./iterations/neb0_image02_iter21_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:35:57
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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.399 0.261- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.350 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.71 28 1.77
17 0.272 0.525 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.65
19 0.183 0.563 0.135- 40 0.97 8 1.68
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.345- 54 0.98 12 1.65
22 0.635 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.348- 61 0.97 13 1.68
24 0.700 0.765 0.474- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.462 0.554- 49 1.02 48 1.02 11 1.73
27 0.462 0.556 0.351- 50 1.02 51 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.77
29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.71
30 0.616 0.256 0.344- 72 1.02 71 1.02 15 1.73
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.376 0.327- 2 1.10
35 0.289 0.380 0.234- 2 1.10
36 0.230 0.381 0.216- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.187- 3 1.10
40 0.164 0.586 0.091- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.333 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.570 0.576- 5 1.10
56 0.537 0.542 0.472- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.415 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.432 0.678- 29 1.02
70 0.638 0.355 0.676- 29 1.02
71 0.641 0.268 0.299- 30 1.02
72 0.626 0.219 0.385- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.205084700 0.528740710 0.309820350
0.257053810 0.398559090 0.261041970
0.126845480 0.457476510 0.211107320
0.655110260 0.637121850 0.502813780
0.558547790 0.579415990 0.504139700
0.605160540 0.774233850 0.502736070
0.259023150 0.491743380 0.268058760
0.158368880 0.537199060 0.228871850
0.350493100 0.540911770 0.344105320
0.439658200 0.476414350 0.344809010
0.364878060 0.423830070 0.468511880
0.615621510 0.573266190 0.454975290
0.652709620 0.723748290 0.457956590
0.645981170 0.420688640 0.451368220
0.581056170 0.319317430 0.380915030
0.575960070 0.365142370 0.576067840
0.271616450 0.524805490 0.170245040
0.299032770 0.511981280 0.338961720
0.182857370 0.562959460 0.134533820
0.123049340 0.598371370 0.255829920
0.613254180 0.581579060 0.345334790
0.635358310 0.498548820 0.479204060
0.648422150 0.713010620 0.347518010
0.700346360 0.765165590 0.473567590
0.385242920 0.478041000 0.385753640
0.335712250 0.461582470 0.553940600
0.461635280 0.556126910 0.350942250
0.600624150 0.368410310 0.469239050
0.611129190 0.383919320 0.662623950
0.616033270 0.256495240 0.343517480
0.193481440 0.500107860 0.368305040
0.212948460 0.579578640 0.333979920
0.246111560 0.544944130 0.139449650
0.251894920 0.375531430 0.326849600
0.288766140 0.379520720 0.234281220
0.230281060 0.381472360 0.216325830
0.100338470 0.463695560 0.161034450
0.111303420 0.439744310 0.273286190
0.149260060 0.417681190 0.187487800
0.164380210 0.586134250 0.091375770
0.094669920 0.585972030 0.281880260
0.366891940 0.560938140 0.254221210
0.349358440 0.599804970 0.405176020
0.463666050 0.424023150 0.397395530
0.441769120 0.459084710 0.248004660
0.333415690 0.374696190 0.428251490
0.404345030 0.389554800 0.507800640
0.304092800 0.478080200 0.542935930
0.351696900 0.492037240 0.597906210
0.484521720 0.571091310 0.305027550
0.467420490 0.578354390 0.410855810
0.650987920 0.638645090 0.575889830
0.689188900 0.618380320 0.490352720
0.625624730 0.623894450 0.323459810
0.558648800 0.569505040 0.576310510
0.536530710 0.542410820 0.472315720
0.544083610 0.629352850 0.493180580
0.604405900 0.824652260 0.473300990
0.607206310 0.779767300 0.575678460
0.573099020 0.750080400 0.487529860
0.656475540 0.750372790 0.309552060
0.700700860 0.800185300 0.518261480
0.657452850 0.415594350 0.354571040
0.685109040 0.400295370 0.506128670
0.539295840 0.287333320 0.413781990
0.572886050 0.362119600 0.301387130
0.538698740 0.414501720 0.582213640
0.558748970 0.295669940 0.587658630
0.617680120 0.432468000 0.677798310
0.638134520 0.354852090 0.676017220
0.640663600 0.267629680 0.299287380
0.625575500 0.218738260 0.384790410
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)
0.20508470 0.52874071 0.30982035
0.25705381 0.39855909 0.26104197
0.12684548 0.45747651 0.21110732
0.65511026 0.63712185 0.50281378
0.55854779 0.57941599 0.50413970
0.60516054 0.77423385 0.50273607
0.25902315 0.49174338 0.26805876
0.15836888 0.53719906 0.22887185
0.35049310 0.54091177 0.34410532
0.43965820 0.47641435 0.34480901
0.36487806 0.42383007 0.46851188
0.61562151 0.57326619 0.45497529
0.65270962 0.72374829 0.45795659
0.64598117 0.42068864 0.45136822
0.58105617 0.31931743 0.38091503
0.57596007 0.36514237 0.57606784
0.27161645 0.52480549 0.17024504
0.29903277 0.51198128 0.33896172
0.18285737 0.56295946 0.13453382
0.12304934 0.59837137 0.25582992
0.61325418 0.58157906 0.34533479
0.63535831 0.49854882 0.47920406
0.64842215 0.71301062 0.34751801
0.70034636 0.76516559 0.47356759
0.38524292 0.47804100 0.38575364
0.33571225 0.46158247 0.55394060
0.46163528 0.55612691 0.35094225
0.60062415 0.36841031 0.46923905
0.61112919 0.38391932 0.66262395
0.61603327 0.25649524 0.34351748
0.19348144 0.50010786 0.36830504
0.21294846 0.57957864 0.33397992
0.24611156 0.54494413 0.13944965
0.25189492 0.37553143 0.32684960
0.28876614 0.37952072 0.23428122
0.23028106 0.38147236 0.21632583
0.10033847 0.46369556 0.16103445
0.11130342 0.43974431 0.27328619
0.14926006 0.41768119 0.18748780
0.16438021 0.58613425 0.09137577
0.09466992 0.58597203 0.28188026
0.36689194 0.56093814 0.25422121
0.34935844 0.59980497 0.40517602
0.46366605 0.42402315 0.39739553
0.44176912 0.45908471 0.24800466
0.33341569 0.37469619 0.42825149
0.40434503 0.38955480 0.50780064
0.30409280 0.47808020 0.54293593
0.35169690 0.49203724 0.59790621
0.48452172 0.57109131 0.30502755
0.46742049 0.57835439 0.41085581
0.65098792 0.63864509 0.57588983
0.68918890 0.61838032 0.49035272
0.62562473 0.62389445 0.32345981
0.55864880 0.56950504 0.57631051
0.53653071 0.54241082 0.47231572
0.54408361 0.62935285 0.49318058
0.60440590 0.82465226 0.47330099
0.60720631 0.77976730 0.57567846
0.57309902 0.75008040 0.48752986
0.65647554 0.75037279 0.30955206
0.70070086 0.80018530 0.51826148
0.65745285 0.41559435 0.35457104
0.68510904 0.40029537 0.50612867
0.53929584 0.28733332 0.41378199
0.57288605 0.36211960 0.30138713
0.53869874 0.41450172 0.58221364
0.55874897 0.29566994 0.58765863
0.61768012 0.43246800 0.67779831
0.63813452 0.35485209 0.67601722
0.64066360 0.26762968 0.29928738
0.62557550 0.21873826 0.38479041
position of ions in cartesian coordinates (Angst):
6.15254100 10.57481420 4.64730525
7.71161430 7.97118180 3.91562955
3.80536440 9.14953020 3.16660980
19.65330780 12.74243700 7.54220670
16.75643370 11.58831980 7.56209550
18.15481620 15.48467700 7.54104105
7.77069450 9.83486760 4.02088140
4.75106640 10.74398120 3.43307775
10.51479300 10.81823540 5.16157980
13.18974600 9.52828700 5.17213515
10.94634180 8.47660140 7.02767820
18.46864530 11.46532380 6.82462935
19.58128860 14.47496580 6.86934885
19.37943510 8.41377280 6.77052330
17.43168510 6.38634860 5.71372545
17.27880210 7.30284740 8.64101760
8.14849350 10.49610980 2.55367560
8.97098310 10.23962560 5.08442580
5.48572110 11.25918920 2.01800730
3.69148020 11.96742740 3.83744880
18.39762540 11.63158120 5.18002185
19.06074930 9.97097640 7.18806090
19.45266450 14.26021240 5.21277015
21.01039080 15.30331180 7.10351385
11.55728760 9.56082000 5.78630460
10.07136750 9.23164940 8.30910900
13.84905840 11.12253820 5.26413375
18.01872450 7.36820620 7.03858575
18.33387570 7.67838640 9.93935925
18.48099810 5.12990480 5.15276220
5.80444320 10.00215720 5.52457560
6.38845380 11.59157280 5.00969880
7.38334680 10.89888260 2.09174475
7.55684760 7.51062860 4.90274400
8.66298420 7.59041440 3.51421830
6.90843180 7.62944720 3.24488745
3.01015410 9.27391120 2.41551675
3.33910260 8.79488620 4.09929285
4.47780180 8.35362380 2.81231700
4.93140630 11.72268500 1.37063655
2.84009760 11.71944060 4.22820390
11.00675820 11.21876280 3.81331815
10.48075320 11.99609940 6.07764030
13.90998150 8.48046300 5.96093295
13.25307360 9.18169420 3.72006990
10.00247070 7.49392380 6.42377235
12.13035090 7.79109600 7.61700960
9.12278400 9.56160400 8.14403895
10.55090700 9.84074480 8.96859315
14.53565160 11.42182620 4.57541325
14.02261470 11.56708780 6.16283715
19.52963760 12.77290180 8.63834745
20.67566700 12.36760640 7.35529080
18.76874190 12.47788900 4.85189715
16.75946400 11.39010080 8.64465765
16.09592130 10.84821640 7.08473580
16.32250830 12.58705700 7.39770870
18.13217700 16.49304520 7.09951485
18.21618930 15.59534600 8.63517690
17.19297060 15.00160800 7.31294790
19.69426620 15.00745580 4.64328090
21.02102580 16.00370600 7.77392220
19.72358550 8.31188700 5.31856560
20.55327120 8.00590740 7.59193005
16.17887520 5.74666640 6.20672985
17.18658150 7.24239200 4.52080695
16.16096220 8.29003440 8.73320460
16.76246910 5.91339880 8.81487945
18.53040360 8.64936000 10.16697465
19.14403560 7.09704180 10.14025830
19.21990800 5.35259360 4.48931070
18.76726500 4.37476520 5.77185615
--------------------------------------------------------------------------------------------------------
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 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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 2392
Maximum index for augmentation-charges 1426 (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) : 0.1448069E+04 (-0.4419345E+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 = 13993.03651558
-Hartree energ DENC = -19511.42540811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78020454
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00703761
eigenvalues EBANDS = -1103.17917085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.06913096 eV
energy without entropy = 1448.06209335 energy(sigma->0) = 1448.06678509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223608E+04 (-0.1147025E+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 = 13993.03651558
-Hartree energ DENC = -19511.42540811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78020454
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05595576
eigenvalues EBANDS = -2326.83579218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.46142777 eV
energy without entropy = 224.40547201 energy(sigma->0) = 224.44277585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873062E+03 (-0.5841619E+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 = 13993.03651558
-Hartree energ DENC = -19511.42540811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78020454
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03443214
eigenvalues EBANDS = -2914.12047542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.84477908 eV
energy without entropy = -362.87921122 energy(sigma->0) = -362.85625646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7061674E+02 (-0.7037849E+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 = 13993.03651558
-Hartree energ DENC = -19511.42540811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78020454
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03915914
eigenvalues EBANDS = -2984.74194739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46152405 eV
energy without entropy = -433.50068319 energy(sigma->0) = -433.47457709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1583848E+01 (-0.1581239E+01)
number of electron 184.0000037 magnetization
augmentation part 8.2860107 magnetization
Broyden mixing:
rms(total) = 0.42613E+01 rms(broyden)= 0.42588E+01
rms(prec ) = 0.44214E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -19511.42540811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78020454
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03934909
eigenvalues EBANDS = -2986.32598552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04537223 eV
energy without entropy = -435.08472132 energy(sigma->0) = -435.05848860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4595665E+02 (-0.1480219E+02)
number of electron 184.0000032 magnetization
augmentation part 6.3920322 magnetization
Broyden mixing:
rms(total) = 0.20798E+01 rms(broyden)= 0.20790E+01
rms(prec ) = 0.21183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -19940.15243639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.08867362
PAW double counting = 10123.45855659 -9977.96779640
entropy T*S EENTRO = 0.04820498
eigenvalues EBANDS = -2531.84214586
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08872230 eV
energy without entropy = -389.13692727 energy(sigma->0) = -389.10479062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3466000E+01 (-0.1359809E+01)
number of electron 184.0000032 magnetization
augmentation part 6.1006200 magnetization
Broyden mixing:
rms(total) = 0.10405E+01 rms(broyden)= 0.10402E+01
rms(prec ) = 0.10657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
1.2881 1.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20082.99887732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.29839582
PAW double counting = 15016.87569319 -14872.10630489
entropy T*S EENTRO = 0.02648245
eigenvalues EBANDS = -2392.99633258
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62272215 eV
energy without entropy = -385.64920461 energy(sigma->0) = -385.63154964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477437E+01 (-0.2127289E+00)
number of electron 184.0000033 magnetization
augmentation part 6.1962496 magnetization
Broyden mixing:
rms(total) = 0.43283E+00 rms(broyden)= 0.43276E+00
rms(prec ) = 0.45233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4741
2.2726 1.0748 1.0748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20156.35834984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.29196803
PAW double counting = 17240.08911929 -17095.53084857
entropy T*S EENTRO = 0.03889875
eigenvalues EBANDS = -2321.95429355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14528472 eV
energy without entropy = -384.18418347 energy(sigma->0) = -384.15825097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5391729E+00 (-0.1712778E+00)
number of electron 184.0000032 magnetization
augmentation part 6.1682427 magnetization
Broyden mixing:
rms(total) = 0.13797E+00 rms(broyden)= 0.13781E+00
rms(prec ) = 0.15651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3076
2.2863 1.0947 0.9247 0.9247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20239.04774570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.48685967
PAW double counting = 18925.98068056 -18781.73067410
entropy T*S EENTRO = 0.02380010
eigenvalues EBANDS = -2242.59725353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60611182 eV
energy without entropy = -383.62991192 energy(sigma->0) = -383.61404519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6908816E-01 (-0.3048704E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1607247 magnetization
Broyden mixing:
rms(total) = 0.10514E+00 rms(broyden)= 0.10495E+00
rms(prec ) = 0.12213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
2.3098 1.0854 1.0370 0.7622 0.7622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20255.23004595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.90062387
PAW double counting = 18982.84517805 -18838.56419225
entropy T*S EENTRO = 0.03374535
eigenvalues EBANDS = -2226.80055391
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53702366 eV
energy without entropy = -383.57076902 energy(sigma->0) = -383.54827211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2211027E-01 (-0.2828122E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1557604 magnetization
Broyden mixing:
rms(total) = 0.98627E-01 rms(broyden)= 0.98428E-01
rms(prec ) = 0.11609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1776
2.2482 1.3330 1.0973 1.0973 0.9074 0.3824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20264.43985579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11695055
PAW double counting = 19010.58036460 -18866.27663274
entropy T*S EENTRO = 0.03845351
eigenvalues EBANDS = -2217.81241470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51491339 eV
energy without entropy = -383.55336690 energy(sigma->0) = -383.52773123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2573709E-01 (-0.2320041E-01)
number of electron 184.0000033 magnetization
augmentation part 6.1595379 magnetization
Broyden mixing:
rms(total) = 0.90801E-01 rms(broyden)= 0.90538E-01
rms(prec ) = 0.10414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1241
2.0985 1.8379 1.0618 1.0618 0.7367 0.7367 0.3350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20279.27538016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34466200
PAW double counting = 18993.77686271 -18849.41535497
entropy T*S EENTRO = 0.04363332
eigenvalues EBANDS = -2203.24182040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48917631 eV
energy without entropy = -383.53280963 energy(sigma->0) = -383.50372075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1654240E-01 (-0.1685190E-01)
number of electron 184.0000031 magnetization
augmentation part 6.1544872 magnetization
Broyden mixing:
rms(total) = 0.67157E-01 rms(broyden)= 0.66874E-01
rms(prec ) = 0.79930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1041
2.1287 2.1287 1.0934 1.0934 0.7489 0.7489 0.4455 0.4455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20288.76255044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52106314
PAW double counting = 18984.89171697 -18840.50871586
entropy T*S EENTRO = 0.04368765
eigenvalues EBANDS = -2193.93605656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47263391 eV
energy without entropy = -383.51632156 energy(sigma->0) = -383.48719646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1210516E-01 (-0.2605323E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1528296 magnetization
Broyden mixing:
rms(total) = 0.33771E-01 rms(broyden)= 0.33594E-01
rms(prec ) = 0.44614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2130
2.6161 2.6161 1.1057 1.1057 0.9040 0.9040 0.8596 0.4027 0.4027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20300.73052028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71800499
PAW double counting = 18977.66624310 -18833.25642974
entropy T*S EENTRO = 0.04091249
eigenvalues EBANDS = -2182.17696049
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46052875 eV
energy without entropy = -383.50144124 energy(sigma->0) = -383.47416624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2508326E-02 (-0.1438436E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1507260 magnetization
Broyden mixing:
rms(total) = 0.20513E-01 rms(broyden)= 0.20453E-01
rms(prec ) = 0.27923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
2.9825 2.5857 1.1329 1.1329 1.0662 0.9271 0.9271 0.5790 0.4193 0.4193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20319.71912059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99196244
PAW double counting = 18953.20268310 -18808.75539838
entropy T*S EENTRO = 0.04028267
eigenvalues EBANDS = -2163.49665084
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45802042 eV
energy without entropy = -383.49830309 energy(sigma->0) = -383.47144798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5673184E-02 (-0.6280513E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1495539 magnetization
Broyden mixing:
rms(total) = 0.20171E-01 rms(broyden)= 0.20148E-01
rms(prec ) = 0.25281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2359
3.4340 2.5245 1.1503 1.1503 1.0102 1.0102 0.9767 0.7600 0.7600 0.4095
0.4095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20327.45718485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07570480
PAW double counting = 18939.70344921 -18795.24954174
entropy T*S EENTRO = 0.04072631
eigenvalues EBANDS = -2155.85506851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46369360 eV
energy without entropy = -383.50441992 energy(sigma->0) = -383.47726904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8250078E-02 (-0.2427518E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1487674 magnetization
Broyden mixing:
rms(total) = 0.13224E-01 rms(broyden)= 0.13180E-01
rms(prec ) = 0.17247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
3.9253 2.4588 1.4809 1.1771 1.1771 1.0590 1.0590 0.8450 0.8450 0.6279
0.4132 0.4132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20334.90538559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13179643
PAW double counting = 18923.95260571 -18779.49071836
entropy T*S EENTRO = 0.04048713
eigenvalues EBANDS = -2148.47895019
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47194368 eV
energy without entropy = -383.51243081 energy(sigma->0) = -383.48543939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9994223E-02 (-0.2321317E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1484737 magnetization
Broyden mixing:
rms(total) = 0.81430E-02 rms(broyden)= 0.81066E-02
rms(prec ) = 0.10610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3774
4.5149 2.4896 2.2797 1.2479 1.0754 1.0754 1.0087 1.0087 0.8836 0.8836
0.6125 0.4134 0.4134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20341.36457286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17589058
PAW double counting = 18918.63305908 -18774.17047975
entropy T*S EENTRO = 0.04046128
eigenvalues EBANDS = -2142.07451741
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48193790 eV
energy without entropy = -383.52239918 energy(sigma->0) = -383.49542500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1083179E-01 (-0.1470790E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1485321 magnetization
Broyden mixing:
rms(total) = 0.47972E-02 rms(broyden)= 0.47818E-02
rms(prec ) = 0.62091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
5.7709 2.7534 2.4209 1.1223 1.1223 1.2897 1.1200 1.1200 0.8424 0.8424
0.7944 0.6318 0.4134 0.4134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20346.15357410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18629588
PAW double counting = 18916.32453145 -18771.86228929
entropy T*S EENTRO = 0.04037234
eigenvalues EBANDS = -2137.30632716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49276969 eV
energy without entropy = -383.53314204 energy(sigma->0) = -383.50622714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6239327E-02 (-0.6784808E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1485999 magnetization
Broyden mixing:
rms(total) = 0.49123E-02 rms(broyden)= 0.49006E-02
rms(prec ) = 0.56551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4587
5.9955 2.8397 2.4989 1.2398 1.2398 1.1533 1.0594 1.0594 0.8562 0.8562
0.8329 0.8329 0.4135 0.4135 0.5895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20348.61363127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19144584
PAW double counting = 18917.17549827 -18772.71248595
entropy T*S EENTRO = 0.04036040
eigenvalues EBANDS = -2134.85841748
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49900902 eV
energy without entropy = -383.53936942 energy(sigma->0) = -383.51246249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3751813E-02 (-0.1712087E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1483174 magnetization
Broyden mixing:
rms(total) = 0.38106E-02 rms(broyden)= 0.38100E-02
rms(prec ) = 0.44185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5534
6.6615 3.2073 2.4637 1.6512 1.6512 1.2782 1.0692 1.0692 0.9632 0.9632
0.8414 0.8414 0.4135 0.4135 0.7450 0.6214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20349.22277688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19035079
PAW double counting = 18922.21793367 -18777.75533264
entropy T*S EENTRO = 0.04024117
eigenvalues EBANDS = -2134.25139813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50276083 eV
energy without entropy = -383.54300200 energy(sigma->0) = -383.51617455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5330513E-02 (-0.4758734E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1483976 magnetization
Broyden mixing:
rms(total) = 0.24628E-02 rms(broyden)= 0.24597E-02
rms(prec ) = 0.27317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5430
7.0771 3.2961 2.2556 2.2556 1.2025 1.2025 1.1129 1.1129 0.9681 0.9681
0.8385 0.8385 0.8321 0.8321 0.4135 0.4135 0.6119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20349.87465254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18046174
PAW double counting = 18927.91814206 -18783.45402075
entropy T*S EENTRO = 0.04009092
eigenvalues EBANDS = -2133.59633395
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50809134 eV
energy without entropy = -383.54818227 energy(sigma->0) = -383.52145499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8359808E-03 (-0.4085534E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1483648 magnetization
Broyden mixing:
rms(total) = 0.19536E-02 rms(broyden)= 0.19512E-02
rms(prec ) = 0.21809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5464
7.2915 3.3756 2.3215 2.3215 1.2060 1.2060 1.0600 1.0600 1.1909 1.1909
0.8739 0.8739 0.8136 0.8136 0.7975 0.4135 0.4135 0.6126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20350.01380473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17949416
PAW double counting = 18927.36329613 -18782.89882312
entropy T*S EENTRO = 0.04009345
eigenvalues EBANDS = -2133.45740440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50892733 eV
energy without entropy = -383.54902077 energy(sigma->0) = -383.52229181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7732544E-03 (-0.5713827E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1482650 magnetization
Broyden mixing:
rms(total) = 0.10491E-02 rms(broyden)= 0.10458E-02
rms(prec ) = 0.12928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5734
7.5893 3.7894 2.3675 2.3675 1.2989 1.2989 1.1864 1.1864 1.0173 1.0173
1.0681 0.8725 0.8725 0.8375 0.8375 0.8465 0.4135 0.4135 0.6139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20350.05044072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17697684
PAW double counting = 18926.28298046 -18781.81836837
entropy T*S EENTRO = 0.04009164
eigenvalues EBANDS = -2133.41916162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50970058 eV
energy without entropy = -383.54979222 energy(sigma->0) = -383.52306446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1007321E-02 (-0.3009488E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1482658 magnetization
Broyden mixing:
rms(total) = 0.79921E-03 rms(broyden)= 0.79905E-03
rms(prec ) = 0.96737E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6342
8.0504 4.3361 2.5661 2.5661 1.5101 1.5101 1.0335 1.0335 1.0915 1.0915
1.1166 1.0071 1.0071 0.8645 0.8645 0.7980 0.7980 0.4135 0.4135 0.6129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20350.13293717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17518912
PAW double counting = 18926.53728772 -18782.07279579
entropy T*S EENTRO = 0.04006319
eigenvalues EBANDS = -2133.33573615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51070790 eV
energy without entropy = -383.55077109 energy(sigma->0) = -383.52406230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.7162636E-03 (-0.3145673E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1482820 magnetization
Broyden mixing:
rms(total) = 0.51620E-03 rms(broyden)= 0.51556E-03
rms(prec ) = 0.61045E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6604
8.1148 4.9508 2.5850 2.5850 1.5899 1.5899 1.3348 1.0452 1.0452 1.1239
1.1239 1.0966 1.0966 0.8676 0.8676 0.4135 0.4135 0.7945 0.7945 0.8209
0.6134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20350.19892275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17430531
PAW double counting = 18926.33285049 -18781.86834883
entropy T*S EENTRO = 0.04002816
eigenvalues EBANDS = -2133.26955773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51142416 eV
energy without entropy = -383.55145233 energy(sigma->0) = -383.52476689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2463521E-03 (-0.6123808E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1482539 magnetization
Broyden mixing:
rms(total) = 0.34875E-03 rms(broyden)= 0.34848E-03
rms(prec ) = 0.41357E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7134
8.5309 5.3262 3.0429 2.5488 2.0603 1.5159 1.5159 1.0432 1.0432 1.0980
1.0980 1.2230 0.4135 0.4135 0.8717 0.8717 1.0059 0.9191 0.9191 0.8109
0.8109 0.6132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20350.22097028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17427641
PAW double counting = 18926.34760717 -18781.88333080
entropy T*S EENTRO = 0.04000360
eigenvalues EBANDS = -2133.24747781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51167052 eV
energy without entropy = -383.55167412 energy(sigma->0) = -383.52500505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1805848E-03 (-0.6969661E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1482527 magnetization
Broyden mixing:
rms(total) = 0.23483E-03 rms(broyden)= 0.23372E-03
rms(prec ) = 0.26846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7099
8.5943 5.6985 3.0755 2.4061 2.2741 1.3977 1.3977 1.4069 1.0566 1.0566
1.1213 1.1213 0.4135 0.4135 1.0701 1.0701 0.8750 0.8750 0.8718 0.8718
0.8233 0.8233 0.6132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20350.24980871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17429910
PAW double counting = 18925.62312697 -18781.15887950
entropy T*S EENTRO = 0.03997847
eigenvalues EBANDS = -2133.21878861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51185110 eV
energy without entropy = -383.55182957 energy(sigma->0) = -383.52517726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3715487E-04 (-0.2204042E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1482573 magnetization
Broyden mixing:
rms(total) = 0.25479E-03 rms(broyden)= 0.25438E-03
rms(prec ) = 0.28403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7059
8.6012 5.8155 3.0340 2.3719 2.2213 2.2213 1.3315 1.3315 1.0402 1.0402
1.1688 1.1688 0.4135 0.4135 0.8704 0.8704 1.0614 1.0614 0.6133 0.8681
0.8681 0.9384 0.8084 0.8084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20350.25165278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17419007
PAW double counting = 18925.64217273 -18781.17796472
entropy T*S EENTRO = 0.03997210
eigenvalues EBANDS = -2133.21682684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51188826 eV
energy without entropy = -383.55186035 energy(sigma->0) = -383.52521229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4592200E-04 (-0.2297821E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1482650 magnetization
Broyden mixing:
rms(total) = 0.21593E-03 rms(broyden)= 0.21547E-03
rms(prec ) = 0.23358E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7502
8.7291 6.2904 3.7327 2.6767 2.3022 2.3022 1.1688 1.1688 1.0470 1.0470
1.1655 1.1655 1.1995 1.1995 0.4135 0.4135 0.8683 0.8683 1.0483 1.0483
0.6132 0.8094 0.8094 0.8336 0.8336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20350.26141477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17416596
PAW double counting = 18925.73373385 -18781.26954567
entropy T*S EENTRO = 0.03996076
eigenvalues EBANDS = -2133.20705549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51193418 eV
energy without entropy = -383.55189494 energy(sigma->0) = -383.52525443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1953284E-04 (-0.1132986E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1482624 magnetization
Broyden mixing:
rms(total) = 0.17261E-03 rms(broyden)= 0.17236E-03
rms(prec ) = 0.18629E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7466
8.7110 6.4597 3.8337 2.5615 2.2960 2.2960 1.5230 1.5230 1.2333 1.2333
1.0250 1.0250 1.0832 1.0832 0.4135 0.4135 1.0963 1.0963 0.8682 0.8682
0.6132 0.8079 0.8079 0.8640 0.8640 0.8113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20350.26975960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17422587
PAW double counting = 18925.71503046 -18781.25082664
entropy T*S EENTRO = 0.03995004
eigenvalues EBANDS = -2133.19879502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51195371 eV
energy without entropy = -383.55190375 energy(sigma->0) = -383.52527039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8438055E-05 (-0.8331488E-07)
number of electron 184.0000032 magnetization
augmentation part 6.1482624 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.03651558
-Hartree energ DENC = -20350.27069024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17425343
PAW double counting = 18925.75405693 -18781.28981394
entropy T*S EENTRO = 0.03994314
eigenvalues EBANDS = -2133.19793264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51196215 eV
energy without entropy = -383.55190529 energy(sigma->0) = -383.52527653
--------------------------------------------------------------------------------------------------------
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 -57.5726 2 -57.4061 3 -57.9592 4 -57.6640 5 -57.5782
6 -58.0317 7 -93.0507 8 -93.5125 9 -93.0177 10 -92.7487
11 -92.7359 12 -93.1904 13 -93.5867 14 -93.1556 15 -92.7993
16 -92.8916 17 -79.3544 18 -79.6889 19 -80.4188 20 -80.2381
21 -79.5131 22 -79.8366 23 -80.5125 24 -80.3001 25 -71.9276
26 -72.1794 27 -72.1990 28 -71.9443 29 -72.4235 30 -72.2547
31 -41.6868 32 -41.5931 33 -43.3989 34 -41.2028 35 -41.1588
36 -41.2636 37 -41.7570 38 -41.7915 39 -41.7266 40 -44.7435
41 -44.6812 42 -39.7183 43 -39.6919 44 -39.6609 45 -39.7231
46 -39.6897 47 -39.7708 48 -42.8758 49 -42.8956 50 -42.8750
51 -42.9224 52 -41.7842 53 -41.6934 54 -43.5483 55 -41.3901
56 -41.3196 57 -41.4655 58 -41.8256 59 -41.8568 60 -41.8064
61 -44.8381 62 -44.7371 63 -39.9253 64 -39.8911 65 -39.8309
66 -39.8211 67 -39.7970 68 -39.8724 69 -43.1331 70 -43.1332
71 -42.9742 72 -42.9969
E-fermi : -5.1383 XC(G=0): -1.0365 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0726 2.00000
2 -24.9958 2.00000
3 -24.5181 2.00000
4 -24.4414 2.00000
5 -24.1747 2.00000
6 -24.0446 2.00000
7 -23.6659 2.00000
8 -23.5125 2.00000
9 -20.6282 2.00000
10 -20.4624 2.00000
11 -20.3844 2.00000
12 -20.2743 2.00000
13 -19.5732 2.00000
14 -19.4912 2.00000
15 -17.3073 2.00000
16 -17.2174 2.00000
17 -16.8135 2.00000
18 -16.6869 2.00000
19 -16.4083 2.00000
20 -16.2602 2.00000
21 -13.7288 2.00000
22 -13.5780 2.00000
23 -13.3876 2.00000
24 -13.2069 2.00000
25 -12.8196 2.00000
26 -12.7658 2.00000
27 -12.5699 2.00000
28 -12.4989 2.00000
29 -12.2763 2.00000
30 -12.1106 2.00000
31 -11.7363 2.00000
32 -11.5941 2.00000
33 -11.5323 2.00000
34 -11.3869 2.00000
35 -11.3130 2.00000
36 -11.2642 2.00000
37 -10.6022 2.00000
38 -10.4855 2.00000
39 -10.2590 2.00000
40 -10.1609 2.00000
41 -10.0199 2.00000
42 -9.9128 2.00000
43 -9.8637 2.00000
44 -9.7746 2.00000
45 -9.6739 2.00000
46 -9.6391 2.00000
47 -9.5371 2.00000
48 -9.4833 2.00000
49 -9.4390 2.00000
50 -9.3666 2.00000
51 -9.2993 2.00000
52 -9.2103 2.00000
53 -9.1444 2.00000
54 -9.1074 2.00000
55 -9.0630 2.00000
56 -8.9164 2.00000
57 -8.8181 2.00000
58 -8.7018 2.00000
59 -8.6757 2.00000
60 -8.6139 2.00000
61 -8.4660 2.00000
62 -8.4225 2.00000
63 -8.2493 2.00000
64 -8.1650 2.00000
65 -8.1254 2.00000
66 -8.0551 2.00000
67 -7.9519 2.00000
68 -7.9078 2.00000
69 -7.8716 2.00000
70 -7.7808 2.00000
71 -7.5550 2.00000
72 -7.4412 2.00000
73 -7.4412 2.00000
74 -7.3336 2.00000
75 -7.2205 2.00000
76 -7.1046 2.00000
77 -7.0390 2.00000
78 -7.0206 2.00000
79 -6.8894 2.00000
80 -6.8270 2.00000
81 -6.7844 2.00000
82 -6.7235 2.00000
83 -6.7124 2.00000
84 -6.5475 2.00000
85 -6.1263 2.00000
86 -6.0658 2.00000
87 -5.9315 2.00000
88 -5.8580 2.00000
89 -5.5692 2.00940
90 -5.3504 2.06068
91 -5.3099 2.00688
92 -5.2792 1.92302
93 -0.8428 -0.00000
94 -0.7561 -0.00000
95 -0.4066 -0.00000
96 -0.3247 -0.00000
97 -0.2022 -0.00000
98 -0.1176 -0.00000
99 -0.0542 -0.00000
100 -0.0286 -0.00000
101 0.1538 -0.00000
102 0.2320 0.00000
103 0.2812 0.00000
104 0.3509 0.00000
105 0.3806 0.00000
106 0.4014 0.00000
107 0.5013 0.00000
108 0.5181 0.00000
109 0.5487 0.00000
110 0.6098 0.00000
111 0.6416 0.00000
112 0.6561 0.00000
113 0.6764 0.00000
114 0.7079 0.00000
115 0.7564 0.00000
116 0.7658 0.00000
117 0.8065 0.00000
118 0.8154 0.00000
119 0.8262 0.00000
120 0.8511 0.00000
121 0.9061 0.00000
122 0.9198 0.00000
123 0.9235 0.00000
124 1.0466 0.00000
125 1.0542 0.00000
126 1.0781 0.00000
127 1.0942 0.00000
128 1.1139 0.00000
129 1.1497 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.998 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.434
-0.004 -0.006 8.445 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.652 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.244 -3.068 0.101 0.202 -0.036 0.015 0.031 -0.006
-3.068 1.327 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5044.28527 3706.60852 5242.12988 607.52182 -453.01061 1368.53758
Hartree 7037.43281 5837.52126 7475.31846 508.38661 -379.41653 1321.87755
E(xc) -723.82787 -724.06078 -723.88179 0.27843 -0.29574 -0.09832
Local -14073.53758-11533.56497-14684.05032 -1107.66667 810.59624 -2692.27374
n-local -65.33510 -63.09293 -64.49676 0.01142 -0.32932 -1.27134
augment 10.97477 10.22474 10.05786 -0.36702 1.47787 -0.03880
Kinetic 2746.17419 2742.55810 2720.99233 -7.84394 20.98042 3.62594
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0707569 -11.0433238 -11.1676017 0.3206613 0.0023185 0.3588743
in kB -1.9708129 -1.9659292 -1.9880531 0.0570840 0.0004127 0.0638867
external PRESSURE = -1.9749317 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
-----------------------------------------------------------------------------------------------
0.949E+02 -.310E+02 -.107E+03 -.937E+02 0.296E+02 0.103E+03 -.115E+01 0.136E+01 0.330E+01 -.331E-04 -.211E-04 0.131E-04
0.537E+02 0.182E+03 0.274E+02 -.534E+02 -.179E+03 -.272E+02 -.321E+00 -.304E+01 -.272E+00 -.196E-04 -.336E-04 -.519E-04
0.151E+03 0.112E+03 0.248E+02 -.149E+03 -.109E+03 -.245E+02 -.166E+01 -.258E+01 -.247E+00 -.488E-05 0.152E-04 0.401E-05
-.125E+03 -.285E+02 -.105E+03 0.123E+03 0.286E+02 0.102E+03 0.267E+01 -.187E+00 0.258E+01 -.312E-04 -.166E-03 -.159E-04
0.832E+02 -.548E+02 -.885E+02 -.804E+02 0.543E+02 0.872E+02 -.283E+01 0.567E+00 0.128E+01 0.195E-03 -.106E-03 0.844E-04
0.551E+02 -.148E+03 -.633E+02 -.528E+02 0.147E+03 0.620E+02 -.221E+01 0.166E+01 0.124E+01 -.802E-06 -.141E-03 0.517E-04
0.802E+02 0.546E+02 -.167E+01 -.823E+02 -.564E+02 0.750E-01 0.216E+01 0.182E+01 0.161E+01 -.423E-04 -.137E-06 -.378E-04
0.114E+03 0.230E+02 -.219E+02 -.114E+03 -.259E+02 0.235E+02 0.133E+00 0.288E+01 -.162E+01 -.615E-04 -.822E-05 0.100E-04
-.292E+02 -.159E+03 0.262E+02 0.309E+02 0.162E+03 -.274E+02 -.162E+01 -.241E+01 0.120E+01 -.106E-03 0.197E-03 -.111E-03
-.564E+02 0.946E+02 0.744E+02 0.580E+02 -.955E+02 -.753E+02 -.163E+01 0.969E+00 0.854E+00 0.379E-03 -.756E-04 -.754E-04
0.115E+02 0.162E+03 -.748E+02 -.117E+02 -.164E+03 0.762E+02 0.225E+00 0.217E+01 -.134E+01 0.714E-04 -.237E-03 0.109E-03
-.276E+02 -.486E+02 -.469E+02 0.258E+02 0.514E+02 0.473E+02 0.175E+01 -.277E+01 -.397E+00 0.801E-04 -.487E-04 0.794E-04
-.388E+02 -.875E+02 -.566E+02 0.368E+02 0.871E+02 0.592E+02 0.209E+01 0.423E+00 -.259E+01 0.408E-04 -.104E-03 -.534E-04
-.204E+03 0.101E+03 0.500E+02 0.206E+03 -.103E+03 -.515E+02 -.198E+01 0.220E+01 0.147E+01 -.102E-03 -.270E-03 0.161E-03
0.577E+02 0.976E+02 0.871E+02 -.594E+02 -.980E+02 -.887E+02 0.181E+01 0.293E+00 0.155E+01 0.222E-03 0.146E-03 0.344E-03
0.803E+02 0.108E+03 -.982E+02 -.819E+02 -.108E+03 0.100E+03 0.143E+01 0.181E+00 -.213E+01 0.235E-03 -.207E-05 0.130E-04
-.910E+02 -.651E+02 0.260E+03 0.127E+03 0.624E+02 -.270E+03 -.360E+02 0.269E+01 0.104E+02 -.262E-04 -.676E-04 -.504E-04
0.691E+02 -.557E+02 -.104E+03 -.760E+02 0.528E+02 0.121E+03 0.688E+01 0.291E+01 -.176E+02 -.183E-03 0.352E-04 -.137E-03
0.600E+02 -.111E+03 0.243E+03 -.263E+02 0.102E+03 -.241E+03 -.338E+02 0.884E+01 -.165E+01 0.289E-04 -.133E-03 -.407E-05
0.229E+03 -.228E+03 -.517E+02 -.213E+03 0.261E+03 0.432E+02 -.159E+02 -.332E+02 0.856E+01 0.566E-04 -.846E-04 0.807E-04
-.244E+02 0.247E+02 0.290E+03 0.910E+01 -.534E+02 -.308E+03 0.153E+02 0.287E+02 0.186E+02 0.223E-03 -.571E-04 0.126E-03
-.197E+03 0.456E+02 -.833E+02 0.202E+03 -.438E+02 0.980E+02 -.531E+01 -.181E+01 -.146E+02 -.153E-04 -.292E-03 0.337E-04
-.811E+02 -.117E+03 0.249E+03 0.703E+02 0.842E+02 -.255E+03 0.108E+02 0.327E+02 0.559E+01 -.137E-05 -.353E-03 -.936E-04
-.305E+03 -.171E+03 -.279E+02 0.332E+03 0.157E+03 0.451E+01 -.263E+02 0.139E+02 0.234E+02 -.844E-06 -.296E-03 -.153E-03
-.144E+02 0.488E+02 -.589E+01 0.143E+02 -.504E+02 0.629E+01 0.893E-01 0.160E+01 -.401E+00 0.117E-03 -.300E-04 -.890E-04
0.924E+02 0.409E+02 -.201E+03 -.913E+02 -.562E+02 0.204E+03 -.113E+01 0.153E+02 -.313E+01 0.280E-04 0.779E-04 0.153E-03
-.480E+01 -.120E+03 0.631E+02 -.897E+01 0.120E+03 -.678E+02 0.138E+02 -.179E+00 0.469E+01 0.326E-03 0.989E-04 -.114E-04
-.321E+02 0.125E+03 -.354E+00 0.311E+02 -.126E+03 0.730E+00 0.108E+01 0.768E+00 -.124E+00 0.193E-03 -.610E-04 0.239E-03
-.629E+02 0.773E+02 -.209E+03 0.500E+02 -.825E+02 0.215E+03 0.132E+02 0.522E+01 -.548E+01 0.106E-03 -.317E-04 0.843E-04
-.693E+02 0.181E+03 0.991E+02 0.554E+02 -.182E+03 -.105E+03 0.139E+02 0.128E+01 0.600E+01 -.567E-04 0.339E-03 0.294E-03
0.431E+02 0.278E+02 -.718E+02 -.447E+02 -.305E+02 0.760E+02 0.162E+01 0.270E+01 -.421E+01 -.236E-04 -.105E-05 0.236E-04
0.825E+01 -.737E+02 -.427E+02 -.712E+01 0.785E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.124E-04 0.287E-05 0.166E-04
0.446E+02 -.464E+02 0.774E+02 -.507E+02 0.497E+02 -.813E+02 0.614E+01 -.335E+01 0.395E+01 -.592E-05 -.802E-05 -.148E-04
0.256E+02 0.631E+02 -.495E+02 -.264E+02 -.654E+02 0.543E+02 0.717E+00 0.230E+01 -.482E+01 -.956E-05 -.236E-04 0.520E-05
-.372E+02 0.598E+02 0.337E+02 0.418E+02 -.617E+02 -.357E+02 -.466E+01 0.190E+01 0.197E+01 0.148E-04 -.305E-04 -.250E-04
0.485E+02 0.582E+02 0.411E+02 -.524E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 -.106E-04 -.215E-04 -.250E-04
0.710E+02 0.143E+02 0.469E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.553E+00 0.367E+01 0.108E-05 -.604E-06 0.994E-06
0.558E+02 0.406E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.681E-05 0.669E-05 0.803E-05
0.217E+01 0.677E+02 0.277E+02 0.109E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 -.121E-04 0.131E-04 -.623E-06
0.635E+02 -.603E+02 0.932E+02 -.681E+02 0.643E+02 -.988E+02 0.457E+01 -.402E+01 0.565E+01 0.319E-05 -.187E-04 -.102E-04
0.112E+03 0.369E+00 -.449E+02 -.120E+03 -.225E+01 0.483E+02 0.736E+01 0.187E+01 -.336E+01 0.216E-04 -.108E-05 0.130E-04
-.135E+02 -.343E+02 0.483E+02 0.145E+02 0.352E+02 -.511E+02 -.102E+01 -.865E+00 0.286E+01 0.115E-04 0.203E-04 -.314E-04
0.698E+01 -.625E+02 -.270E+02 -.704E+01 0.650E+02 0.288E+02 0.593E-01 -.244E+01 -.189E+01 -.484E-06 0.354E-04 0.489E-05
-.154E+02 0.411E+02 -.854E+01 0.169E+02 -.432E+02 0.101E+02 -.148E+01 0.214E+01 -.160E+01 0.740E-04 -.392E-04 0.229E-04
-.809E+01 0.226E+02 0.556E+02 0.820E+01 -.233E+02 -.586E+02 -.117E+00 0.727E+00 0.299E+01 0.494E-04 -.184E-04 -.437E-04
0.251E+02 0.597E+02 -.149E+01 -.271E+02 -.618E+02 0.237E+00 0.195E+01 0.205E+01 0.125E+01 -.155E-05 -.521E-04 -.165E-04
-.180E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.246E+01 0.146E+01 -.124E+01 0.715E-04 -.409E-04 0.292E-04
0.853E+02 -.192E+02 -.260E+02 -.920E+02 0.214E+02 0.248E+02 0.673E+01 -.224E+01 0.112E+01 -.717E-04 0.327E-04 0.148E-04
-.192E+02 -.433E+02 -.782E+02 0.226E+02 0.475E+02 0.829E+02 -.337E+01 -.421E+01 -.473E+01 0.489E-04 0.492E-04 0.716E-04
-.436E+02 -.386E+02 0.678E+02 0.484E+02 0.408E+02 -.728E+02 -.479E+01 -.216E+01 0.493E+01 0.690E-04 0.231E-04 -.380E-04
-.332E+01 -.540E+02 -.596E+02 0.447E+01 0.572E+02 0.659E+02 -.115E+01 -.320E+01 -.633E+01 0.563E-04 0.252E-04 0.391E-04
-.199E+02 -.101E+02 -.857E+02 0.193E+02 0.102E+02 0.909E+02 0.549E+00 -.101E+00 -.523E+01 -.104E-04 -.386E-04 0.155E-04
-.931E+02 0.162E+02 -.779E+01 0.980E+02 -.180E+02 0.694E+01 -.489E+01 0.181E+01 0.845E+00 -.257E-04 -.337E-04 -.451E-05
-.357E+02 -.623E+02 0.743E+02 0.386E+02 0.692E+02 -.772E+02 -.299E+01 -.687E+01 0.289E+01 0.498E-04 0.446E-04 -.195E-04
0.154E+02 -.371E+01 -.806E+02 -.155E+02 0.272E+01 0.858E+02 0.376E-01 0.991E+00 -.528E+01 0.353E-04 -.400E-04 0.562E-04
0.442E+02 0.251E+02 0.645E+01 -.474E+02 -.288E+02 -.878E+01 0.325E+01 0.365E+01 0.234E+01 0.506E-04 -.318E-04 0.306E-04
0.414E+02 -.641E+02 -.976E+01 -.436E+02 0.690E+02 0.898E+01 0.214E+01 -.481E+01 0.784E+00 0.336E-04 -.847E-05 0.197E-04
0.113E+02 -.817E+02 0.139E+02 -.114E+02 0.867E+02 -.161E+02 0.168E+00 -.493E+01 0.214E+01 0.485E-06 -.773E-04 0.299E-04
0.448E+01 -.351E+02 -.734E+02 -.425E+01 0.357E+02 0.788E+02 -.229E+00 -.559E+00 -.532E+01 -.490E-05 -.324E-04 -.334E-05
0.623E+02 -.143E+02 -.406E+00 -.671E+02 0.120E+02 -.700E+00 0.474E+01 0.232E+01 0.111E+01 0.504E-04 -.934E-05 0.219E-04
-.353E+02 -.887E+02 0.867E+02 0.374E+02 0.950E+02 -.918E+02 -.206E+01 -.627E+01 0.505E+01 -.817E-05 -.886E-04 0.398E-05
-.369E+02 -.901E+02 -.711E+02 0.372E+02 0.961E+02 0.767E+02 -.340E+00 -.603E+01 -.568E+01 -.744E-05 -.983E-04 -.510E-04
-.458E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.717E+00 0.161E+00 0.298E+01 -.726E-05 -.376E-05 0.542E-04
-.707E+02 0.255E+02 -.192E+02 0.731E+02 -.264E+02 0.209E+02 -.244E+01 0.847E+00 -.170E+01 -.444E-04 -.149E-04 0.284E-04
0.379E+02 0.430E+02 -.432E+00 -.405E+02 -.443E+02 0.142E+01 0.263E+01 0.134E+01 -.978E+00 0.574E-04 0.285E-04 0.536E-04
0.764E+01 0.883E+00 0.518E+02 -.818E+01 0.923E+00 -.543E+02 0.541E+00 -.179E+01 0.250E+01 0.445E-04 0.538E-06 0.506E-04
0.385E+02 -.317E+01 -.269E+02 -.408E+02 0.516E+01 0.271E+02 0.232E+01 -.201E+01 -.181E+00 0.785E-04 -.333E-04 0.312E-04
0.191E+02 0.565E+02 -.247E+02 -.202E+02 -.594E+02 0.251E+02 0.110E+01 0.286E+01 -.374E+00 0.580E-04 0.480E-04 0.978E-05
-.277E+02 -.580E+02 -.550E+02 0.290E+02 0.649E+02 0.567E+02 -.133E+01 -.689E+01 -.169E+01 0.427E-05 -.386E-04 0.304E-05
-.752E+02 0.570E+02 -.449E+02 0.809E+02 -.612E+02 0.464E+02 -.568E+01 0.415E+01 -.150E+01 -.192E-04 0.211E-04 -.128E-04
-.698E+02 0.114E+02 0.646E+02 0.750E+02 -.985E+01 -.694E+02 -.514E+01 -.154E+01 0.476E+01 -.386E-04 0.530E-04 0.792E-04
-.347E+02 0.829E+02 -.332E+02 0.366E+02 -.883E+02 0.375E+02 -.194E+01 0.538E+01 -.431E+01 -.232E-04 0.115E-03 0.275E-04
-----------------------------------------------------------------------------------------------
0.392E+02 -.587E+02 -.327E+02 0.512E-12 0.369E-12 -.121E-12 -.392E+02 0.587E+02 0.327E+02 0.216E-02 -.199E-02 0.147E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15254 10.57481 4.64731 0.001569 0.001600 0.003100
7.71161 7.97118 3.91563 -0.009512 -0.000833 0.001981
3.80536 9.14953 3.16661 -0.004513 0.000571 -0.001267
19.65331 12.74244 7.54221 0.006011 -0.008933 -0.005934
16.75643 11.58832 7.56210 0.000542 -0.009133 0.018049
18.15482 15.48468 7.54104 0.001340 0.005536 0.000828
7.77069 9.83487 4.02088 0.001419 -0.004522 0.009192
4.75107 10.74398 3.43308 0.007975 0.006785 -0.000091
10.51479 10.81824 5.16158 0.035801 0.021351 0.011206
13.18975 9.52829 5.17214 -0.013745 0.014387 -0.012963
10.94634 8.47660 7.02768 0.009889 0.025132 0.015950
18.46865 11.46532 6.82463 -0.005880 0.021231 -0.002230
19.58129 14.47497 6.86935 0.024624 0.024688 0.021338
19.37944 8.41377 6.77052 -0.062788 -0.023414 -0.070135
17.43169 6.38635 5.71373 0.053064 -0.127894 -0.069356
17.27880 7.30285 8.64102 -0.173800 -0.070290 -0.379896
8.14849 10.49611 2.55368 0.001324 -0.003074 -0.013494
8.97098 10.23963 5.08443 -0.030127 -0.008807 -0.007412
5.48572 11.25919 2.01801 -0.005044 -0.004520 0.003347
3.69148 11.96743 3.83745 0.001968 -0.002281 0.002375
18.39763 11.63158 5.18002 -0.003392 0.003745 0.006897
19.06075 9.97098 7.18806 0.014355 -0.009138 0.020990
19.45266 14.26021 5.21277 -0.005639 -0.011912 -0.011273
21.01039 15.30331 7.10351 -0.015214 0.009123 0.006971
11.55729 9.56082 5.78630 0.013413 -0.002415 -0.003100
10.07137 9.23165 8.30911 -0.009021 -0.006212 -0.001319
13.84906 11.12254 5.26413 -0.011068 -0.003783 0.003591
18.01872 7.36821 7.03859 0.026882 0.090269 0.251686
18.33388 7.67839 9.93936 0.173159 0.041940 0.129268
18.48100 5.12990 5.15276 -0.044630 0.050968 -0.007634
5.80444 10.00216 5.52458 0.002238 0.007125 -0.004747
6.38845 11.59157 5.00970 -0.001505 -0.003342 -0.004346
7.38335 10.89888 2.09174 0.001602 -0.002111 -0.000099
7.55685 7.51063 4.90274 -0.003177 -0.003038 0.004579
8.66298 7.59041 3.51422 0.004185 -0.002636 -0.000536
6.90843 7.62945 3.24489 -0.000470 0.002320 0.000952
3.01015 9.27391 2.41552 -0.000097 0.000823 0.000090
3.33910 8.79489 4.09929 -0.004052 -0.000305 0.000428
4.47780 8.35362 2.81232 -0.002192 -0.001116 0.000460
4.93141 11.72269 1.37064 -0.007248 0.003509 -0.002900
2.84010 11.71944 4.22820 -0.003314 -0.003083 0.003984
11.00676 11.21876 3.81332 -0.002703 0.001055 0.007091
10.48075 11.99610 6.07764 -0.002931 -0.009027 -0.006617
13.90998 8.48046 5.96093 0.000270 -0.011462 0.000022
13.25307 9.18169 3.72007 0.000342 -0.003317 0.004831
10.00247 7.49392 6.42377 -0.006354 -0.011278 -0.005791
12.13035 7.79110 7.61701 0.000173 -0.000144 -0.002703
9.12278 9.56160 8.14404 0.009320 -0.006663 -0.002814
10.55091 9.84074 8.96859 -0.005106 0.000093 -0.004832
14.53565 11.42183 4.57541 0.009971 -0.003619 -0.008625
14.02261 11.56709 6.16284 -0.006497 -0.004110 -0.010517
19.52964 12.77290 8.63835 0.002584 0.003414 0.004190
20.67567 12.36761 7.35529 -0.000013 0.007840 -0.002125
18.76874 12.47789 4.85190 -0.004619 -0.005681 0.003012
16.75946 11.39010 8.64466 0.000865 0.007811 -0.002747
16.09592 10.84822 7.08474 0.008078 0.000526 0.009742
16.32251 12.58706 7.39771 0.001403 -0.005407 0.002915
18.13218 16.49305 7.09951 0.000947 -0.000708 0.001375
18.21619 15.59535 8.63518 0.001304 0.002211 -0.001712
17.19297 15.00161 7.31295 -0.007789 0.000165 0.001295
19.69427 15.00746 4.64328 0.003809 0.006541 -0.005728
21.02103 16.00371 7.77392 -0.002751 -0.013607 -0.014739
19.72359 8.31189 5.31857 0.010719 0.005820 0.012384
20.55327 8.00591 7.59193 0.024231 -0.002323 0.027367
16.17888 5.74667 6.20673 -0.012351 0.006136 0.010680
17.18658 7.24239 4.52081 -0.003270 0.018301 -0.015047
16.16096 8.29003 8.73320 0.024689 -0.015915 0.024473
16.76247 5.91340 8.81488 0.018947 0.010880 0.024255
18.53040 8.64936 10.16697 -0.011856 0.028904 0.017263
19.14404 7.09704 10.14026 0.001493 -0.015360 0.012529
19.21991 5.35259 4.48931 -0.014944 -0.007956 0.012494
18.76726 4.37477 5.77186 -0.002888 -0.001426 -0.010453
-----------------------------------------------------------------------------------
total drift: -0.014247 -0.019300 0.015219
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5119621489 eV
energy without entropy= -383.5519052865 energy(sigma->0) = -383.52527653
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.960
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.904
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.982 0.237 1.897
16 0.680 0.980 0.236 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.963 2.234 0.014 3.211
27 0.964 2.236 0.014 3.213
28 0.974 2.195 0.006 3.175
29 0.963 2.240 0.014 3.217
30 0.964 2.233 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 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 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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): 702.637
User time (sec): 632.448
System time (sec): 70.189
Elapsed time (sec): 705.299
Maximum memory used (kb): 1306752.
Average memory used (kb): N/A
Minor page faults: 375467
Major page faults: 0
Voluntary context switches: 12561