./iterations/neb0_image02_iter4_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 2024.09.28 23:05:58
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 36 1.10 35 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 1.72 28 1.76
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 1.76
29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.72
30 0.616 0.257 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 0.140- 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 0.484 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 0.569 0.576- 5 1.10
56 0.536 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 0.433 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)
0.205088290 0.528703950 0.309851720
0.257052320 0.398552540 0.260993070
0.126855630 0.457487470 0.211095780
0.655102940 0.637088540 0.502830960
0.558512940 0.579402050 0.504005340
0.605164810 0.774214330 0.502710260
0.259015450 0.491737080 0.268021300
0.158379620 0.537220810 0.228870980
0.350487910 0.540940360 0.344071790
0.439664770 0.476468140 0.344841620
0.364855220 0.423816400 0.468515800
0.615613740 0.573259660 0.454933460
0.652753500 0.723758520 0.458023920
0.645913930 0.420651260 0.451302520
0.581044650 0.319242370 0.380900700
0.575933410 0.365150470 0.575845890
0.271647320 0.524922440 0.170258340
0.298996950 0.511992690 0.339012990
0.182884000 0.563006700 0.134567100
0.123040610 0.598382560 0.255729500
0.613330470 0.581540460 0.345286440
0.635306730 0.498516880 0.479193570
0.648413960 0.713002740 0.347514050
0.700362360 0.765104450 0.473649760
0.385233550 0.478010340 0.385692690
0.335726090 0.461639450 0.553915090
0.461635900 0.556169820 0.351015500
0.600591530 0.368468010 0.469465910
0.611137000 0.383926270 0.662886470
0.616069130 0.256556070 0.343652630
0.193478810 0.500103370 0.368335450
0.212915610 0.579534700 0.334036280
0.246083470 0.544932660 0.139507300
0.251904170 0.375588960 0.326858840
0.288784890 0.379544400 0.234204070
0.230286460 0.381439820 0.216291150
0.100338420 0.463662890 0.161046910
0.111324140 0.439730600 0.273276900
0.149269870 0.417690100 0.187472590
0.164411920 0.586121590 0.091350020
0.094670580 0.586007200 0.281820220
0.366871910 0.560893430 0.254168270
0.349347840 0.599773280 0.405135010
0.463677930 0.424051890 0.397467920
0.441772230 0.459148170 0.248070760
0.333357950 0.374649890 0.428241570
0.404306580 0.389575960 0.507810930
0.304099470 0.478109120 0.542974810
0.351735160 0.492008680 0.597920670
0.484498700 0.571123250 0.305031040
0.467462930 0.578346100 0.410986590
0.650967790 0.638650430 0.575933040
0.689162470 0.618303970 0.490395250
0.625646820 0.623921200 0.323459300
0.558684520 0.569449990 0.576102760
0.536450810 0.542467120 0.472193720
0.544087770 0.629385740 0.493137070
0.604412640 0.824633090 0.473325620
0.607223070 0.779724350 0.575644910
0.573095720 0.750034250 0.487504370
0.656470210 0.750393670 0.309570760
0.700710150 0.800153350 0.518274720
0.657469470 0.415587450 0.354564600
0.685107400 0.400265830 0.506101210
0.539265790 0.287238350 0.413790590
0.572873000 0.362112560 0.301327900
0.538738360 0.414550410 0.582118200
0.558715860 0.295743930 0.587635480
0.617710310 0.432507090 0.677829330
0.638148430 0.354802060 0.675974780
0.640696590 0.267616800 0.299385720
0.625626930 0.218792420 0.384876350
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)
0.20508829 0.52870395 0.30985172
0.25705232 0.39855254 0.26099307
0.12685563 0.45748747 0.21109578
0.65510294 0.63708854 0.50283096
0.55851294 0.57940205 0.50400534
0.60516481 0.77421433 0.50271026
0.25901545 0.49173708 0.26802130
0.15837962 0.53722081 0.22887098
0.35048791 0.54094036 0.34407179
0.43966477 0.47646814 0.34484162
0.36485522 0.42381640 0.46851580
0.61561374 0.57325966 0.45493346
0.65275350 0.72375852 0.45802392
0.64591393 0.42065126 0.45130252
0.58104465 0.31924237 0.38090070
0.57593341 0.36515047 0.57584589
0.27164732 0.52492244 0.17025834
0.29899695 0.51199269 0.33901299
0.18288400 0.56300670 0.13456710
0.12304061 0.59838256 0.25572950
0.61333047 0.58154046 0.34528644
0.63530673 0.49851688 0.47919357
0.64841396 0.71300274 0.34751405
0.70036236 0.76510445 0.47364976
0.38523355 0.47801034 0.38569269
0.33572609 0.46163945 0.55391509
0.46163590 0.55616982 0.35101550
0.60059153 0.36846801 0.46946591
0.61113700 0.38392627 0.66288647
0.61606913 0.25655607 0.34365263
0.19347881 0.50010337 0.36833545
0.21291561 0.57953470 0.33403628
0.24608347 0.54493266 0.13950730
0.25190417 0.37558896 0.32685884
0.28878489 0.37954440 0.23420407
0.23028646 0.38143982 0.21629115
0.10033842 0.46366289 0.16104691
0.11132414 0.43973060 0.27327690
0.14926987 0.41769010 0.18747259
0.16441192 0.58612159 0.09135002
0.09467058 0.58600720 0.28182022
0.36687191 0.56089343 0.25416827
0.34934784 0.59977328 0.40513501
0.46367793 0.42405189 0.39746792
0.44177223 0.45914817 0.24807076
0.33335795 0.37464989 0.42824157
0.40430658 0.38957596 0.50781093
0.30409947 0.47810912 0.54297481
0.35173516 0.49200868 0.59792067
0.48449870 0.57112325 0.30503104
0.46746293 0.57834610 0.41098659
0.65096779 0.63865043 0.57593304
0.68916247 0.61830397 0.49039525
0.62564682 0.62392120 0.32345930
0.55868452 0.56944999 0.57610276
0.53645081 0.54246712 0.47219372
0.54408777 0.62938574 0.49313707
0.60441264 0.82463309 0.47332562
0.60722307 0.77972435 0.57564491
0.57309572 0.75003425 0.48750437
0.65647021 0.75039367 0.30957076
0.70071015 0.80015335 0.51827472
0.65746947 0.41558745 0.35456460
0.68510740 0.40026583 0.50610121
0.53926579 0.28723835 0.41379059
0.57287300 0.36211256 0.30132790
0.53873836 0.41455041 0.58211820
0.55871586 0.29574393 0.58763548
0.61771031 0.43250709 0.67782933
0.63814843 0.35480206 0.67597478
0.64069659 0.26761680 0.29938572
0.62562693 0.21879242 0.38487635
position of ions in cartesian coordinates (Angst):
6.15264870 10.57407900 4.64777580
7.71156960 7.97105080 3.91489605
3.80566890 9.14974940 3.16643670
19.65308820 12.74177080 7.54246440
16.75538820 11.58804100 7.56008010
18.15494430 15.48428660 7.54065390
7.77046350 9.83474160 4.02031950
4.75138860 10.74441620 3.43306470
10.51463730 10.81880720 5.16107685
13.18994310 9.52936280 5.17262430
10.94565660 8.47632800 7.02773700
18.46841220 11.46519320 6.82400190
19.58260500 14.47517040 6.87035880
19.37741790 8.41302520 6.76953780
17.43133950 6.38484740 5.71351050
17.27800230 7.30300940 8.63768835
8.14941960 10.49844880 2.55387510
8.96990850 10.23985380 5.08519485
5.48652000 11.26013400 2.01850650
3.69121830 11.96765120 3.83594250
18.39991410 11.63080920 5.17929660
19.05920190 9.97033760 7.18790355
19.45241880 14.26005480 5.21271075
21.01087080 15.30208900 7.10474640
11.55700650 9.56020680 5.78539035
10.07178270 9.23278900 8.30872635
13.84907700 11.12339640 5.26523250
18.01774590 7.36936020 7.04198865
18.33411000 7.67852540 9.94329705
18.48207390 5.13112140 5.15478945
5.80436430 10.00206740 5.52503175
6.38746830 11.59069400 5.01054420
7.38250410 10.89865320 2.09260950
7.55712510 7.51177920 4.90288260
8.66354670 7.59088800 3.51306105
6.90859380 7.62879640 3.24436725
3.01015260 9.27325780 2.41570365
3.33972420 8.79461200 4.09915350
4.47809610 8.35380200 2.81208885
4.93235760 11.72243180 1.37025030
2.84011740 11.72014400 4.22730330
11.00615730 11.21786860 3.81252405
10.48043520 11.99546560 6.07702515
13.91033790 8.48103780 5.96201880
13.25316690 9.18296340 3.72106140
10.00073850 7.49299780 6.42362355
12.12919740 7.79151920 7.61716395
9.12298410 9.56218240 8.14462215
10.55205480 9.84017360 8.96881005
14.53496100 11.42246500 4.57546560
14.02388790 11.56692200 6.16479885
19.52903370 12.77300860 8.63899560
20.67487410 12.36607940 7.35592875
18.76940460 12.47842400 4.85188950
16.76053560 11.38899980 8.64154140
16.09352430 10.84934240 7.08290580
16.32263310 12.58771480 7.39705605
18.13237920 16.49266180 7.09988430
18.21669210 15.59448700 8.63467365
17.19287160 15.00068500 7.31256555
19.69410630 15.00787340 4.64356140
21.02130450 16.00306700 7.77412080
19.72408410 8.31174900 5.31846900
20.55322200 8.00531660 7.59151815
16.17797370 5.74476700 6.20685885
17.18619000 7.24225120 4.51991850
16.16215080 8.29100820 8.73177300
16.76147580 5.91487860 8.81453220
18.53130930 8.65014180 10.16743995
19.14445290 7.09604120 10.13962170
19.22089770 5.35233600 4.49078580
18.76880790 4.37584840 5.77314525
--------------------------------------------------------------------------------------------------------
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 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2391
Maximum index for augmentation-charges 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) : 0.1447996E+04 (-0.4419270E+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 = 13993.15259507
-Hartree energ DENC = -19511.68759328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77491241
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00803069
eigenvalues EBANDS = -1103.10222154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.99567554 eV
energy without entropy = 1447.98764485 energy(sigma->0) = 1447.99299864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223551E+04 (-0.1146956E+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 = 13993.15259507
-Hartree energ DENC = -19511.68759328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77491241
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05691743
eigenvalues EBANDS = -2326.70161274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.44517108 eV
energy without entropy = 224.38825365 energy(sigma->0) = 224.42619860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872821E+03 (-0.5841480E+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 = 13993.15259507
-Hartree energ DENC = -19511.68759328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77491241
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03493761
eigenvalues EBANDS = -2913.96170839
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.83690439 eV
energy without entropy = -362.87184201 energy(sigma->0) = -362.84855027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7061591E+02 (-0.7037779E+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 = 13993.15259507
-Hartree energ DENC = -19511.68759328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77491241
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03927729
eigenvalues EBANDS = -2984.58195356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.45280988 eV
energy without entropy = -433.49208718 energy(sigma->0) = -433.46590231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1584197E+01 (-0.1581600E+01)
number of electron 184.0000034 magnetization
augmentation part 8.2856429 magnetization
Broyden mixing:
rms(total) = 0.42605E+01 rms(broyden)= 0.42581E+01
rms(prec ) = 0.44206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -19511.68759328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.77491241
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03948181
eigenvalues EBANDS = -2986.16635490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03700670 eV
energy without entropy = -435.07648851 energy(sigma->0) = -435.05016730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4595160E+02 (-0.1479984E+02)
number of electron 184.0000029 magnetization
augmentation part 6.3915129 magnetization
Broyden mixing:
rms(total) = 0.20792E+01 rms(broyden)= 0.20784E+01
rms(prec ) = 0.21176E+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 = 13993.15259507
-Hartree energ DENC = -19940.36243379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.08151089
PAW double counting = 10121.40638321 -9975.91390989
entropy T*S EENTRO = 0.04940150
eigenvalues EBANDS = -2531.74065879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08540621 eV
energy without entropy = -389.13480770 energy(sigma->0) = -389.10187337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3465149E+01 (-0.1346781E+01)
number of electron 184.0000029 magnetization
augmentation part 6.1003389 magnetization
Broyden mixing:
rms(total) = 0.10399E+01 rms(broyden)= 0.10397E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
1.2887 1.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20083.14529745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.28887130
PAW double counting = 15011.73496009 -14866.96298679
entropy T*S EENTRO = 0.02853103
eigenvalues EBANDS = -2392.95863602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62025718 eV
energy without entropy = -385.64878821 energy(sigma->0) = -385.62976752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1478137E+01 (-0.2044645E+00)
number of electron 184.0000030 magnetization
augmentation part 6.1958054 magnetization
Broyden mixing:
rms(total) = 0.43118E+00 rms(broyden)= 0.43111E+00
rms(prec ) = 0.45064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
2.2730 1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20156.55608580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.28779154
PAW double counting = 17236.50510586 -17091.94429060
entropy T*S EENTRO = 0.04409136
eigenvalues EBANDS = -2321.87303345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14212044 eV
energy without entropy = -384.18621180 energy(sigma->0) = -384.15681756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5407807E+00 (-0.1556215E+00)
number of electron 184.0000029 magnetization
augmentation part 6.1673555 magnetization
Broyden mixing:
rms(total) = 0.13499E+00 rms(broyden)= 0.13483E+00
rms(prec ) = 0.15386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3122
2.2877 1.1010 0.9299 0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20239.23759747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47890204
PAW double counting = 18917.61388001 -18773.36065658
entropy T*S EENTRO = 0.02718019
eigenvalues EBANDS = -2242.51734855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60133970 eV
energy without entropy = -383.62851989 energy(sigma->0) = -383.61039976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5661912E-01 (-0.4151540E-01)
number of electron 184.0000028 magnetization
augmentation part 6.1598465 magnetization
Broyden mixing:
rms(total) = 0.98452E-01 rms(broyden)= 0.98302E-01
rms(prec ) = 0.11511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2068
2.3088 1.1171 1.0090 0.7995 0.7995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20255.68658442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.89953300
PAW double counting = 18975.32891785 -18831.04349528
entropy T*S EENTRO = 0.02706682
eigenvalues EBANDS = -2226.46445920
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54472057 eV
energy without entropy = -383.57178740 energy(sigma->0) = -383.55374285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3886191E-01 (-0.1053025E-01)
number of electron 184.0000029 magnetization
augmentation part 6.1556762 magnetization
Broyden mixing:
rms(total) = 0.78498E-01 rms(broyden)= 0.78404E-01
rms(prec ) = 0.95220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2085
2.2419 1.3705 1.1211 1.1211 0.8989 0.4976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20265.59843158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12307736
PAW double counting = 19002.25631688 -18857.94507484
entropy T*S EENTRO = 0.04276140
eigenvalues EBANDS = -2216.77880854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50585867 eV
energy without entropy = -383.54862006 energy(sigma->0) = -383.52011247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1401974E-01 (-0.1168043E-01)
number of electron 184.0000030 magnetization
augmentation part 6.1579780 magnetization
Broyden mixing:
rms(total) = 0.97717E-01 rms(broyden)= 0.97466E-01
rms(prec ) = 0.11077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1468
1.9987 1.9987 1.0643 1.0643 0.7598 0.7598 0.3818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20281.87418815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37847879
PAW double counting = 18985.75306839 -18841.38175610
entropy T*S EENTRO = 0.04544036
eigenvalues EBANDS = -2200.80718288
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49183893 eV
energy without entropy = -383.53727929 energy(sigma->0) = -383.50698572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1758965E-01 (-0.1860807E-01)
number of electron 184.0000028 magnetization
augmentation part 6.1538231 magnetization
Broyden mixing:
rms(total) = 0.70296E-01 rms(broyden)= 0.69974E-01
rms(prec ) = 0.83224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1139
2.1269 2.1269 1.0615 1.0615 0.8668 0.8668 0.4003 0.4003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20290.46429589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53435080
PAW double counting = 18975.84787428 -18831.45630603
entropy T*S EENTRO = 0.04727408
eigenvalues EBANDS = -2192.37744719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47424928 eV
energy without entropy = -383.52152337 energy(sigma->0) = -383.49000731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1263527E-01 (-0.6023358E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1517970 magnetization
Broyden mixing:
rms(total) = 0.30312E-01 rms(broyden)= 0.30071E-01
rms(prec ) = 0.41561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2133
2.6026 2.6026 1.0990 1.0990 0.9229 0.9229 0.8984 0.3864 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20300.80480058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70598390
PAW double counting = 18968.55811717 -18824.14465880
entropy T*S EENTRO = 0.04569419
eigenvalues EBANDS = -2182.21625056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46161401 eV
energy without entropy = -383.50730821 energy(sigma->0) = -383.47684541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2578674E-02 (-0.1401601E-02)
number of electron 184.0000029 magnetization
augmentation part 6.1499161 magnetization
Broyden mixing:
rms(total) = 0.26378E-01 rms(broyden)= 0.26326E-01
rms(prec ) = 0.33295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2067
2.7202 2.7202 1.1394 1.1394 1.0583 0.9253 0.9253 0.6473 0.3957 0.3957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20319.06060819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97016174
PAW double counting = 18943.93267894 -18799.48286484
entropy T*S EENTRO = 0.04856902
eigenvalues EBANDS = -2164.26127266
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45903534 eV
energy without entropy = -383.50760436 energy(sigma->0) = -383.47522501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4209320E-02 (-0.7329105E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1487997 magnetization
Broyden mixing:
rms(total) = 0.23946E-01 rms(broyden)= 0.23913E-01
rms(prec ) = 0.29552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
3.0239 2.6388 1.1664 1.1664 0.9544 0.9544 0.9137 0.8265 0.6407 0.3990
0.3990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20325.98652871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04541484
PAW double counting = 18933.52954726 -18789.07431334
entropy T*S EENTRO = 0.05098734
eigenvalues EBANDS = -2157.42265272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46324466 eV
energy without entropy = -383.51423200 energy(sigma->0) = -383.48024044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5725004E-02 (-0.5194644E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1483507 magnetization
Broyden mixing:
rms(total) = 0.20139E-01 rms(broyden)= 0.20080E-01
rms(prec ) = 0.24499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1993
3.3855 2.5523 1.2274 1.2274 1.0282 1.0282 1.0616 0.7917 0.7917 0.3987
0.3987 0.4999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20331.38238203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08382757
PAW double counting = 18921.21240047 -18776.75142449
entropy T*S EENTRO = 0.05013710
eigenvalues EBANDS = -2152.07582896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46896966 eV
energy without entropy = -383.51910677 energy(sigma->0) = -383.48568203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6089036E-02 (-0.2911713E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1482487 magnetization
Broyden mixing:
rms(total) = 0.12289E-01 rms(broyden)= 0.12262E-01
rms(prec ) = 0.15463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
3.6227 2.5016 1.3385 1.3385 0.9565 0.9565 0.9900 0.9900 0.9926 0.9926
0.3996 0.3996 0.4906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20336.47090493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12474656
PAW double counting = 18915.25346805 -18770.78925127
entropy T*S EENTRO = 0.04976503
eigenvalues EBANDS = -2147.03718280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47505870 eV
energy without entropy = -383.52482373 energy(sigma->0) = -383.49164704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6353788E-02 (-0.2008101E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1482242 magnetization
Broyden mixing:
rms(total) = 0.95517E-02 rms(broyden)= 0.95247E-02
rms(prec ) = 0.12241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
4.4089 2.4879 2.1389 0.9731 0.9731 1.1909 1.0817 1.0817 0.8409 0.8409
0.6784 0.3997 0.3997 0.5445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20340.03659738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14794627
PAW double counting = 18915.28715449 -18770.82220234
entropy T*S EENTRO = 0.05037295
eigenvalues EBANDS = -2143.50238715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48141249 eV
energy without entropy = -383.53178544 energy(sigma->0) = -383.49820347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8780426E-02 (-0.2199424E-03)
number of electron 184.0000029 magnetization
augmentation part 6.1475806 magnetization
Broyden mixing:
rms(total) = 0.14139E-01 rms(broyden)= 0.14091E-01
rms(prec ) = 0.15758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
4.7463 2.4763 2.0313 1.3638 1.1318 1.1318 0.9800 0.9800 0.9216 0.9216
0.8210 0.3999 0.3999 0.5162 0.5162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20345.21310120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17424124
PAW double counting = 18910.92857667 -18766.46319526
entropy T*S EENTRO = 0.04943604
eigenvalues EBANDS = -2138.36045107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49019291 eV
energy without entropy = -383.53962895 energy(sigma->0) = -383.50667159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4143802E-02 (-0.6351975E-04)
number of electron 184.0000029 magnetization
augmentation part 6.1478247 magnetization
Broyden mixing:
rms(total) = 0.88126E-02 rms(broyden)= 0.88015E-02
rms(prec ) = 0.99786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
5.6315 2.8139 2.6055 1.3851 1.3851 0.9964 0.9964 1.0928 1.0928 1.0509
0.7829 0.7829 0.3997 0.3997 0.4933 0.4933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20346.57786683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17509687
PAW double counting = 18911.56495886 -18767.09842722
entropy T*S EENTRO = 0.05003294
eigenvalues EBANDS = -2137.00243200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49433672 eV
energy without entropy = -383.54436966 energy(sigma->0) = -383.51101436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8350426E-02 (-0.9791075E-04)
number of electron 184.0000029 magnetization
augmentation part 6.1476498 magnetization
Broyden mixing:
rms(total) = 0.52048E-02 rms(broyden)= 0.51669E-02
rms(prec ) = 0.58702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3957
6.1862 2.9481 2.4672 1.3795 1.3795 1.0742 1.0742 1.1135 0.9661 0.9661
0.8495 0.7530 0.7530 0.3997 0.3997 0.5081 0.5081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20348.92907759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17535859
PAW double counting = 18918.06502006 -18773.59926000
entropy T*S EENTRO = 0.05029114
eigenvalues EBANDS = -2134.65932000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50268714 eV
energy without entropy = -383.55297828 energy(sigma->0) = -383.51945086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1362155E-02 (-0.3535501E-04)
number of electron 184.0000029 magnetization
augmentation part 6.1478305 magnetization
Broyden mixing:
rms(total) = 0.38229E-02 rms(broyden)= 0.38092E-02
rms(prec ) = 0.42784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4074
6.5698 3.1215 2.4265 1.4859 1.4859 1.1262 1.1262 1.1517 0.9908 0.9908
0.8499 0.8499 0.6645 0.6645 0.3998 0.3998 0.5144 0.5144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20349.30134033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17290518
PAW double counting = 18916.86564039 -18772.39873345
entropy T*S EENTRO = 0.04990472
eigenvalues EBANDS = -2134.28672647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50404930 eV
energy without entropy = -383.55395402 energy(sigma->0) = -383.52068420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2171425E-02 (-0.9600703E-05)
number of electron 184.0000029 magnetization
augmentation part 6.1478922 magnetization
Broyden mixing:
rms(total) = 0.39208E-02 rms(broyden)= 0.39198E-02
rms(prec ) = 0.43289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4452
7.0551 3.1727 2.3562 1.8421 1.8421 1.0082 1.0082 1.1341 1.1341 1.1289
0.9509 0.7376 0.7376 0.7636 0.7636 0.3998 0.3998 0.5122 0.5122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20349.58013184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16853200
PAW double counting = 18918.16777954 -18773.70036661
entropy T*S EENTRO = 0.04996350
eigenvalues EBANDS = -2134.00629798
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50622072 eV
energy without entropy = -383.55618422 energy(sigma->0) = -383.52287522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1468639E-02 (-0.4908138E-05)
number of electron 184.0000029 magnetization
augmentation part 6.1477731 magnetization
Broyden mixing:
rms(total) = 0.16791E-02 rms(broyden)= 0.16733E-02
rms(prec ) = 0.19349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4893
7.3703 3.5953 2.2285 2.2285 2.0746 1.0778 1.0778 1.1968 1.0360 1.0360
0.9903 0.9903 0.8077 0.8077 0.7214 0.7214 0.3998 0.3998 0.5132 0.5132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20349.80660852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16684581
PAW double counting = 18918.25379015 -18773.78612634
entropy T*S EENTRO = 0.04999171
eigenvalues EBANDS = -2133.77988283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50768936 eV
energy without entropy = -383.55768107 energy(sigma->0) = -383.52435326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1613282E-02 (-0.1038542E-04)
number of electron 184.0000029 magnetization
augmentation part 6.1476398 magnetization
Broyden mixing:
rms(total) = 0.17597E-02 rms(broyden)= 0.17485E-02
rms(prec ) = 0.19322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5069
7.6610 4.0712 2.3916 2.3916 1.6949 1.2914 1.1743 1.1743 1.0521 1.0521
1.0596 0.9205 0.9205 0.7418 0.7418 0.7408 0.7408 0.3998 0.3998 0.5130
0.5130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20349.91521690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16356681
PAW double counting = 18918.78916369 -18774.32166283
entropy T*S EENTRO = 0.05008193
eigenvalues EBANDS = -2133.66953601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50930264 eV
energy without entropy = -383.55938457 energy(sigma->0) = -383.52599662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.5151044E-03 (-0.1771183E-05)
number of electron 184.0000029 magnetization
augmentation part 6.1476363 magnetization
Broyden mixing:
rms(total) = 0.87362E-03 rms(broyden)= 0.87238E-03
rms(prec ) = 0.96688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4953
7.8115 4.0911 2.4396 2.4396 1.6187 1.6187 1.0885 1.0885 1.0893 1.0893
0.9995 0.9995 0.9910 0.7537 0.7366 0.7366 0.7395 0.7395 0.3998 0.3998
0.5132 0.5132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20349.99207840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16265743
PAW double counting = 18918.90751762 -18774.44002167
entropy T*S EENTRO = 0.05004815
eigenvalues EBANDS = -2133.59224154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50981775 eV
energy without entropy = -383.55986590 energy(sigma->0) = -383.52650047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.1329528E-03 (-0.4994974E-06)
number of electron 184.0000029 magnetization
augmentation part 6.1476653 magnetization
Broyden mixing:
rms(total) = 0.65224E-03 rms(broyden)= 0.65130E-03
rms(prec ) = 0.74720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5737
8.0931 4.4459 2.7436 2.7436 1.9364 1.9364 1.0950 1.0950 1.0488 1.0488
1.0627 1.0627 1.1046 1.1046 0.8852 0.7334 0.7334 0.7479 0.7479 0.3998
0.3998 0.5131 0.5131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20350.02208548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16255304
PAW double counting = 18918.64429520 -18774.17672760
entropy T*S EENTRO = 0.05003946
eigenvalues EBANDS = -2133.56232598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50995070 eV
energy without entropy = -383.55999016 energy(sigma->0) = -383.52663052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4552663E-03 (-0.2191919E-05)
number of electron 184.0000029 magnetization
augmentation part 6.1476515 magnetization
Broyden mixing:
rms(total) = 0.54343E-03 rms(broyden)= 0.54061E-03
rms(prec ) = 0.59250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5946
8.4969 5.3564 2.9614 2.4513 1.9106 1.9106 1.1251 1.1251 1.0377 1.0377
1.1377 1.1377 1.0646 1.0646 0.9297 0.7297 0.7297 0.7584 0.7584 0.7206
0.3998 0.3998 0.5130 0.5130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20350.07911990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16254124
PAW double counting = 18917.75915473 -18773.29169792
entropy T*S EENTRO = 0.05000149
eigenvalues EBANDS = -2133.50558627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51040597 eV
energy without entropy = -383.56040746 energy(sigma->0) = -383.52707313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6294516E-04 (-0.3173821E-06)
number of electron 184.0000029 magnetization
augmentation part 6.1476519 magnetization
Broyden mixing:
rms(total) = 0.35784E-03 rms(broyden)= 0.35778E-03
rms(prec ) = 0.39350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
8.5009 5.3826 2.8995 2.4844 2.0018 2.0018 1.1686 1.1686 1.2105 1.2105
1.0116 1.0116 0.9795 0.9795 0.8409 0.8409 0.7286 0.7286 0.7738 0.7832
0.7832 0.3998 0.3998 0.5130 0.5130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20350.08525546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16229329
PAW double counting = 18917.98709197 -18773.51964742
entropy T*S EENTRO = 0.05001753
eigenvalues EBANDS = -2133.49926949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51046891 eV
energy without entropy = -383.56048644 energy(sigma->0) = -383.52714142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3947983E-04 (-0.1433476E-06)
number of electron 184.0000029 magnetization
augmentation part 6.1476541 magnetization
Broyden mixing:
rms(total) = 0.29592E-03 rms(broyden)= 0.29532E-03
rms(prec ) = 0.33473E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6298
8.6123 5.8281 2.9434 2.6900 2.2722 1.9868 1.9868 1.1507 1.1507 1.0382
1.0382 1.1203 1.1203 0.9879 0.9879 0.9809 0.7290 0.7290 0.8121 0.8121
0.7866 0.7866 0.3998 0.3998 0.5130 0.5130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20350.08781927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16222992
PAW double counting = 18918.10768827 -18773.64024762
entropy T*S EENTRO = 0.05003766
eigenvalues EBANDS = -2133.49669801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51050839 eV
energy without entropy = -383.56054606 energy(sigma->0) = -383.52718761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6383685E-04 (-0.2499968E-06)
number of electron 184.0000029 magnetization
augmentation part 6.1476535 magnetization
Broyden mixing:
rms(total) = 0.23211E-03 rms(broyden)= 0.23123E-03
rms(prec ) = 0.25475E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6320
8.7037 5.9797 3.4151 2.6501 2.3138 2.0310 2.0310 1.1816 1.1816 1.0320
1.0320 1.1447 1.1447 0.9868 0.9579 0.9579 0.8664 0.8664 0.7266 0.7266
0.7902 0.7593 0.7593 0.3998 0.3998 0.5130 0.5130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20350.09624886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16217570
PAW double counting = 18918.15462399 -18773.68719612
entropy T*S EENTRO = 0.05001590
eigenvalues EBANDS = -2133.48824350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51057223 eV
energy without entropy = -383.56058813 energy(sigma->0) = -383.52724420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1502026E-04 (-0.9344013E-07)
number of electron 184.0000029 magnetization
augmentation part 6.1476575 magnetization
Broyden mixing:
rms(total) = 0.19599E-03 rms(broyden)= 0.19550E-03
rms(prec ) = 0.21155E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6272
8.7024 6.0575 3.4207 2.7079 2.2185 2.2185 2.2146 1.2105 1.2105 1.0408
1.0408 0.9984 0.9984 1.0679 1.0679 0.9941 0.9941 0.9135 0.9135 0.7288
0.7288 0.7751 0.7558 0.7558 0.3998 0.3998 0.5130 0.5130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20350.09960723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16218678
PAW double counting = 18918.18296185 -18773.71550887
entropy T*S EENTRO = 0.05001231
eigenvalues EBANDS = -2133.48493275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51058725 eV
energy without entropy = -383.56059956 energy(sigma->0) = -383.52725802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7928717E-05 (-0.5103189E-07)
number of electron 184.0000029 magnetization
augmentation part 6.1476575 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.15259507
-Hartree energ DENC = -20350.09926525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16212881
PAW double counting = 18918.19183410 -18773.72437171
entropy T*S EENTRO = 0.05001010
eigenvalues EBANDS = -2133.48523190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51059518 eV
energy without entropy = -383.56060528 energy(sigma->0) = -383.52726521
--------------------------------------------------------------------------------------------------------
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 -57.5905 2 -57.4300 3 -57.9700 4 -57.6520 5 -57.5663
6 -58.0260 7 -93.0738 8 -93.5274 9 -93.0569 10 -92.7907
11 -92.7788 12 -93.1751 13 -93.5792 14 -93.1361 15 -92.8296
16 -92.7940 17 -79.3743 18 -79.7154 19 -80.4344 20 -80.2507
21 -79.5005 22 -79.8112 23 -80.4994 24 -80.3030 25 -71.9806
26 -72.2319 27 -72.2519 28 -71.9438 29 -72.1568 30 -72.3355
31 -41.7068 32 -41.6124 33 -43.4165 34 -41.2251 35 -41.1783
36 -41.2864 37 -41.7676 38 -41.8016 39 -41.7376 40 -44.7590
41 -44.6944 42 -39.7617 43 -39.7363 44 -39.6981 45 -39.7677
46 -39.7246 47 -39.8100 48 -42.9231 49 -42.9439 50 -42.9180
51 -42.9607 52 -41.7662 53 -41.6823 54 -43.5326 55 -41.3807
56 -41.3148 57 -41.4553 58 -41.8228 59 -41.8512 60 -41.7983
61 -44.8229 62 -44.7426 63 -39.9187 64 -39.8427 65 -39.8480
66 -39.8349 67 -39.7389 68 -39.8004 69 -42.9162 70 -42.9178
71 -43.0373 72 -43.0605
E-fermi : -5.1883 XC(G=0): -1.0368 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0634 2.00000
2 -25.0111 2.00000
3 -24.5182 2.00000
4 -24.4555 2.00000
5 -24.1554 2.00000
6 -24.0661 2.00000
7 -23.6456 2.00000
8 -23.5339 2.00000
9 -20.5226 2.00000
10 -20.5093 2.00000
11 -20.3353 2.00000
12 -20.3224 2.00000
13 -19.5574 2.00000
14 -19.5373 2.00000
15 -17.2979 2.00000
16 -17.2318 2.00000
17 -16.8039 2.00000
18 -16.7042 2.00000
19 -16.3975 2.00000
20 -16.2802 2.00000
21 -13.7136 2.00000
22 -13.5968 2.00000
23 -13.3718 2.00000
24 -13.2323 2.00000
25 -12.8088 2.00000
26 -12.7678 2.00000
27 -12.5653 2.00000
28 -12.5150 2.00000
29 -12.2650 2.00000
30 -12.1375 2.00000
31 -11.7031 2.00000
32 -11.6250 2.00000
33 -11.4474 2.00000
34 -11.3600 2.00000
35 -11.3162 2.00000
36 -11.3117 2.00000
37 -10.5633 2.00000
38 -10.5185 2.00000
39 -10.2467 2.00000
40 -10.1781 2.00000
41 -10.0113 2.00000
42 -9.9270 2.00000
43 -9.8549 2.00000
44 -9.7865 2.00000
45 -9.6607 2.00000
46 -9.6334 2.00000
47 -9.5567 2.00000
48 -9.4924 2.00000
49 -9.4553 2.00000
50 -9.3901 2.00000
51 -9.2756 2.00000
52 -9.1750 2.00000
53 -9.1592 2.00000
54 -9.1009 2.00000
55 -9.0855 2.00000
56 -8.9487 2.00000
57 -8.8032 2.00000
58 -8.7225 2.00000
59 -8.6463 2.00000
60 -8.6342 2.00000
61 -8.4751 2.00000
62 -8.4463 2.00000
63 -8.2257 2.00000
64 -8.1918 2.00000
65 -8.1072 2.00000
66 -8.0758 2.00000
67 -7.9304 2.00000
68 -7.9278 2.00000
69 -7.8615 2.00000
70 -7.7944 2.00000
71 -7.5325 2.00000
72 -7.4701 2.00000
73 -7.4304 2.00000
74 -7.3549 2.00000
75 -7.1968 2.00000
76 -7.1051 2.00000
77 -7.0740 2.00000
78 -7.0471 2.00000
79 -6.8762 2.00000
80 -6.8585 2.00000
81 -6.7679 2.00000
82 -6.7348 2.00000
83 -6.7080 2.00000
84 -6.5699 2.00000
85 -6.0980 2.00000
86 -6.0448 2.00000
87 -5.9582 2.00000
88 -5.8981 2.00001
89 -5.3980 2.05891
90 -5.3947 2.05623
91 -5.3473 1.97746
92 -5.3249 1.90740
93 -0.8347 -0.00000
94 -0.7668 -0.00000
95 -0.3717 -0.00000
96 -0.3351 -0.00000
97 -0.2042 -0.00000
98 -0.1085 -0.00000
99 -0.0581 -0.00000
100 -0.0368 -0.00000
101 0.1429 0.00000
102 0.2416 0.00000
103 0.2857 0.00000
104 0.3376 0.00000
105 0.3767 0.00000
106 0.4066 0.00000
107 0.5155 0.00000
108 0.5241 0.00000
109 0.5469 0.00000
110 0.6040 0.00000
111 0.6400 0.00000
112 0.6624 0.00000
113 0.6729 0.00000
114 0.6998 0.00000
115 0.7497 0.00000
116 0.7645 0.00000
117 0.8013 0.00000
118 0.8178 0.00000
119 0.8328 0.00000
120 0.8471 0.00000
121 0.9060 0.00000
122 0.9211 0.00000
123 0.9221 0.00000
124 1.0388 0.00000
125 1.0509 0.00000
126 1.0798 0.00000
127 1.0986 0.00000
128 1.1115 0.00000
129 1.1464 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.246 -3.069 0.101 0.203 -0.036 0.015 0.032 -0.006
-3.069 1.328 -0.077 -0.160 0.035 -0.008 -0.018 0.004
0.101 -0.077 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.203 -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
0.032 -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 5045.12532 3706.34889 5241.66549 607.25411 -453.95151 1367.40222
Hartree 7036.35981 5836.37736 7477.37906 508.35228 -381.11286 1322.04840
E(xc) -723.81113 -724.05016 -723.86063 0.27926 -0.29746 -0.09908
Local -14073.24018-11531.79346-14686.06983 -1107.57733 813.39771 -2691.30073
n-local -65.29978 -62.99154 -64.64153 -0.00685 -0.28576 -1.27585
augment 10.96647 10.20969 10.07168 -0.36738 1.46580 -0.05674
Kinetic 2745.95742 2742.06331 2721.45017 -7.74853 20.71549 3.29698
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1793272 -11.0731630 -11.2428437 0.1855641 -0.0685862 0.0152065
in kB -1.9901405 -1.9712412 -2.0014477 0.0330341 -0.0122097 0.0027071
external PRESSURE = -1.9876098 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
-----------------------------------------------------------------------------------------------
0.950E+02 -.308E+02 -.107E+03 -.938E+02 0.295E+02 0.103E+03 -.116E+01 0.137E+01 0.329E+01 -.235E-03 0.430E-04 0.754E-04
0.536E+02 0.182E+03 0.275E+02 -.533E+02 -.179E+03 -.273E+02 -.304E+00 -.302E+01 -.266E+00 -.162E-03 -.263E-03 -.192E-03
0.151E+03 0.112E+03 0.248E+02 -.149E+03 -.109E+03 -.245E+02 -.165E+01 -.259E+01 -.245E+00 -.208E-03 -.306E-04 -.414E-04
-.125E+03 -.285E+02 -.105E+03 0.123E+03 0.286E+02 0.102E+03 0.267E+01 -.173E+00 0.259E+01 0.104E-03 -.261E-03 0.165E-03
0.832E+02 -.549E+02 -.882E+02 -.804E+02 0.543E+02 0.869E+02 -.283E+01 0.593E+00 0.126E+01 0.331E-03 -.176E-03 0.319E-03
0.551E+02 -.148E+03 -.632E+02 -.529E+02 0.147E+03 0.619E+02 -.221E+01 0.166E+01 0.126E+01 0.478E-04 -.232E-04 0.162E-03
0.801E+02 0.548E+02 -.140E+01 -.822E+02 -.566E+02 -.178E+00 0.218E+01 0.182E+01 0.159E+01 -.297E-03 -.506E-04 -.218E-03
0.114E+03 0.230E+02 -.220E+02 -.114E+03 -.259E+02 0.236E+02 0.146E+00 0.287E+01 -.161E+01 -.224E-03 0.309E-04 -.206E-04
-.292E+02 -.159E+03 0.263E+02 0.308E+02 0.162E+03 -.275E+02 -.163E+01 -.246E+01 0.119E+01 -.357E-03 0.783E-03 -.454E-03
-.564E+02 0.945E+02 0.743E+02 0.580E+02 -.954E+02 -.752E+02 -.163E+01 0.962E+00 0.885E+00 0.115E-02 -.110E-03 -.332E-03
0.116E+02 0.162E+03 -.747E+02 -.118E+02 -.164E+03 0.761E+02 0.183E+00 0.218E+01 -.139E+01 0.331E-03 -.108E-02 0.136E-04
-.275E+02 -.487E+02 -.469E+02 0.257E+02 0.515E+02 0.473E+02 0.175E+01 -.276E+01 -.376E+00 0.210E-03 -.192E-03 0.156E-03
-.388E+02 -.874E+02 -.564E+02 0.368E+02 0.870E+02 0.590E+02 0.206E+01 0.392E+00 -.263E+01 0.991E-04 -.784E-04 0.432E-04
-.204E+03 0.101E+03 0.503E+02 0.206E+03 -.103E+03 -.517E+02 -.195E+01 0.222E+01 0.148E+01 -.191E-03 -.620E-03 0.487E-03
0.577E+02 0.974E+02 0.869E+02 -.595E+02 -.977E+02 -.885E+02 0.181E+01 0.379E+00 0.161E+01 0.462E-03 0.911E-04 0.430E-03
0.804E+02 0.108E+03 -.990E+02 -.818E+02 -.108E+03 0.101E+03 0.141E+01 0.201E+00 -.189E+01 0.124E-02 0.132E-03 0.800E-03
-.912E+02 -.655E+02 0.260E+03 0.127E+03 0.630E+02 -.270E+03 -.361E+02 0.253E+01 0.104E+02 -.154E-03 0.473E-05 -.429E-03
0.691E+02 -.557E+02 -.104E+03 -.760E+02 0.528E+02 0.121E+03 0.693E+01 0.289E+01 -.177E+02 -.760E-03 0.282E-03 -.449E-03
0.600E+02 -.111E+03 0.243E+03 -.262E+02 0.102E+03 -.241E+03 -.338E+02 0.877E+01 -.169E+01 -.133E-03 -.113E-04 -.279E-03
0.229E+03 -.228E+03 -.516E+02 -.213E+03 0.261E+03 0.429E+02 -.158E+02 -.332E+02 0.863E+01 -.276E-03 0.384E-04 0.139E-03
-.249E+02 0.248E+02 0.290E+03 0.971E+01 -.536E+02 -.309E+03 0.152E+02 0.288E+02 0.187E+02 0.378E-03 -.300E-03 -.372E-04
-.197E+03 0.456E+02 -.833E+02 0.202E+03 -.438E+02 0.980E+02 -.531E+01 -.177E+01 -.147E+02 0.976E-04 -.967E-03 0.538E-03
-.810E+02 -.117E+03 0.249E+03 0.703E+02 0.844E+02 -.255E+03 0.108E+02 0.327E+02 0.557E+01 0.178E-03 -.156E-03 -.231E-03
-.305E+03 -.170E+03 -.280E+02 0.332E+03 0.157E+03 0.466E+01 -.264E+02 0.139E+02 0.233E+02 0.160E-04 -.107E-03 0.893E-04
-.143E+02 0.490E+02 -.573E+01 0.142E+02 -.506E+02 0.608E+01 0.119E+00 0.166E+01 -.341E+00 0.322E-03 -.192E-03 -.532E-03
0.924E+02 0.408E+02 -.201E+03 -.913E+02 -.560E+02 0.204E+03 -.114E+01 0.152E+02 -.308E+01 -.700E-04 0.309E-03 0.457E-03
-.464E+01 -.121E+03 0.630E+02 -.906E+01 0.121E+03 -.676E+02 0.137E+02 -.192E+00 0.464E+01 0.105E-02 0.937E-04 -.102E-04
-.321E+02 0.126E+03 0.134E+00 0.310E+02 -.126E+03 0.260E+00 0.108E+01 0.651E+00 -.426E+00 0.529E-03 -.331E-03 0.950E-03
-.627E+02 0.772E+02 -.209E+03 0.493E+02 -.826E+02 0.215E+03 0.133E+02 0.529E+01 -.604E+01 -.152E-03 -.231E-03 0.218E-03
-.696E+02 0.181E+03 0.991E+02 0.557E+02 -.182E+03 -.105E+03 0.139E+02 0.120E+01 0.593E+01 0.452E-04 0.301E-03 0.340E-03
0.431E+02 0.278E+02 -.719E+02 -.447E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.755E-04 0.740E-06 0.457E-04
0.831E+01 -.737E+02 -.428E+02 -.717E+01 0.785E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 -.551E-04 0.371E-04 0.286E-04
0.447E+02 -.461E+02 0.773E+02 -.508E+02 0.495E+02 -.812E+02 0.615E+01 -.333E+01 0.394E+01 -.478E-04 0.192E-04 -.791E-04
0.256E+02 0.630E+02 -.495E+02 -.263E+02 -.653E+02 0.543E+02 0.715E+00 0.229E+01 -.482E+01 -.520E-04 -.787E-04 -.674E-05
-.372E+02 0.597E+02 0.337E+02 0.418E+02 -.616E+02 -.357E+02 -.465E+01 0.189E+01 0.197E+01 0.288E-05 -.889E-04 -.748E-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 -.353E-04 -.604E-04 -.556E-04
0.710E+02 0.144E+02 0.468E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.548E+00 0.367E+01 -.165E-04 -.597E-05 0.632E-05
0.558E+02 0.406E+02 -.475E+02 -.581E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.377E-04 0.867E-05 -.680E-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 -.504E-04 0.687E-05 -.122E-04
0.635E+02 -.602E+02 0.933E+02 -.680E+02 0.642E+02 -.989E+02 0.457E+01 -.402E+01 0.566E+01 -.157E-04 -.805E-05 -.351E-04
0.112E+03 0.332E+00 -.450E+02 -.120E+03 -.221E+01 0.484E+02 0.736E+01 0.187E+01 -.337E+01 -.395E-05 0.126E-04 0.143E-04
-.135E+02 -.343E+02 0.483E+02 0.145E+02 0.351E+02 -.511E+02 -.102E+01 -.863E+00 0.286E+01 0.448E-05 0.996E-04 -.156E-03
0.697E+01 -.625E+02 -.270E+02 -.703E+01 0.650E+02 0.289E+02 0.615E-01 -.245E+01 -.190E+01 -.320E-04 0.182E-03 0.127E-04
-.154E+02 0.410E+02 -.854E+01 0.168E+02 -.432E+02 0.101E+02 -.148E+01 0.214E+01 -.160E+01 0.241E-03 -.131E-03 0.425E-04
-.810E+01 0.226E+02 0.556E+02 0.821E+01 -.233E+02 -.586E+02 -.118E+00 0.728E+00 0.299E+01 0.134E-03 -.630E-04 -.151E-03
0.251E+02 0.597E+02 -.151E+01 -.271E+02 -.617E+02 0.269E+00 0.194E+01 0.205E+01 0.124E+01 -.461E-04 -.231E-03 -.754E-04
-.180E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.247E+01 0.146E+01 -.124E+01 0.201E-03 -.189E-03 0.817E-04
0.853E+02 -.192E+02 -.260E+02 -.920E+02 0.214E+02 0.249E+02 0.674E+01 -.224E+01 0.112E+01 -.550E-03 0.200E-03 -.726E-05
-.193E+02 -.432E+02 -.783E+02 0.227E+02 0.474E+02 0.830E+02 -.338E+01 -.420E+01 -.474E+01 0.265E-03 0.350E-03 0.435E-03
-.435E+02 -.386E+02 0.679E+02 0.483E+02 0.408E+02 -.728E+02 -.479E+01 -.216E+01 0.493E+01 0.930E-04 0.980E-05 -.645E-05
-.334E+01 -.539E+02 -.596E+02 0.449E+01 0.571E+02 0.659E+02 -.116E+01 -.319E+01 -.632E+01 0.131E-03 0.248E-04 -.106E-04
-.198E+02 -.102E+02 -.856E+02 0.193E+02 0.103E+02 0.909E+02 0.550E+00 -.104E+00 -.523E+01 0.593E-05 -.586E-04 0.394E-04
-.931E+02 0.163E+02 -.781E+01 0.980E+02 -.181E+02 0.697E+01 -.489E+01 0.182E+01 0.844E+00 -.124E-04 -.584E-04 0.195E-04
-.355E+02 -.624E+02 0.742E+02 0.385E+02 0.692E+02 -.771E+02 -.297E+01 -.687E+01 0.288E+01 0.634E-04 0.441E-05 -.375E-04
0.154E+02 -.366E+01 -.806E+02 -.154E+02 0.266E+01 0.859E+02 0.249E-01 0.100E+01 -.529E+01 0.798E-04 -.792E-04 0.129E-03
0.442E+02 0.251E+02 0.647E+01 -.474E+02 -.287E+02 -.880E+01 0.326E+01 0.364E+01 0.234E+01 0.954E-04 -.905E-04 0.597E-04
0.414E+02 -.642E+02 -.980E+01 -.435E+02 0.690E+02 0.903E+01 0.213E+01 -.481E+01 0.776E+00 0.471E-04 0.310E-04 0.565E-04
0.113E+02 -.818E+02 0.139E+02 -.114E+02 0.867E+02 -.161E+02 0.167E+00 -.493E+01 0.213E+01 0.139E-04 -.515E-04 0.457E-04
0.447E+01 -.351E+02 -.734E+02 -.424E+01 0.357E+02 0.788E+02 -.231E+00 -.556E+00 -.533E+01 0.111E-04 -.171E-04 0.252E-04
0.623E+02 -.143E+02 -.407E+00 -.670E+02 0.120E+02 -.695E+00 0.474E+01 0.232E+01 0.111E+01 0.523E-04 0.581E-05 0.435E-04
-.353E+02 -.887E+02 0.866E+02 0.374E+02 0.950E+02 -.917E+02 -.206E+01 -.627E+01 0.504E+01 0.109E-04 -.558E-04 -.201E-04
-.369E+02 -.902E+02 -.710E+02 0.372E+02 0.962E+02 0.767E+02 -.338E+00 -.605E+01 -.568E+01 -.503E-05 -.670E-04 -.124E-04
-.459E+02 0.149E+02 0.511E+02 0.466E+02 -.151E+02 -.541E+02 -.727E+00 0.157E+00 0.298E+01 -.134E-04 -.684E-04 0.768E-04
-.707E+02 0.255E+02 -.191E+02 0.731E+02 -.263E+02 0.209E+02 -.243E+01 0.842E+00 -.171E+01 -.140E-03 -.656E-04 0.918E-04
0.379E+02 0.430E+02 -.425E+00 -.405E+02 -.443E+02 0.141E+01 0.263E+01 0.134E+01 -.983E+00 0.147E-03 0.265E-04 0.595E-04
0.762E+01 0.898E+00 0.518E+02 -.816E+01 0.890E+00 -.543E+02 0.540E+00 -.179E+01 0.249E+01 0.102E-03 -.424E-04 0.960E-04
0.385E+02 -.321E+01 -.269E+02 -.408E+02 0.521E+01 0.271E+02 0.231E+01 -.201E+01 -.197E+00 0.292E-03 -.105E-03 0.113E-03
0.191E+02 0.565E+02 -.248E+02 -.202E+02 -.594E+02 0.252E+02 0.110E+01 0.286E+01 -.394E+00 0.220E-03 0.171E-03 0.326E-04
-.277E+02 -.581E+02 -.548E+02 0.290E+02 0.649E+02 0.565E+02 -.133E+01 -.687E+01 -.167E+01 -.111E-03 -.664E-03 -.175E-03
-.752E+02 0.571E+02 -.446E+02 0.809E+02 -.613E+02 0.461E+02 -.567E+01 0.415E+01 -.147E+01 -.533E-03 0.382E-03 -.187E-03
-.698E+02 0.115E+02 0.646E+02 0.750E+02 -.995E+01 -.694E+02 -.515E+01 -.153E+01 0.477E+01 -.509E-04 0.364E-04 0.127E-03
-.347E+02 0.829E+02 -.331E+02 0.367E+02 -.883E+02 0.375E+02 -.195E+01 0.539E+01 -.432E+01 -.128E-04 0.154E-03 0.961E-05
-----------------------------------------------------------------------------------------------
0.393E+02 -.586E+02 -.319E+02 0.497E-13 -.512E-12 0.711E-13 -.393E+02 0.585E+02 0.319E+02 0.369E-02 -.359E-02 0.274E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15265 10.57408 4.64778 -0.005695 0.006384 -0.006181
7.71157 7.97105 3.91490 0.007853 0.000923 0.001329
3.80567 9.14975 3.16644 -0.000427 -0.002585 0.001299
19.65309 12.74177 7.54246 -0.004239 0.006450 0.008050
16.75539 11.58804 7.56008 0.005814 0.013273 -0.004248
18.15494 15.48429 7.54065 -0.002622 -0.005793 0.004413
7.77046 9.83474 4.02032 0.004113 0.006349 0.005352
4.75139 10.74442 3.43306 -0.002889 -0.001970 -0.002189
10.51464 10.81881 5.16108 -0.000448 -0.004776 0.003092
13.18994 9.52936 5.17262 -0.002377 -0.012145 -0.001512
10.94566 8.47633 7.02774 0.000720 0.002487 -0.003899
18.46841 11.46519 6.82400 -0.003670 -0.000770 0.002984
19.58261 14.47517 6.87036 -0.017690 -0.013622 -0.013555
19.37742 8.41303 6.76954 0.011666 0.005873 0.011186
17.43134 6.38485 5.71351 -0.002062 0.014871 0.007694
17.27800 7.30301 8.63769 0.014446 0.006673 0.043976
8.14942 10.49845 2.55388 -0.004539 -0.013799 0.004964
8.96991 10.23985 5.08519 0.004374 -0.002627 -0.007700
5.48652 11.26013 2.01851 0.000737 -0.009437 0.005914
3.69122 11.96765 3.83594 0.009879 0.000981 0.002230
18.39991 11.63081 5.17930 -0.002557 0.018157 -0.003893
19.05920 9.97034 7.18790 0.008736 -0.002671 -0.000885
19.45242 14.26005 5.21271 0.003566 0.003625 0.005466
21.01087 15.30209 7.10475 0.007733 0.016807 0.002874
11.55701 9.56021 5.78539 -0.000691 0.005964 0.002227
10.07178 9.23279 8.30873 -0.011747 -0.009349 -0.008746
13.84908 11.12340 5.26523 -0.003135 0.005099 0.021441
18.01775 7.36936 7.04199 0.002650 -0.008942 -0.031514
18.33411 7.67853 9.94330 -0.019769 -0.020835 -0.022339
18.48207 5.13112 5.15479 0.007892 0.004826 -0.023241
5.80436 10.00207 5.52503 -0.000552 -0.002017 -0.001652
6.38747 11.59069 5.01054 0.005336 0.004186 -0.004359
7.38250 10.89865 2.09261 0.000564 0.003458 -0.007198
7.55713 7.51178 4.90288 -0.001420 -0.004699 -0.003921
8.66355 7.59089 3.51306 -0.008898 -0.001025 0.007154
6.90859 7.62880 3.24437 -0.002934 0.001235 0.000972
3.01015 9.27326 2.41570 -0.001997 0.003749 -0.002877
3.33972 8.79461 4.09915 -0.002944 0.001750 0.000219
4.47810 8.35380 2.81209 -0.001612 -0.000296 0.000308
4.93236 11.72243 1.37025 -0.009317 0.005112 -0.004522
2.84012 11.72014 4.22730 -0.008694 -0.005135 0.006640
11.00616 11.21787 3.81252 0.001172 0.003090 0.004338
10.48044 11.99547 6.07703 0.001433 0.002602 0.001355
13.91034 8.48104 5.96202 -0.003747 0.001761 -0.007125
13.25317 9.18296 3.72106 -0.001231 -0.004332 -0.002727
10.00074 7.49300 6.42362 0.007370 0.005573 0.000934
12.12920 7.79152 7.61716 0.006371 -0.003826 -0.000110
9.12298 9.56218 8.14462 0.004018 -0.003070 -0.000477
10.55205 9.84017 8.96881 -0.002040 0.007947 0.004315
14.53496 11.42246 4.57547 0.006488 0.000644 -0.002725
14.02389 11.56692 6.16480 -0.007851 -0.008453 -0.031708
19.52903 12.77301 8.63900 0.004414 -0.001531 -0.009211
20.67487 12.36608 7.35593 0.008557 0.004876 -0.002274
18.76940 12.47842 4.85189 -0.007521 -0.015444 0.005693
16.76054 11.38900 8.64154 -0.005174 0.001505 0.025472
16.09352 10.84934 7.08291 0.011429 -0.006096 0.007757
16.32263 12.58771 7.39706 0.002811 -0.008789 0.004543
18.13238 16.49266 7.09988 -0.000749 0.006926 -0.003771
18.21669 15.59449 8.63467 -0.001872 0.003680 0.004245
17.19287 15.00068 7.31257 0.006662 0.005929 0.002635
19.69411 15.00787 4.64356 0.000872 -0.003435 0.000005
21.02130 16.00307 7.77412 0.000559 -0.002385 -0.005228
19.72408 8.31175 5.31847 -0.002145 0.000451 0.000162
20.55322 8.00532 7.59152 0.000147 0.001403 0.000703
16.17797 5.74477 6.20686 0.004320 0.006460 -0.003114
17.18619 7.24225 4.51992 0.001523 -0.000774 0.002200
16.16215 8.29101 8.73177 -0.002793 -0.006258 0.000961
16.76148 5.91488 8.81453 0.004581 -0.007550 -0.002482
18.53131 8.65014 10.16744 0.002731 0.013202 -0.000374
19.14445 7.09604 10.13962 0.003374 0.003754 0.003297
19.22090 5.35234 4.49079 -0.014141 -0.002008 0.003763
18.76881 4.37585 5.77315 -0.002722 -0.011593 0.003597
-----------------------------------------------------------------------------------
total drift: -0.017063 -0.013720 0.027531
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5105951788 eV
energy without entropy= -383.5606052783 energy(sigma->0) = -383.52726521
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.493 0.013 2.177
5 0.672 1.505 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
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 1.914
15 0.679 0.981 0.236 1.895
16 0.679 0.980 0.237 1.896
17 1.244 2.949 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.978 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.173
26 0.964 2.234 0.014 3.212
27 0.964 2.235 0.014 3.212
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
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 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
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 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
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 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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): 699.267
User time (sec): 624.705
System time (sec): 74.562
Elapsed time (sec): 700.384
Maximum memory used (kb): 1304688.
Average memory used (kb): N/A
Minor page faults: 387777
Major page faults: 0
Voluntary context switches: 11938