10.87316490 8.48757000 6.96115965
18.54926040 11.46106840 6.89957355
19.66079280 14.47830360 6.92580270
19.46094870 8.41232620 6.84542985
17.50643550 6.38873200 5.77502865
17.35244310 7.28079720 8.70282930
8.06253270 10.47275800 2.47094310
8.90537640 10.23553600 5.00101050
5.40211530 11.26348380 1.94558955
3.62235330 11.96961420 3.79809645
18.47954310 11.61831440 5.25485370
19.15677510 9.97243000 7.26799935
19.57418610 14.24486860 5.26929630
21.07961220 15.32675100 7.16019045
11.48858100 9.57829040 5.73027555
9.98801910 9.23074500 8.24462625
13.79267940 11.12137480 5.20861995
18.09695520 7.36969920 7.10677095
18.40232910 7.66878600 10.01291010
18.54475080 5.13058900 5.21419020
5.72964570 10.02138380 5.45630010
6.31974390 11.60300060 4.93091610
7.30683600 10.90415880 2.02148670
7.46977380 7.50675220 4.84253490
8.57813910 7.58368340 3.45548010
6.82345200 7.63136780 3.18368475
2.93078970 9.29454300 2.35379145
3.25166430 8.81476980 4.03778895
4.38530100 8.35793840 2.75203035
4.84616910 11.73795980 1.30914480
2.76948390 11.71245220 4.17075150
10.94105580 11.23582800 3.75526920
10.39456890 12.00108640 6.01334925
13.83074310 8.47378440 5.89419090
13.17484770 9.19249840 3.66561030
9.93225690 7.50231520 6.34987155
12.05838060 7.79625180 7.55059860
9.03723450 9.55442200 8.06862225
10.45622070 9.85308440 8.89832310
14.46784620 11.42603860 4.51811895
13.96808130 11.57483280 6.10596690
19.61813580 12.77900660 8.70403035
20.75478840 12.37969860 7.40959590
18.84982830 12.46185620 4.91829300
16.82146770 11.38764260 8.71840995
16.17078210 10.83058880 7.16127000
16.38957510 12.57015780 7.46038530
18.20288700 16.49484180 7.15925835
18.30130020 15.59217680 8.68646340
17.26290960 15.00374960 7.37890500
19.79194110 14.99999320 4.69896795
21.09060390 16.01006920 7.84998465
19.80612030 8.30967760 5.39417040
20.63526240 7.99363260 7.66800165
16.24759680 5.75621740 6.27260610
17.26148070 7.24396600 4.58382780
16.22305020 8.25112260 8.80115415
16.85777580 5.88475900 8.87162415
18.59740020 8.64354400 10.21909890
19.21910160 7.09360740 10.20949365
19.27549440 5.34496860 4.53745455
18.82241010 4.36053300 5.81387700
--------------------------------------------------------------------------------------------------------
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 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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 2383
Maximum index for augmentation-charges 1420 (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) : 0.1447590E+04 (-0.4419248E+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 = 13787.77741057
-Hartree energ DENC = -19306.22417860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71706665
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01969162
eigenvalues EBANDS = -1103.54968462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.59025780 eV
energy without entropy = 1447.57056618 energy(sigma->0) = 1447.58369392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223552E+04 (-0.1146493E+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 = 13787.77741057
-Hartree energ DENC = -19306.22417860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71706665
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03438451
eigenvalues EBANDS = -2327.11648249
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.03815282 eV
energy without entropy = 224.00376831 energy(sigma->0) = 224.02669132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872218E+03 (-0.5837668E+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 = 13787.77741057
-Hartree energ DENC = -19306.22417860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71706665
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03126146
eigenvalues EBANDS = -2914.33513469
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.18362242 eV
energy without entropy = -363.21488388 energy(sigma->0) = -363.19404291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7034441E+02 (-0.7007249E+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 = 13787.77741057
-Hartree energ DENC = -19306.22417860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71706665
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03897530
eigenvalues EBANDS = -2984.68725556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52802946 eV
energy without entropy = -433.56700475 energy(sigma->0) = -433.54102122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1572684E+01 (-0.1570185E+01)
number of electron 184.0000049 magnetization
augmentation part 8.2891990 magnetization
Broyden mixing:
rms(total) = 0.42620E+01 rms(broyden)= 0.42596E+01
rms(prec ) = 0.44222E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -19306.22417860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.71706665
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03911871
eigenvalues EBANDS = -2986.26008280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.10071328 eV
energy without entropy = -435.13983199 energy(sigma->0) = -435.11375285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4600649E+02 (-0.1483088E+02)
number of electron 184.0000037 magnetization
augmentation part 6.3940305 magnetization
Broyden mixing:
rms(total) = 0.20806E+01 rms(broyden)= 0.20798E+01
rms(prec ) = 0.21190E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -19735.10056138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04533173
PAW double counting = 10122.20480475 -9976.71499543
entropy T*S EENTRO = 0.04771180
eigenvalues EBANDS = -2531.59563054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09422290 eV
energy without entropy = -389.14193470 energy(sigma->0) = -389.11012683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3470457E+01 (-0.1329714E+01)
number of electron 184.0000035 magnetization
augmentation part 6.1011931 magnetization
Broyden mixing:
rms(total) = 0.10407E+01 rms(broyden)= 0.10404E+01
rms(prec ) = 0.10659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2874 1.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -19877.62099151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.26314656
PAW double counting = 15016.03158854 -14871.26122882
entropy T*S EENTRO = 0.03003834
eigenvalues EBANDS = -2393.08543514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62376587 eV
energy without entropy = -385.65380421 energy(sigma->0) = -385.63377865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1468325E+01 (-0.2271079E+00)
number of electron 184.0000036 magnetization
augmentation part 6.1976225 magnetization
Broyden mixing:
rms(total) = 0.43355E+00 rms(broyden)= 0.43348E+00
rms(prec ) = 0.45299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.2712 1.0740 1.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -19950.67709819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.25096946
PAW double counting = 17228.63651207 -17084.07680193
entropy T*S EENTRO = 0.03415474
eigenvalues EBANDS = -2322.34229297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15544066 eV
energy without entropy = -384.18959540 energy(sigma->0) = -384.16682557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5489576E+00 (-0.1589054E+00)
number of electron 184.0000036 magnetization
augmentation part 6.1699515 magnetization
Broyden mixing:
rms(total) = 0.12490E+00 rms(broyden)= 0.12476E+00
rms(prec ) = 0.14327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3183
2.2964 1.0901 0.9433 0.9433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20033.22269688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44880183
PAW double counting = 18913.53728859 -18769.28600136
entropy T*S EENTRO = 0.01648777
eigenvalues EBANDS = -2243.11947914
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60648303 eV
energy without entropy = -383.62297080 energy(sigma->0) = -383.61197895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7790292E-01 (-0.1517726E-01)
number of electron 184.0000036 magnetization
augmentation part 6.1601435 magnetization
Broyden mixing:
rms(total) = 0.98114E-01 rms(broyden)= 0.98071E-01
rms(prec ) = 0.11520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2948
2.2540 1.2234 0.9413 1.0276 1.0276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20050.65354687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.91545031
PAW double counting = 18983.25572550 -18838.97560526
entropy T*S EENTRO = 0.03795907
eigenvalues EBANDS = -2226.12767903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52858010 eV
energy without entropy = -383.56653917 energy(sigma->0) = -383.54123313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2153314E-01 (-0.3166818E-01)
number of electron 184.0000036 magnetization
augmentation part 6.1604885 magnetization
Broyden mixing:
rms(total) = 0.74644E-01 rms(broyden)= 0.74505E-01
rms(prec ) = 0.89052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2058
2.2628 1.3480 0.9662 0.9662 0.8457 0.8457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20065.12376212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.15400893
PAW double counting = 18974.82476200 -18830.48595594
entropy T*S EENTRO = 0.03577754
eigenvalues EBANDS = -2211.93099354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50704696 eV
energy without entropy = -383.54282450 energy(sigma->0) = -383.51897281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2508003E-01 (-0.5279556E-02)
number of electron 184.0000036 magnetization
augmentation part 6.1568202 magnetization
Broyden mixing:
rms(total) = 0.65545E-01 rms(broyden)= 0.65468E-01
rms(prec ) = 0.80068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0945
2.2693 1.3082 0.9577 0.9577 0.8569 0.6559 0.6559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20074.38101302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36095187
PAW double counting = 18988.85071377 -18844.49615569
entropy T*S EENTRO = 0.04495874
eigenvalues EBANDS = -2202.88053877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48196693 eV
energy without entropy = -383.52692567 energy(sigma->0) = -383.49695318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4847201E-02 (-0.6937163E-02)
number of electron 184.0000036 magnetization
augmentation part 6.1548406 magnetization
Broyden mixing:
rms(total) = 0.52661E-01 rms(broyden)= 0.52472E-01
rms(prec ) = 0.66013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1649
2.2301 2.2301 1.0850 1.0850 0.7804 0.7804 0.7367 0.3914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20077.95184720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42000707
PAW double counting = 18987.63359634 -18843.27070207
entropy T*S EENTRO = 0.04476080
eigenvalues EBANDS = -2199.37205083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47711973 eV
energy without entropy = -383.52188053 energy(sigma->0) = -383.49203999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1621339E-01 (-0.1275320E-02)
number of electron 184.0000036 magnetization
augmentation part 6.1540419 magnetization
Broyden mixing:
rms(total) = 0.33096E-01 rms(broyden)= 0.33079E-01
rms(prec ) = 0.43603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2376
2.6238 2.6238 1.0988 1.0988 1.0480 0.8119 0.8119 0.5107 0.5107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20097.61882003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72386881
PAW double counting = 18956.44439718 -18812.02294848
entropy T*S EENTRO = 0.04763781
eigenvalues EBANDS = -2180.05415779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46090634 eV
energy without entropy = -383.50854415 energy(sigma->0) = -383.47678561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3289652E-02 (-0.1721638E-02)
number of electron 184.0000036 magnetization
augmentation part 6.1509104 magnetization
Broyden mixing:
rms(total) = 0.24019E-01 rms(broyden)= 0.23971E-01
rms(prec ) = 0.31523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2023
2.7086 2.7086 1.1109 1.1109 0.7511 0.7511 0.8077 0.8077 0.8150 0.4517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20113.69924870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97542427
PAW double counting = 18945.61835240 -18801.17366084
entropy T*S EENTRO = 0.05063588
eigenvalues EBANDS = -2164.24823586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45761669 eV
energy without entropy = -383.50825256 energy(sigma->0) = -383.47449531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6872272E-02 (-0.3145756E-02)
number of electron 184.0000036 magnetization
augmentation part 6.1495982 magnetization
Broyden mixing:
rms(total) = 0.37906E-01 rms(broyden)= 0.37795E-01
rms(prec ) = 0.43852E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1726
3.0580 2.5650 1.1858 1.1858 0.8243 0.8243 0.9280 0.9280 0.5145 0.5145
0.3706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20119.50668075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02208304
PAW double counting = 18930.17885294 -18785.72815237
entropy T*S EENTRO = 0.04982993
eigenvalues EBANDS = -2158.49953791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46448896 eV
energy without entropy = -383.51431889 energy(sigma->0) = -383.48109893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2332484E-02 (-0.4365816E-03)
number of electron 184.0000036 magnetization
augmentation part 6.1498292 magnetization
Broyden mixing:
rms(total) = 0.21158E-01 rms(broyden)= 0.21148E-01
rms(prec ) = 0.25638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
3.3361 2.5107 1.2385 1.2385 0.8658 0.8658 1.0024 1.0053 1.0053 0.5449
0.5449 0.3937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20124.12499577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06743649
PAW double counting = 18924.17646816 -18779.72009722
entropy T*S EENTRO = 0.04940609
eigenvalues EBANDS = -2153.93415535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46682144 eV
energy without entropy = -383.51622753 energy(sigma->0) = -383.48329014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7325054E-02 (-0.6394514E-03)
number of electron 184.0000036 magnetization
augmentation part 6.1497959 magnetization
Broyden mixing:
rms(total) = 0.11161E-01 rms(broyden)= 0.11062E-01
rms(prec ) = 0.15043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2586
3.9494 2.4753 1.4514 1.4514 0.8580 0.8580 1.1563 1.0184 0.8612 0.8612
0.4984 0.4984 0.4245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20129.60567819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11306591
PAW double counting = 18920.18593767 -18775.72525435
entropy T*S EENTRO = 0.05008894
eigenvalues EBANDS = -2148.51142263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47414650 eV
energy without entropy = -383.52423544 energy(sigma->0) = -383.49084281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1071676E-01 (-0.4451487E-03)
number of electron 184.0000036 magnetization
augmentation part 6.1492160 magnetization
Broyden mixing:
rms(total) = 0.11396E-01 rms(broyden)= 0.11362E-01
rms(prec ) = 0.13419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2508
4.1898 2.5153 1.5827 1.5827 0.8968 0.8968 1.0625 1.0625 0.8916 0.7237
0.7237 0.4777 0.4777 0.4271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20136.49705340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15270508
PAW double counting = 18911.77100349 -18767.30716935
entropy T*S EENTRO = 0.04903801
eigenvalues EBANDS = -2141.67250327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48486326 eV
energy without entropy = -383.53390127 energy(sigma->0) = -383.50120926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3785612E-02 (-0.8549634E-04)
number of electron 184.0000036 magnetization
augmentation part 6.1497473 magnetization
Broyden mixing:
rms(total) = 0.99534E-02 rms(broyden)= 0.99435E-02
rms(prec ) = 0.11999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2908
4.7202 2.4755 1.9039 1.2988 1.2988 1.0913 0.8673 0.8673 0.9035 0.9035
0.8952 0.7211 0.4938 0.4938 0.4283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20137.95682413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15286851
PAW double counting = 18909.40743916 -18764.94238322
entropy T*S EENTRO = 0.04923234
eigenvalues EBANDS = -2140.21809770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48864887 eV
energy without entropy = -383.53788121 energy(sigma->0) = -383.50505965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7020519E-02 (-0.4322441E-04)
number of electron 184.0000036 magnetization
augmentation part 6.1491167 magnetization
Broyden mixing:
rms(total) = 0.60867E-02 rms(broyden)= 0.60761E-02
rms(prec ) = 0.73540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3996
5.8187 2.7284 2.4277 1.4489 1.4489 1.1813 0.8955 0.8955 0.9502 0.9502
0.7411 0.7411 0.7541 0.4920 0.4920 0.4279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20140.53171367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16282751
PAW double counting = 18912.70325063 -18768.23878765
entropy T*S EENTRO = 0.04960729
eigenvalues EBANDS = -2137.65996966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49566939 eV
energy without entropy = -383.54527668 energy(sigma->0) = -383.51220515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5476734E-02 (-0.4356040E-04)
number of electron 184.0000036 magnetization
augmentation part 6.1492172 magnetization
Broyden mixing:
rms(total) = 0.32125E-02 rms(broyden)= 0.31720E-02
rms(prec ) = 0.38763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3917
5.9736 2.7997 2.4399 1.4798 1.1481 1.1481 1.3077 1.1081 1.1081 0.8699
0.8699 0.6793 0.6793 0.6364 0.4911 0.4911 0.4294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20142.44313196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16303908
PAW double counting = 18913.38205327 -18768.91709693
entropy T*S EENTRO = 0.04958029
eigenvalues EBANDS = -2135.75470603
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50114612 eV
energy without entropy = -383.55072641 energy(sigma->0) = -383.51767289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3564686E-02 (-0.2499121E-04)
number of electron 184.0000036 magnetization
augmentation part 6.1492947 magnetization
Broyden mixing:
rms(total) = 0.35127E-02 rms(broyden)= 0.35069E-02
rms(prec ) = 0.40448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4589
6.8725 3.1231 2.4450 1.6014 1.6014 1.1844 1.1844 0.8748 0.8748 1.0239
0.9713 0.9713 0.7008 0.7008 0.7206 0.4285 0.4908 0.4908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20142.92191326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15847905
PAW double counting = 18915.91607844 -18771.45076966
entropy T*S EENTRO = 0.04980477
eigenvalues EBANDS = -2135.27550632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50471081 eV
energy without entropy = -383.55451558 energy(sigma->0) = -383.52131240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2301374E-02 (-0.1107567E-04)
number of electron 184.0000036 magnetization
augmentation part 6.1492945 magnetization
Broyden mixing:
rms(total) = 0.24689E-02 rms(broyden)= 0.24669E-02
rms(prec ) = 0.28691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5264
7.4809 3.5398 2.3275 2.3275 1.4265 1.4265 1.0498 1.0498 0.8699 0.8699
1.0840 1.0840 0.9771 0.6883 0.6883 0.7023 0.4907 0.4907 0.4286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20143.42838035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15589365
PAW double counting = 18916.71221835 -18772.24661133
entropy T*S EENTRO = 0.04967472
eigenvalues EBANDS = -2134.76892339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50701218 eV
energy without entropy = -383.55668691 energy(sigma->0) = -383.52357043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2127324E-02 (-0.1807523E-04)
number of electron 184.0000036 magnetization
augmentation part 6.1491921 magnetization
Broyden mixing:
rms(total) = 0.24194E-02 rms(broyden)= 0.24045E-02
rms(prec ) = 0.27223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5365
7.7291 3.9284 2.3837 2.3837 1.4894 1.4894 1.1065 1.1065 1.0958 1.0958
0.8762 0.8762 0.8573 0.8573 0.6969 0.6969 0.6502 0.4909 0.4909 0.4287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20143.58843432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15043968
PAW double counting = 18917.11600798 -18772.65020103
entropy T*S EENTRO = 0.04954285
eigenvalues EBANDS = -2134.60561082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50913951 eV
energy without entropy = -383.55868236 energy(sigma->0) = -383.52565379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.5725396E-03 (-0.3070949E-05)
number of electron 184.0000036 magnetization
augmentation part 6.1491407 magnetization
Broyden mixing:
rms(total) = 0.14538E-02 rms(broyden)= 0.14534E-02
rms(prec ) = 0.16127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5631
7.9725 4.2041 2.4931 2.4931 1.5768 1.5768 1.0883 1.0883 1.1317 1.1317
0.8754 0.8754 0.9951 0.9951 0.8428 0.6846 0.6846 0.7056 0.4908 0.4908
0.4286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20143.63678520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14936335
PAW double counting = 18917.38079476 -18772.91519373
entropy T*S EENTRO = 0.04961767
eigenvalues EBANDS = -2134.55662506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50971205 eV
energy without entropy = -383.55932972 energy(sigma->0) = -383.52625127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5413519E-03 (-0.1923623E-05)
number of electron 184.0000036 magnetization
augmentation part 6.1491336 magnetization
Broyden mixing:
rms(total) = 0.92464E-03 rms(broyden)= 0.92404E-03
rms(prec ) = 0.10523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5964
8.1532 4.8669 2.6169 2.6169 1.6636 1.6636 1.1951 1.1951 0.8732 0.8732
1.0274 1.0274 1.0675 1.0073 1.0073 0.6886 0.6886 0.7855 0.6942 0.4909
0.4909 0.4286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20143.69395535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14877777
PAW double counting = 18916.96956237 -18772.50387343
entropy T*S EENTRO = 0.04958899
eigenvalues EBANDS = -2134.49946992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51025340 eV
energy without entropy = -383.55984239 energy(sigma->0) = -383.52678306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2430678E-03 (-0.1353443E-05)
number of electron 184.0000036 magnetization
augmentation part 6.1491554 magnetization
Broyden mixing:
rms(total) = 0.35178E-03 rms(broyden)= 0.34456E-03
rms(prec ) = 0.41620E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5951
8.2615 5.0571 2.7158 2.7158 1.7852 1.4219 1.4219 1.1204 1.1204 1.2237
0.8720 0.8720 0.9684 0.9684 0.9109 0.9109 0.8795 0.6868 0.6868 0.6787
0.4909 0.4909 0.4286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20143.72128684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14868585
PAW double counting = 18917.24250516 -18772.77681530
entropy T*S EENTRO = 0.04961627
eigenvalues EBANDS = -2134.47231777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51049647 eV
energy without entropy = -383.56011274 energy(sigma->0) = -383.52703523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1347492E-03 (-0.5160978E-06)
number of electron 184.0000036 magnetization
augmentation part 6.1491644 magnetization
Broyden mixing:
rms(total) = 0.56574E-03 rms(broyden)= 0.56501E-03
rms(prec ) = 0.62042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6247
8.4888 5.4947 2.9078 2.5701 1.9882 1.5833 1.5833 1.1529 1.1529 0.8741
0.8741 0.9766 0.9766 1.0703 1.0703 0.9904 0.9904 0.6887 0.6887 0.7615
0.6985 0.4286 0.4909 0.4909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20143.74521724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14888142
PAW double counting = 18916.95059245 -18772.48492822
entropy T*S EENTRO = 0.04960553
eigenvalues EBANDS = -2134.44868131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51063122 eV
energy without entropy = -383.56023674 energy(sigma->0) = -383.52716639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6606805E-04 (-0.2815638E-06)
number of electron 184.0000036 magnetization
augmentation part 6.1491500 magnetization
Broyden mixing:
rms(total) = 0.22418E-03 rms(broyden)= 0.22347E-03
rms(prec ) = 0.24947E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6561
8.6087 5.6524 3.2125 2.5722 2.1542 2.1542 1.5040 1.1763 1.1763 0.8738
0.8738 1.0397 1.0397 1.0710 1.0710 1.0113 1.0113 0.8622 0.8622 0.6883
0.6883 0.6892 0.4286 0.4909 0.4909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20143.74949437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14881519
PAW double counting = 18917.05749450 -18772.59193869
entropy T*S EENTRO = 0.04960213
eigenvalues EBANDS = -2134.44429220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51069728 eV
energy without entropy = -383.56029942 energy(sigma->0) = -383.52723133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6655770E-04 (-0.3858056E-06)
number of electron 184.0000036 magnetization
augmentation part 6.1491205 magnetization
Broyden mixing:
rms(total) = 0.34666E-03 rms(broyden)= 0.34560E-03
rms(prec ) = 0.37950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6562
8.6369 6.0325 3.4292 2.5595 2.1951 2.1951 1.1418 1.1418 1.3791 1.2550
1.2550 0.8747 0.8747 1.0130 1.0130 1.0878 1.0878 0.6882 0.6882 0.4909
0.4909 0.4286 0.8432 0.8432 0.6916 0.7235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20143.76465148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14900087
PAW double counting = 18917.09769376 -18772.63219788
entropy T*S EENTRO = 0.04960309
eigenvalues EBANDS = -2134.42932837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51076384 eV
energy without entropy = -383.56036694 energy(sigma->0) = -383.52729821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1199094E-04 (-0.1171443E-06)
number of electron 184.0000036 magnetization
augmentation part 6.1491149 magnetization
Broyden mixing:
rms(total) = 0.23969E-03 rms(broyden)= 0.23958E-03
rms(prec ) = 0.25822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6464
8.7137 6.0642 3.5976 2.4972 2.4972 1.7405 1.7405 1.1957 1.1957 1.1641
1.1641 1.1490 1.1490 0.8749 0.8749 0.9879 0.9879 0.9106 0.8366 0.8366
0.6880 0.6880 0.7973 0.6922 0.4286 0.4909 0.4909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20143.76682738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14896753
PAW double counting = 18917.08915209 -18772.62363711
entropy T*S EENTRO = 0.04961162
eigenvalues EBANDS = -2134.42715874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51077583 eV
energy without entropy = -383.56038745 energy(sigma->0) = -383.52731304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7393632E-05 (-0.9175618E-07)
number of electron 184.0000036 magnetization
augmentation part 6.1491149 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13787.77741057
-Hartree energ DENC = -20143.76707372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14886867
PAW double counting = 18917.03099037 -18772.56542371
entropy T*S EENTRO = 0.04960904
eigenvalues EBANDS = -2134.42687004
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51078323 eV
energy without entropy = -383.56039227 energy(sigma->0) = -383.52731957
--------------------------------------------------------------------------------------------------------
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 -57.5863 2 -57.4216 3 -57.9723 4 -57.6557 5 -57.5860
6 -58.0324 7 -93.0753 8 -93.5236 9 -93.0616 10 -92.7976
11 -92.7891 12 -93.1965 13 -93.5775 14 -93.1411 15 -92.8362
16 -92.8114 17 -79.3826 18 -79.7410 19 -80.4334 20 -80.2411
21 -79.5151 22 -79.8154 23 -80.4985 24 -80.2759 25 -72.0007
26 -72.2361 27 -72.2719 28 -71.9446 29 -72.1679 30 -72.3604
31 -41.7045 32 -41.6126 33 -43.4401 34 -41.2139 35 -41.1710
36 -41.2719 37 -41.7820 38 -41.8135 39 -41.7454 40 -44.7702
41 -44.7289 42 -39.7562 43 -39.7296 44 -39.7048 45 -39.7728
46 -39.7172 47 -39.7879 48 -42.9060 49 -42.9531 50 -42.9894
51 -42.9522 52 -41.7672 53 -41.6818 54 -43.5519 55 -41.3774
56 -41.3130 57 -41.4505 58 -41.8289 59 -41.8669 60 -41.8076
61 -44.8099 62 -44.6958 63 -39.9133 64 -39.8362 65 -39.8366
66 -39.8588 67 -39.7607 68 -39.8312 69 -42.9362 70 -42.9149
71 -43.0487 72 -43.1111
E-fermi : -5.2049 XC(G=0): -1.0406 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0522 2.00000
2 -25.0095 2.00000
3 -24.4827 2.00000
4 -24.4674 2.00000
5 -24.1625 2.00000
6 -24.0853 2.00000
7 -23.6509 2.00000
8 -23.5570 2.00000
9 -20.5395 2.00000
10 -20.5295 2.00000
11 -20.3505 2.00000
12 -20.3336 2.00000
13 -19.5740 2.00000
14 -19.5493 2.00000
15 -17.3001 2.00000
16 -17.2391 2.00000
17 -16.8028 2.00000
18 -16.7076 2.00000
19 -16.4001 2.00000
20 -16.2776 2.00000
21 -13.7095 2.00000
22 -13.6028 2.00000
23 -13.3661 2.00000
24 -13.2556 2.00000
25 -12.8208 2.00000
26 -12.7685 2.00000
27 -12.5392 2.00000
28 -12.5142 2.00000
29 -12.2800 2.00000
30 -12.1633 2.00000
31 -11.7193 2.00000
32 -11.6417 2.00000
33 -11.4807 2.00000
34 -11.3629 2.00000
35 -11.3217 2.00000
36 -11.3118 2.00000
37 -10.5608 2.00000
38 -10.5315 2.00000
39 -10.2538 2.00000
40 -10.1856 2.00000
41 -10.0060 2.00000
42 -9.9359 2.00000
43 -9.8489 2.00000
44 -9.7958 2.00000
45 -9.6635 2.00000
46 -9.6339 2.00000
47 -9.5655 2.00000
48 -9.5115 2.00000
49 -9.4692 2.00000
50 -9.3829 2.00000
51 -9.2696 2.00000
52 -9.1690 2.00000
53 -9.1581 2.00000
54 -9.0958 2.00000
55 -9.0798 2.00000
56 -8.9569 2.00000
57 -8.7954 2.00000
58 -8.7291 2.00000
59 -8.6512 2.00000
60 -8.6296 2.00000
61 -8.4866 2.00000
62 -8.4626 2.00000
63 -8.2423 2.00000
64 -8.2055 2.00000
65 -8.0845 2.00000
66 -8.0778 2.00000
67 -7.9310 2.00000
68 -7.9265 2.00000
69 -7.8406 2.00000
70 -7.8037 2.00000
71 -7.5464 2.00000
72 -7.4701 2.00000
73 -7.4453 2.00000
74 -7.3541 2.00000
75 -7.2074 2.00000
76 -7.1029 2.00000
77 -7.0675 2.00000
78 -7.0378 2.00000
79 -6.8836 2.00000
80 -6.8567 2.00000
81 -6.7757 2.00000
82 -6.7398 2.00000
83 -6.7067 2.00000
84 -6.5835 2.00000
85 -6.1041 2.00000
86 -6.0507 2.00000
87 -5.9720 2.00000
88 -5.9100 2.00001
89 -5.4108 2.05584
90 -5.4086 2.05387
91 -5.3634 1.97618
92 -5.3433 1.91410
93 -0.8373 -0.00000
94 -0.7636 -0.00000
95 -0.3762 -0.00000
96 -0.3501 -0.00000
97 -0.2086 -0.00000
98 -0.1157 -0.00000
99 -0.0642 -0.00000
100 -0.0397 -0.00000
101 0.1429 0.00000
102 0.2375 0.00000
103 0.2842 0.00000
104 0.3318 0.00000
105 0.3724 0.00000
106 0.4033 0.00000
107 0.5100 0.00000
108 0.5212 0.00000
109 0.5414 0.00000
110 0.5978 0.00000
111 0.6331 0.00000
112 0.6553 0.00000
113 0.6695 0.00000
114 0.6940 0.00000
115 0.7451 0.00000
116 0.7545 0.00000
117 0.8004 0.00000
118 0.8133 0.00000
119 0.8267 0.00000
120 0.8386 0.00000
121 0.9007 0.00000
122 0.9146 0.00000
123 0.9219 0.00000
124 1.0299 0.00000
125 1.0446 0.00000
126 1.0773 0.00000
127 1.0938 0.00000
128 1.1123 0.00000
129 1.1389 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.002 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.446 -0.003 0.005 -18.663 0.005 -0.010
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.010 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.253 -3.073 0.104 0.202 -0.042 0.015 0.031 -0.007
-3.073 1.330 -0.078 -0.160 0.039 -0.009 -0.018 0.004
0.104 -0.078 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.587 0.002 -0.003 0.131 -0.002
-0.042 0.039 -0.005 0.002 1.600 0.005 -0.002 0.124
0.015 -0.009 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 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 5054.71989 3574.21972 5158.82504 599.87215 -447.88618 1356.67120
Hartree 7056.18545 5699.06568 7388.52134 500.32204 -375.37895 1316.19924
E(xc) -723.83155 -724.02485 -723.85108 0.27942 -0.29678 -0.12230
Local -14103.67257-11261.04249-14514.41840 -1092.63495 801.20402 -2675.24564
n-local -65.53883 -63.01862 -64.79063 0.04720 -0.28982 -1.32548
augment 11.03145 10.17838 10.08731 -0.31430 1.47888 -0.02883
Kinetic 2746.98694 2740.80406 2721.65467 -7.49453 20.77271 3.93139
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3564669 -11.0553704 -11.2090024 0.0770315 -0.3961226 0.0795768
in kB -2.0216749 -1.9680738 -1.9954233 0.0137131 -0.0705176 0.0141662
external PRESSURE = -1.9950573 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
-----------------------------------------------------------------------------------------------
0.916E+02 -.317E+02 -.106E+03 -.905E+02 0.303E+02 0.103E+03 -.114E+01 0.139E+01 0.331E+01 0.191E-04 -.209E-04 0.720E-04
0.527E+02 0.182E+03 0.258E+02 -.524E+02 -.179E+03 -.255E+02 -.305E+00 -.306E+01 -.306E+00 0.817E-04 -.623E-04 -.584E-04
0.150E+03 0.112E+03 0.245E+02 -.148E+03 -.109E+03 -.243E+02 -.171E+01 -.253E+01 -.259E+00 -.221E-04 0.567E-05 -.160E-04
-.122E+03 -.286E+02 -.105E+03 0.119E+03 0.287E+02 0.102E+03 0.272E+01 -.178E+00 0.255E+01 -.565E-04 -.304E-04 -.306E-04
0.870E+02 -.525E+02 -.860E+02 -.841E+02 0.519E+02 0.847E+02 -.292E+01 0.573E+00 0.121E+01 -.119E-03 0.382E-04 -.420E-04
0.571E+02 -.146E+03 -.609E+02 -.550E+02 0.145E+03 0.595E+02 -.218E+01 0.168E+01 0.137E+01 -.748E-04 -.912E-04 0.964E-04
0.782E+02 0.536E+02 -.263E+01 -.805E+02 -.555E+02 0.103E+01 0.221E+01 0.185E+01 0.159E+01 0.129E-04 -.639E-04 -.125E-03
0.112E+03 0.223E+02 -.203E+02 -.112E+03 -.252E+02 0.220E+02 0.153E+00 0.295E+01 -.176E+01 -.106E-03 0.436E-04 -.985E-05
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-.604E+02 0.938E+02 0.727E+02 0.620E+02 -.949E+02 -.737E+02 -.159E+01 0.103E+01 0.102E+01 0.529E-03 0.245E-03 -.976E-04
0.896E+01 0.161E+03 -.744E+02 -.916E+01 -.163E+03 0.757E+02 0.211E+00 0.210E+01 -.123E+01 0.283E-03 -.256E-03 -.160E-03
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-.349E+02 -.868E+02 -.560E+02 0.329E+02 0.864E+02 0.586E+02 0.207E+01 0.485E+00 -.253E+01 -.120E-04 -.105E-04 -.226E-04
-.201E+03 0.100E+03 0.492E+02 0.203E+03 -.103E+03 -.507E+02 -.196E+01 0.227E+01 0.158E+01 0.339E-04 -.231E-03 -.211E-03
0.593E+02 0.943E+02 0.859E+02 -.611E+02 -.947E+02 -.876E+02 0.177E+01 0.400E+00 0.180E+01 0.307E-03 -.356E-03 -.184E-03
0.823E+02 0.108E+03 -.972E+02 -.837E+02 -.108E+03 0.991E+02 0.148E+01 0.233E+00 -.193E+01 -.132E-03 -.769E-04 -.421E-03
-.923E+02 -.594E+02 0.262E+03 0.128E+03 0.551E+02 -.273E+03 -.355E+02 0.431E+01 0.111E+02 0.164E-03 -.100E-03 -.970E-04
0.643E+02 -.545E+02 -.996E+02 -.710E+02 0.513E+02 0.117E+03 0.665E+01 0.319E+01 -.170E+02 0.180E-03 0.700E-04 -.290E-03
0.590E+02 -.110E+03 0.243E+03 -.252E+02 0.101E+03 -.242E+03 -.337E+02 0.945E+01 -.113E+01 0.129E-03 -.134E-03 -.119E-03
0.225E+03 -.229E+03 -.551E+02 -.209E+03 0.262E+03 0.477E+02 -.163E+02 -.335E+02 0.729E+01 0.429E-04 0.449E-04 0.159E-03
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-.301E+03 -.174E+03 -.277E+02 0.327E+03 0.161E+03 0.353E+01 -.260E+02 0.127E+02 0.243E+02 -.102E-03 -.202E-03 -.639E-04
-.185E+02 0.457E+02 -.764E+01 0.186E+02 -.472E+02 0.820E+01 -.738E-01 0.138E+01 -.541E+00 0.566E-03 0.155E-03 -.264E-03
0.905E+02 0.419E+02 -.200E+03 -.893E+02 -.575E+02 0.203E+03 -.125E+01 0.156E+02 -.353E+01 0.165E-03 0.172E-03 -.102E-03
-.131E+02 -.119E+03 0.595E+02 -.365E+00 0.119E+03 -.637E+02 0.134E+02 0.203E+00 0.447E+01 -.893E-04 0.604E-04 -.211E-03
-.291E+02 0.123E+03 0.699E+00 0.281E+02 -.123E+03 -.351E+00 0.103E+01 0.520E+00 -.340E+00 0.326E-04 -.161E-03 -.456E-03
-.591E+02 0.768E+02 -.208E+03 0.456E+02 -.823E+02 0.215E+03 0.135E+02 0.541E+01 -.648E+01 0.129E-03 0.687E-04 -.263E-03
-.680E+02 0.179E+03 0.980E+02 0.545E+02 -.180E+03 -.103E+03 0.136E+02 0.662E+00 0.532E+01 -.192E-03 0.673E-04 -.588E-04
0.426E+02 0.271E+02 -.721E+02 -.443E+02 -.298E+02 0.763E+02 0.164E+01 0.265E+01 -.423E+01 -.219E-04 -.110E-04 0.625E-04
0.731E+01 -.739E+02 -.422E+02 -.617E+01 0.788E+02 0.440E+02 -.114E+01 -.485E+01 -.175E+01 0.383E-05 0.290E-04 0.385E-04
0.437E+02 -.489E+02 0.763E+02 -.499E+02 0.525E+02 -.802E+02 0.609E+01 -.359E+01 0.387E+01 0.609E-05 -.215E-05 -.390E-04
0.254E+02 0.630E+02 -.496E+02 -.262E+02 -.652E+02 0.544E+02 0.732E+00 0.230E+01 -.481E+01 0.136E-04 -.270E-04 0.366E-05
-.374E+02 0.600E+02 0.333E+02 0.420E+02 -.620E+02 -.353E+02 -.464E+01 0.191E+01 0.196E+01 0.429E-04 -.313E-04 -.282E-04
0.484E+02 0.580E+02 0.409E+02 -.522E+02 -.597E+02 -.442E+02 0.386E+01 0.169E+01 0.327E+01 0.179E-04 -.275E-04 -.303E-04
0.708E+02 0.139E+02 0.470E+02 -.747E+02 -.133E+02 -.507E+02 0.388E+01 -.594E+00 0.369E+01 0.362E-04 -.465E-05 0.252E-04
0.558E+02 0.402E+02 -.476E+02 -.581E+02 -.420E+02 0.521E+02 0.230E+01 0.176E+01 -.451E+01 0.112E-04 0.224E-04 -.184E-04
0.231E+01 0.680E+02 0.275E+02 0.918E+00 -.719E+02 -.293E+02 -.321E+01 0.398E+01 0.175E+01 -.273E-04 0.390E-04 0.313E-05
0.635E+02 -.615E+02 0.922E+02 -.682E+02 0.657E+02 -.978E+02 0.461E+01 -.413E+01 0.559E+01 0.300E-04 -.298E-04 -.108E-04
0.113E+03 0.130E+01 -.439E+02 -.120E+03 -.332E+01 0.472E+02 0.749E+01 0.199E+01 -.327E+01 0.831E-04 0.286E-04 0.270E-07
-.140E+02 -.347E+02 0.479E+02 0.151E+02 0.356E+02 -.507E+02 -.103E+01 -.892E+00 0.284E+01 0.744E-04 0.459E-05 0.223E-05
0.672E+01 -.625E+02 -.269E+02 -.681E+01 0.649E+02 0.288E+02 0.867E-01 -.244E+01 -.189E+01 0.574E-04 0.169E-04 -.219E-04
-.167E+02 0.413E+02 -.831E+01 0.181E+02 -.434E+02 0.990E+01 -.147E+01 0.217E+01 -.157E+01 0.172E-04 0.568E-04 -.496E-04
-.879E+01 0.224E+02 0.552E+02 0.890E+01 -.232E+02 -.582E+02 -.101E+00 0.726E+00 0.300E+01 0.637E-04 0.501E-04 0.465E-04
0.244E+02 0.596E+02 -.124E+01 -.263E+02 -.616E+02 -.424E-02 0.193E+01 0.204E+01 0.125E+01 0.373E-04 -.470E-04 -.479E-04
-.185E+02 0.434E+02 -.307E+02 0.209E+02 -.449E+02 0.319E+02 -.245E+01 0.146E+01 -.123E+01 0.834E-04 -.125E-04 -.462E-04
0.849E+02 -.185E+02 -.251E+02 -.915E+02 0.207E+02 0.239E+02 0.670E+01 -.218E+01 0.119E+01 -.126E-03 0.614E-04 -.147E-04
-.188E+02 -.443E+02 -.777E+02 0.222E+02 0.486E+02 0.824E+02 -.331E+01 -.432E+01 -.471E+01 0.963E-04 0.110E-03 0.875E-04
-.450E+02 -.391E+02 0.674E+02 0.499E+02 0.414E+02 -.726E+02 -.481E+01 -.225E+01 0.503E+01 -.759E-04 -.499E-04 0.626E-04
-.545E+01 -.541E+02 -.592E+02 0.657E+01 0.572E+02 0.654E+02 -.115E+01 -.322E+01 -.624E+01 -.648E-05 -.655E-04 -.128E-03
-.198E+02 -.101E+02 -.855E+02 0.193E+02 0.102E+02 0.907E+02 0.505E+00 -.100E+00 -.524E+01 -.273E-04 0.479E-05 0.536E-04
-.926E+02 0.160E+02 -.735E+01 0.975E+02 -.178E+02 0.646E+01 -.490E+01 0.178E+01 0.897E+00 0.848E-05 -.206E-04 -.247E-04
-.347E+02 -.621E+02 0.745E+02 0.377E+02 0.689E+02 -.775E+02 -.298E+01 -.684E+01 0.296E+01 0.378E-04 0.862E-04 -.734E-04
0.167E+02 -.384E+01 -.799E+02 -.168E+02 0.290E+01 0.851E+02 0.101E+00 0.939E+00 -.529E+01 -.323E-04 0.116E-04 0.646E-04
0.462E+02 0.257E+02 0.719E+01 -.494E+02 -.293E+02 -.950E+01 0.324E+01 0.366E+01 0.230E+01 -.842E-04 -.237E-04 -.557E-04
0.425E+02 -.630E+02 -.876E+01 -.447E+02 0.678E+02 0.793E+01 0.217E+01 -.478E+01 0.825E+00 -.532E-04 0.290E-04 -.115E-04
0.118E+02 -.814E+02 0.139E+02 -.120E+02 0.864E+02 -.160E+02 0.180E+00 -.496E+01 0.210E+01 -.140E-04 -.831E-04 0.404E-04
0.442E+01 -.348E+02 -.733E+02 -.413E+01 0.354E+02 0.787E+02 -.279E+00 -.547E+00 -.532E+01 -.212E-04 -.239E-04 0.827E-05
0.627E+02 -.137E+02 -.696E+00 -.675E+02 0.114E+02 -.363E+00 0.477E+01 0.232E+01 0.104E+01 0.252E-04 -.495E-05 0.267E-04
-.331E+02 -.888E+02 0.867E+02 0.350E+02 0.950E+02 -.917E+02 -.186E+01 -.631E+01 0.504E+01 -.724E-05 -.475E-04 -.398E-04
-.364E+02 -.884E+02 -.727E+02 0.367E+02 0.942E+02 0.785E+02 -.340E+00 -.585E+01 -.580E+01 -.170E-04 -.819E-04 -.330E-04
-.454E+02 0.149E+02 0.509E+02 0.461E+02 -.150E+02 -.539E+02 -.723E+00 0.163E+00 0.298E+01 0.669E-05 -.269E-04 -.166E-04
-.700E+02 0.257E+02 -.192E+02 0.724E+02 -.265E+02 0.209E+02 -.242E+01 0.861E+00 -.169E+01 0.839E-05 -.234E-04 -.529E-04
0.384E+02 0.421E+02 -.570E+00 -.410E+02 -.434E+02 0.154E+01 0.262E+01 0.132E+01 -.982E+00 0.420E-04 -.161E-04 -.450E-04
0.811E+01 0.290E+00 0.514E+02 -.865E+01 0.154E+01 -.539E+02 0.547E+00 -.180E+01 0.251E+01 0.242E-04 -.431E-04 0.498E-05
0.397E+02 -.314E+01 -.262E+02 -.420E+02 0.512E+01 0.264E+02 0.234E+01 -.198E+01 -.210E+00 -.502E-04 0.238E-04 -.388E-04
0.189E+02 0.565E+02 -.243E+02 -.200E+02 -.594E+02 0.247E+02 0.106E+01 0.288E+01 -.376E+00 -.110E-04 -.257E-04 -.744E-04
-.269E+02 -.585E+02 -.536E+02 0.283E+02 0.655E+02 0.552E+02 -.132E+01 -.693E+01 -.155E+01 0.365E-04 0.214E-03 0.128E-04
-.751E+02 0.564E+02 -.445E+02 0.807E+02 -.605E+02 0.460E+02 -.569E+01 0.408E+01 -.147E+01 0.168E-03 -.106E-03 -.187E-04
-.687E+02 0.117E+02 0.653E+02 0.737E+02 -.102E+02 -.701E+02 -.507E+01 -.148E+01 0.484E+01 -.251E-03 -.399E-04 0.242E-03
-.337E+02 0.838E+02 -.321E+02 0.356E+02 -.895E+02 0.364E+02 -.191E+01 0.555E+01 -.423E+01 -.109E-03 0.298E-03 -.205E-03
-----------------------------------------------------------------------------------------------
0.418E+02 -.606E+02 -.325E+02 0.405E-12 0.284E-12 0.391E-12 -.418E+02 0.606E+02 0.324E+02 0.214E-02 -.587E-03 -.412E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08219 10.58442 4.57489 0.052167 -0.011457 0.019090
7.62752 7.96893 3.85611 0.004951 -0.028538 -0.008063
3.72294 9.16185 3.10547 -0.000285 -0.002320 -0.003582
19.73227 12.74839 7.60687 -0.012399 0.001389 0.002851
16.83050 11.57542 7.63388 -0.011263 0.008699 -0.004010
18.22862 15.48420 7.59283 0.002487 -0.001669 -0.000533
7.69616 9.83260 3.94973 -0.068013 -0.046171 -0.019370
4.67716 10.74947 3.36740 0.011469 0.057590 -0.000736
10.44255 10.82321 5.09791 0.008240 0.125250 -0.055923
13.11942 9.53557 5.11615 0.017605 -0.031756 -0.016501
10.87316 8.48757 6.96116 0.007480 -0.100516 0.081139
18.54926 11.46107 6.89957 0.001139 0.010933 0.036900
19.66079 14.47830 6.92580 0.060568 0.028753 -0.001051
19.46095 8.41233 6.84543 0.019143 -0.020227 0.016061
17.50644 6.38873 5.77503 -0.088696 0.027305 0.119967
17.35244 7.28080 8.70283 0.096333 0.034598 0.011704
8.06253 10.47276 2.47094 0.050254 0.004566 0.000003
8.90538 10.23554 5.00101 -0.029738 -0.002392 0.036083
5.40212 11.26348 1.94559 0.007737 -0.016251 0.074509
3.62235 11.96961 3.79810 0.173355 0.024791 -0.102399
18.47954 11.61831 5.25485 -0.009738 0.036691 -0.034286
19.15678 9.97243 7.26800 -0.020246 -0.015941 0.004601
19.57419 14.24487 5.26930 -0.055442 0.028876 -0.022322
21.07961 15.32675 7.16019 -0.032239 0.032317 0.080168
11.48858 9.57829 5.73028 0.016937 -0.051698 0.018597
9.98802 9.23074 8.24463 -0.090646 0.001769 -0.078991
13.79268 11.12137 5.20862 -0.072314 0.061717 0.284738
18.09696 7.36970 7.10677 -0.032077 -0.013922 0.007803
18.40233 7.66879 10.01291 -0.034897 -0.113314 -0.060681
18.54475 5.13059 5.21419 0.079169 0.051978 -0.157416
5.72965 10.02138 5.45630 0.011498 -0.005822 0.004836
6.31974 11.60300 4.93092 -0.002669 0.001578 -0.009467
7.30684 10.90416 2.02149 -0.030840 -0.009987 -0.012277
7.46977 7.50675 4.84253 -0.001445 0.019351 -0.005929
8.57814 7.58368 3.45548 -0.013734 -0.002438 0.001000
6.82345 7.63137 3.18368 0.009404 0.000612 0.007973
2.93079 9.29454 2.35379 -0.027923 -0.002325 -0.017904
3.25166 8.81477 4.03779 -0.009700 -0.007526 0.015455
4.38530 8.35794 2.75203 0.011990 -0.007885 -0.001140
4.84617 11.73796 1.30914 -0.033425 0.027497 -0.041142
2.76948 11.71245 4.17075 -0.166487 -0.038704 0.066397
10.94106 11.23583 3.75527 0.008344 -0.013067 0.008370
10.39457 12.00109 6.01335 -0.011105 -0.011780 0.004384
13.83074 8.47378 5.89419 -0.000168 0.010178 0.015425
13.17485 9.19250 3.66561 0.001487 -0.005901 -0.041342
9.93226 7.50232 6.34987 0.020988 0.028801 0.008475
12.05838 7.79625 7.55060 -0.050095 0.038998 -0.021786
9.03723 9.55442 8.06862 0.065816 -0.033113 0.014505
10.45622 9.85308 8.89832 0.031046 0.024913 0.030712
14.46785 11.42604 4.51812 0.138405 0.040231 -0.163584
13.96808 11.57483 6.10597 -0.037405 -0.078512 -0.104833
19.61814 12.77901 8.70403 0.005590 0.009426 0.001601
20.75479 12.37970 7.40960 0.000969 -0.021651 0.009895
18.84983 12.46186 4.91829 0.000655 -0.026219 0.018301
16.82147 11.38764 8.71841 0.034774 -0.000724 -0.008175
16.17078 10.83059 7.16127 0.029874 0.000990 -0.005320
16.38958 12.57016 7.46039 0.018607 -0.008117 -0.005297
18.20289 16.49484 7.15926 -0.000605 0.020069 -0.025268
18.30130 15.59218 8.68646 0.006448 0.001366 0.016389
17.26291 15.00375 7.37890 -0.011455 -0.016218 -0.022974
19.79194 14.99999 4.69897 -0.000350 -0.028506 0.020031
21.09060 16.01007 7.84998 -0.006852 -0.068267 -0.057098
19.80612 8.30968 5.39417 0.007729 0.014223 0.000167
20.63526 7.99363 7.66800 -0.031699 0.016831 -0.013919
16.24760 5.75622 6.27261 0.037541 0.023380 -0.015658
17.26148 7.24397 4.58383 0.002428 0.037650 -0.035432
16.22305 8.25112 8.80115 -0.021037 0.003675 -0.006286
16.85778 5.88476 8.87162 0.002534 -0.018229 0.008570
18.59740 8.64354 10.21910 0.018707 0.073995 0.026590
19.21910 7.09361 10.20949 -0.027960 0.026228 -0.006735
19.27549 5.34497 4.53745 -0.047963 -0.020216 0.040694
18.82241 4.36053 5.81388 0.017046 -0.075836 0.073448
-----------------------------------------------------------------------------------
total drift: 0.018226 -0.030636 -0.016155
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5107832270 eV
energy without entropy= -383.5603922655 energy(sigma->0) = -383.52731957
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 0.017 2.193
3 0.672 1.505 0.017 2.194
4 0.671 1.492 0.013 2.177
5 0.672 1.502 0.017 2.192
6 0.672 1.505 0.017 2.193
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.317 1.948
9 0.677 0.963 0.268 1.909
10 0.678 0.985 0.240 1.903
11 0.679 0.980 0.234 1.893
12 0.665 0.958 0.334 1.957
13 0.672 0.958 0.317 1.947
14 0.673 0.965 0.274 1.912
15 0.678 0.982 0.236 1.897
16 0.680 0.978 0.235 1.893
17 1.243 2.951 0.010 4.205
18 1.236 2.973 0.005 4.213
19 1.242 2.953 0.010 4.205
20 1.245 2.945 0.011 4.201
21 1.244 2.949 0.010 4.203
22 1.235 2.976 0.005 4.215
23 1.242 2.952 0.010 4.204
24 1.245 2.942 0.010 4.197
25 0.974 2.197 0.006 3.177
26 0.964 2.232 0.014 3.210
27 0.963 2.237 0.014 3.215
28 0.975 2.193 0.006 3.174
29 0.962 2.239 0.014 3.215
30 0.964 2.235 0.014 3.213
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 0.162 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 0.156 0.006 0.000 0.162
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 0.152
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.166
50 0.162 0.004 0.000 0.166
51 0.160 0.004 0.000 0.164
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 0.164
58 0.162 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.154 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 0.151 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.166
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. 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): 719.942
User time (sec): 648.747
System time (sec): 71.195
Elapsed time (sec): 721.565
Maximum memory used (kb): 1306000.
Average memory used (kb): N/A
Minor page faults: 416088
Major page faults: 0
Voluntary context switches: 13116