./iterations/neb0_image02_iter20_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:24:00
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.399 0.261- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.350 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.71 28 1.77
17 0.272 0.525 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.65
19 0.183 0.563 0.135- 40 0.97 8 1.68
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.345- 54 0.98 12 1.65
22 0.635 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.348- 61 0.97 13 1.68
24 0.700 0.765 0.474- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.462 0.554- 49 1.02 48 1.02 11 1.73
27 0.462 0.556 0.351- 50 1.02 51 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.77
29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.71
30 0.616 0.256 0.344- 72 1.02 71 1.02 15 1.73
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.376 0.327- 2 1.10
35 0.289 0.380 0.234- 2 1.10
36 0.230 0.381 0.216- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.187- 3 1.10
40 0.164 0.586 0.091- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.333 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.570 0.576- 5 1.10
56 0.537 0.542 0.472- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.414 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.432 0.678- 29 1.02
70 0.638 0.355 0.676- 29 1.02
71 0.641 0.268 0.299- 30 1.02
72 0.626 0.219 0.385- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.205082390 0.528746170 0.309816420
0.257054160 0.398564170 0.261046350
0.126844090 0.457474170 0.211108210
0.655109710 0.637122320 0.502809730
0.558551370 0.579417860 0.504157410
0.605160610 0.774237560 0.502739990
0.259020470 0.491746900 0.268065740
0.158366040 0.537196300 0.228870110
0.350492590 0.540911820 0.344108260
0.439656510 0.476404340 0.344802950
0.364882400 0.423829950 0.468511000
0.615622740 0.573261630 0.454981440
0.652705750 0.723744780 0.457951990
0.645990170 0.420695330 0.451387240
0.581057770 0.319336090 0.380928820
0.575975220 0.365149580 0.576128000
0.271611190 0.524790570 0.170247270
0.299042920 0.511980730 0.338956860
0.182854430 0.562954030 0.134529590
0.123050220 0.598369830 0.255842130
0.613245410 0.581582250 0.345339270
0.635364110 0.498554370 0.479202450
0.648423430 0.713011440 0.347516830
0.700343160 0.765171350 0.473556810
0.385244350 0.478046420 0.385757700
0.335711450 0.461575700 0.553944150
0.461634330 0.556116110 0.350930450
0.600626320 0.368395300 0.469185430
0.611111550 0.383912680 0.662573660
0.616032730 0.256481570 0.343505790
0.193482350 0.500107020 0.368298950
0.212953510 0.579583100 0.333972470
0.246115340 0.544946250 0.139441720
0.251894690 0.375524910 0.326843410
0.288763540 0.379515870 0.234291380
0.230281220 0.381475360 0.216331650
0.100338330 0.463700390 0.161032240
0.111301280 0.439746250 0.273288640
0.149259850 0.417679730 0.187489040
0.164377520 0.586134550 0.091380940
0.094670800 0.585968330 0.281886030
0.366892840 0.560941390 0.254232590
0.349359850 0.599804900 0.405176230
0.463664020 0.424023690 0.397385460
0.441769010 0.459079240 0.248002620
0.333422580 0.374703120 0.428253970
0.404348910 0.389551720 0.507799190
0.304091660 0.478078860 0.542933840
0.351691130 0.492039240 0.597901950
0.484522520 0.571089450 0.305036340
0.467417810 0.578357710 0.410837540
0.650990380 0.638644380 0.575884230
0.689191290 0.618389900 0.490349220
0.625623260 0.623893910 0.323457270
0.558643930 0.569511140 0.576332960
0.536541220 0.542405860 0.472328710
0.544082800 0.629349630 0.493185160
0.604404620 0.824654290 0.473296860
0.607204110 0.779771490 0.575684440
0.573099830 0.750085900 0.487532260
0.656476180 0.750370850 0.309549020
0.700700170 0.800190110 0.518261500
0.657450420 0.415594450 0.354567760
0.685107970 0.400298810 0.506129340
0.539300430 0.287344220 0.413777980
0.572887090 0.362118550 0.301395000
0.538692060 0.414498880 0.582223680
0.558751230 0.295657540 0.587660210
0.617678980 0.432466160 0.677794500
0.638137810 0.354855550 0.676024410
0.640659350 0.267632500 0.299276260
0.625568420 0.218736420 0.384779060
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)
0.20508239 0.52874617 0.30981642
0.25705416 0.39856417 0.26104635
0.12684409 0.45747417 0.21110821
0.65510971 0.63712232 0.50280973
0.55855137 0.57941786 0.50415741
0.60516061 0.77423756 0.50273999
0.25902047 0.49174690 0.26806574
0.15836604 0.53719630 0.22887011
0.35049259 0.54091182 0.34410826
0.43965651 0.47640434 0.34480295
0.36488240 0.42382995 0.46851100
0.61562274 0.57326163 0.45498144
0.65270575 0.72374478 0.45795199
0.64599017 0.42069533 0.45138724
0.58105777 0.31933609 0.38092882
0.57597522 0.36514958 0.57612800
0.27161119 0.52479057 0.17024727
0.29904292 0.51198073 0.33895686
0.18285443 0.56295403 0.13452959
0.12305022 0.59836983 0.25584213
0.61324541 0.58158225 0.34533927
0.63536411 0.49855437 0.47920245
0.64842343 0.71301144 0.34751683
0.70034316 0.76517135 0.47355681
0.38524435 0.47804642 0.38575770
0.33571145 0.46157570 0.55394415
0.46163433 0.55611611 0.35093045
0.60062632 0.36839530 0.46918543
0.61111155 0.38391268 0.66257366
0.61603273 0.25648157 0.34350579
0.19348235 0.50010702 0.36829895
0.21295351 0.57958310 0.33397247
0.24611534 0.54494625 0.13944172
0.25189469 0.37552491 0.32684341
0.28876354 0.37951587 0.23429138
0.23028122 0.38147536 0.21633165
0.10033833 0.46370039 0.16103224
0.11130128 0.43974625 0.27328864
0.14925985 0.41767973 0.18748904
0.16437752 0.58613455 0.09138094
0.09467080 0.58596833 0.28188603
0.36689284 0.56094139 0.25423259
0.34935985 0.59980490 0.40517623
0.46366402 0.42402369 0.39738546
0.44176901 0.45907924 0.24800262
0.33342258 0.37470312 0.42825397
0.40434891 0.38955172 0.50779919
0.30409166 0.47807886 0.54293384
0.35169113 0.49203924 0.59790195
0.48452252 0.57108945 0.30503634
0.46741781 0.57835771 0.41083754
0.65099038 0.63864438 0.57588423
0.68919129 0.61838990 0.49034922
0.62562326 0.62389391 0.32345727
0.55864393 0.56951114 0.57633296
0.53654122 0.54240586 0.47232871
0.54408280 0.62934963 0.49318516
0.60440462 0.82465429 0.47329686
0.60720411 0.77977149 0.57568444
0.57309983 0.75008590 0.48753226
0.65647618 0.75037085 0.30954902
0.70070017 0.80019011 0.51826150
0.65745042 0.41559445 0.35456776
0.68510797 0.40029881 0.50612934
0.53930043 0.28734422 0.41377798
0.57288709 0.36211855 0.30139500
0.53869206 0.41449888 0.58222368
0.55875123 0.29565754 0.58766021
0.61767898 0.43246616 0.67779450
0.63813781 0.35485555 0.67602441
0.64065935 0.26763250 0.29927626
0.62556842 0.21873642 0.38477906
position of ions in cartesian coordinates (Angst):
6.15247170 10.57492340 4.64724630
7.71162480 7.97128340 3.91569525
3.80532270 9.14948340 3.16662315
19.65329130 12.74244640 7.54214595
16.75654110 11.58835720 7.56236115
18.15481830 15.48475120 7.54109985
7.77061410 9.83493800 4.02098610
4.75098120 10.74392600 3.43305165
10.51477770 10.81823640 5.16162390
13.18969530 9.52808680 5.17204425
10.94647200 8.47659900 7.02766500
18.46868220 11.46523260 6.82472160
19.58117250 14.47489560 6.86927985
19.37970510 8.41390660 6.77080860
17.43173310 6.38672180 5.71393230
17.27925660 7.30299160 8.64192000
8.14833570 10.49581140 2.55370905
8.97128760 10.23961460 5.08435290
5.48563290 11.25908060 2.01794385
3.69150660 11.96739660 3.83763195
18.39736230 11.63164500 5.18008905
19.06092330 9.97108740 7.18803675
19.45270290 14.26022880 5.21275245
21.01029480 15.30342700 7.10335215
11.55733050 9.56092840 5.78636550
10.07134350 9.23151400 8.30916225
13.84902990 11.12232220 5.26395675
18.01878960 7.36790600 7.03778145
18.33334650 7.67825360 9.93860490
18.48098190 5.12963140 5.15258685
5.80447050 10.00214040 5.52448425
6.38860530 11.59166200 5.00958705
7.38346020 10.89892500 2.09162580
7.55684070 7.51049820 4.90265115
8.66290620 7.59031740 3.51437070
6.90843660 7.62950720 3.24497475
3.01014990 9.27400780 2.41548360
3.33903840 8.79492500 4.09932960
4.47779550 8.35359460 2.81233560
4.93132560 11.72269100 1.37071410
2.84012400 11.71936660 4.22829045
11.00678520 11.21882780 3.81348885
10.48079550 11.99609800 6.07764345
13.90992060 8.48047380 5.96078190
13.25307030 9.18158480 3.72003930
10.00267740 7.49406240 6.42380955
12.13046730 7.79103440 7.61698785
9.12274980 9.56157720 8.14400760
10.55073390 9.84078480 8.96852925
14.53567560 11.42178900 4.57554510
14.02253430 11.56715420 6.16256310
19.52971140 12.77288760 8.63826345
20.67573870 12.36779800 7.35523830
18.76869780 12.47787820 4.85185905
16.75931790 11.39022280 8.64499440
16.09623660 10.84811720 7.08493065
16.32248400 12.58699260 7.39777740
18.13213860 16.49308580 7.09945290
18.21612330 15.59542980 8.63526660
17.19299490 15.00171800 7.31298390
19.69428540 15.00741700 4.64323530
21.02100510 16.00380220 7.77392250
19.72351260 8.31188900 5.31851640
20.55323910 8.00597620 7.59194010
16.17901290 5.74688440 6.20666970
17.18661270 7.24237100 4.52092500
16.16076180 8.28997760 8.73335520
16.76253690 5.91315080 8.81490315
18.53036940 8.64932320 10.16691750
19.14413430 7.09711100 10.14036615
19.21978050 5.35265000 4.48914390
18.76705260 4.37472840 5.77168590
--------------------------------------------------------------------------------------------------------
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 563019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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 2393
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) : 0.1448085E+04 (-0.4419363E+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 = 13993.16453183
-Hartree energ DENC = -19511.52026625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78180060
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00691611
eigenvalues EBANDS = -1103.19756134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.08537314 eV
energy without entropy = 1448.07845703 energy(sigma->0) = 1448.08306777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223619E+04 (-0.1147039E+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 = 13993.16453183
-Hartree energ DENC = -19511.52026625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78180060
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05571859
eigenvalues EBANDS = -2326.86499484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.46674212 eV
energy without entropy = 224.41102353 energy(sigma->0) = 224.44816926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873110E+03 (-0.5841635E+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 = 13993.16453183
-Hartree energ DENC = -19511.52026625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78180060
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03432335
eigenvalues EBANDS = -2914.15460473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.84426301 eV
energy without entropy = -362.87858636 energy(sigma->0) = -362.85570413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7061811E+02 (-0.7037980E+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 = 13993.16453183
-Hartree energ DENC = -19511.52026625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78180060
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03911966
eigenvalues EBANDS = -2984.77751120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46237317 eV
energy without entropy = -433.50149283 energy(sigma->0) = -433.47541305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1583819E+01 (-0.1581207E+01)
number of electron 184.0000038 magnetization
augmentation part 8.2860072 magnetization
Broyden mixing:
rms(total) = 0.42615E+01 rms(broyden)= 0.42590E+01
rms(prec ) = 0.44216E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -19511.52026625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78180060
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03931480
eigenvalues EBANDS = -2986.36152549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04619232 eV
energy without entropy = -435.08550712 energy(sigma->0) = -435.05929726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4595746E+02 (-0.1480264E+02)
number of electron 184.0000033 magnetization
augmentation part 6.3920335 magnetization
Broyden mixing:
rms(total) = 0.20798E+01 rms(broyden)= 0.20791E+01
rms(prec ) = 0.21183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -19940.26252078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.09040580
PAW double counting = 10124.08124236 -9978.59086059
entropy T*S EENTRO = 0.04761809
eigenvalues EBANDS = -2531.86085756
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08873525 eV
energy without entropy = -389.13635334 energy(sigma->0) = -389.10460795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3466655E+01 (-0.1360584E+01)
number of electron 184.0000033 magnetization
augmentation part 6.1006190 magnetization
Broyden mixing:
rms(total) = 0.10406E+01 rms(broyden)= 0.10403E+01
rms(prec ) = 0.10658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
1.2882 1.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20083.12307216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.30093869
PAW double counting = 15018.25354041 -14873.48482863
entropy T*S EENTRO = 0.02621030
eigenvalues EBANDS = -2393.00110651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62208047 eV
energy without entropy = -385.64829077 energy(sigma->0) = -385.63081724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477577E+01 (-0.2138967E+00)
number of electron 184.0000034 magnetization
augmentation part 6.1963680 magnetization
Broyden mixing:
rms(total) = 0.43277E+00 rms(broyden)= 0.43269E+00
rms(prec ) = 0.45226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
2.2728 1.0749 1.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20156.48385997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.29419511
PAW double counting = 17242.25579465 -17097.69815514
entropy T*S EENTRO = 0.03812109
eigenvalues EBANDS = -2321.95683690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14450373 eV
energy without entropy = -384.18262482 energy(sigma->0) = -384.15721076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5394015E+00 (-0.1705652E+00)
number of electron 184.0000033 magnetization
augmentation part 6.1682783 magnetization
Broyden mixing:
rms(total) = 0.13688E+00 rms(broyden)= 0.13672E+00
rms(prec ) = 0.15534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
2.2867 1.0954 0.9259 0.9259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20239.19894719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.49019192
PAW double counting = 18928.87682175 -18784.62765858
entropy T*S EENTRO = 0.02303907
eigenvalues EBANDS = -2242.57478666
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60510227 eV
energy without entropy = -383.62814134 energy(sigma->0) = -383.61278196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7097416E-01 (-0.2760154E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1604797 magnetization
Broyden mixing:
rms(total) = 0.10396E+00 rms(broyden)= 0.10378E+00
rms(prec ) = 0.12091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1950
2.3090 1.0924 1.0313 0.7712 0.7712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20255.43809712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.90573668
PAW double counting = 18985.86881625 -18841.58855908
entropy T*S EENTRO = 0.03418090
eigenvalues EBANDS = -2226.72244316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53412811 eV
energy without entropy = -383.56830901 energy(sigma->0) = -383.54552175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1979528E-01 (-0.2945041E-01)
number of electron 184.0000033 magnetization
augmentation part 6.1557816 magnetization
Broyden mixing:
rms(total) = 0.97994E-01 rms(broyden)= 0.97801E-01
rms(prec ) = 0.11541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1796
2.2460 1.3375 1.1009 1.1009 0.9069 0.3856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20264.72045269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12124729
PAW double counting = 19012.59983938 -18868.29567209
entropy T*S EENTRO = 0.03767889
eigenvalues EBANDS = -2217.66321105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51433284 eV
energy without entropy = -383.55201173 energy(sigma->0) = -383.52689247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2562589E-01 (-0.2319297E-01)
number of electron 184.0000034 magnetization
augmentation part 6.1596680 magnetization
Broyden mixing:
rms(total) = 0.92721E-01 rms(broyden)= 0.92459E-01
rms(prec ) = 0.10607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1229
2.1044 1.8288 1.0618 1.0618 0.7332 0.7332 0.3373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20279.54418210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34854054
PAW double counting = 18995.59600927 -18851.23411711
entropy T*S EENTRO = 0.04316392
eigenvalues EBANDS = -2203.10435890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48870695 eV
energy without entropy = -383.53187087 energy(sigma->0) = -383.50309492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1786240E-01 (-0.1645593E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1545660 magnetization
Broyden mixing:
rms(total) = 0.63976E-01 rms(broyden)= 0.63691E-01
rms(prec ) = 0.76671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1045
2.1306 2.1306 1.0915 1.0915 0.7481 0.7481 0.4478 0.4478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20288.76253350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52119716
PAW double counting = 18987.65969657 -18843.27756788
entropy T*S EENTRO = 0.04290548
eigenvalues EBANDS = -2194.06077979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47084454 eV
energy without entropy = -383.51375003 energy(sigma->0) = -383.48514637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1148313E-01 (-0.2135326E-02)
number of electron 184.0000033 magnetization
augmentation part 6.1528260 magnetization
Broyden mixing:
rms(total) = 0.31222E-01 rms(broyden)= 0.31072E-01
rms(prec ) = 0.42467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2156
2.6302 2.6302 1.1053 1.1053 0.8950 0.8950 0.8561 0.4114 0.4114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20300.86292293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72077518
PAW double counting = 18980.29866592 -18835.88967610
entropy T*S EENTRO = 0.04012569
eigenvalues EBANDS = -2182.17256661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45936142 eV
energy without entropy = -383.49948711 energy(sigma->0) = -383.47273665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2458088E-02 (-0.1489932E-02)
number of electron 184.0000033 magnetization
augmentation part 6.1507588 magnetization
Broyden mixing:
rms(total) = 0.18836E-01 rms(broyden)= 0.18801E-01
rms(prec ) = 0.26303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2107
2.9452 2.5965 1.1352 1.1352 1.0472 0.9151 0.9151 0.5614 0.4279 0.4279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20320.20270922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99962289
PAW double counting = 18954.92876039 -18810.48181546
entropy T*S EENTRO = 0.03923331
eigenvalues EBANDS = -2163.14623267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45690333 eV
energy without entropy = -383.49613664 energy(sigma->0) = -383.46998110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5358895E-02 (-0.5598686E-03)
number of electron 184.0000033 magnetization
augmentation part 6.1495521 magnetization
Broyden mixing:
rms(total) = 0.19787E-01 rms(broyden)= 0.19773E-01
rms(prec ) = 0.24998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
3.3986 2.5295 0.9976 0.9976 1.1392 1.1392 0.9974 0.7412 0.7412 0.4156
0.4156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20327.11825380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07343202
PAW double counting = 18943.34381995 -18798.89117695
entropy T*S EENTRO = 0.03966527
eigenvalues EBANDS = -2156.31598614
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46226222 eV
energy without entropy = -383.50192749 energy(sigma->0) = -383.47548398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8223937E-02 (-0.2653048E-03)
number of electron 184.0000033 magnetization
augmentation part 6.1488425 magnetization
Broyden mixing:
rms(total) = 0.13007E-01 rms(broyden)= 0.12966E-01
rms(prec ) = 0.17105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
3.8376 2.4647 1.2979 1.1989 1.1989 1.0866 1.0866 0.8234 0.8234 0.6183
0.4199 0.4199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20334.75222138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13155484
PAW double counting = 18926.82176207 -18782.36016069
entropy T*S EENTRO = 0.03948444
eigenvalues EBANDS = -2148.75714287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47048616 eV
energy without entropy = -383.50997060 energy(sigma->0) = -383.48364764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9110953E-02 (-0.1970711E-03)
number of electron 184.0000033 magnetization
augmentation part 6.1486589 magnetization
Broyden mixing:
rms(total) = 0.76214E-02 rms(broyden)= 0.75924E-02
rms(prec ) = 0.10377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3697
4.4772 2.4894 2.2227 1.2658 1.0361 1.0361 1.0466 1.0466 0.8680 0.8680
0.6095 0.4200 0.4200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20340.70549810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17317222
PAW double counting = 18921.98926415 -18777.52688851
entropy T*S EENTRO = 0.03950601
eigenvalues EBANDS = -2142.85539031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47959711 eV
energy without entropy = -383.51910313 energy(sigma->0) = -383.49276578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1130082E-01 (-0.1608040E-03)
number of electron 184.0000033 magnetization
augmentation part 6.1483909 magnetization
Broyden mixing:
rms(total) = 0.66309E-02 rms(broyden)= 0.66201E-02
rms(prec ) = 0.81361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
5.8210 2.7467 2.4176 1.1103 1.1103 1.2580 1.1096 1.1096 0.8517 0.8517
0.7975 0.6227 0.4202 0.4202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20346.04819221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18911321
PAW double counting = 18919.21023679 -18774.74853246
entropy T*S EENTRO = 0.03930455
eigenvalues EBANDS = -2137.53906523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49089794 eV
energy without entropy = -383.53020248 energy(sigma->0) = -383.50399945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6570196E-02 (-0.9531184E-04)
number of electron 184.0000033 magnetization
augmentation part 6.1484238 magnetization
Broyden mixing:
rms(total) = 0.64272E-02 rms(broyden)= 0.64094E-02
rms(prec ) = 0.72019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4432
5.9325 2.8125 2.4991 1.1803 1.1737 1.1737 1.0603 1.0603 0.8911 0.8911
0.7858 0.7858 0.4202 0.4202 0.5622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20348.76355051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19559202
PAW double counting = 18919.13538330 -18774.67315402
entropy T*S EENTRO = 0.03933064
eigenvalues EBANDS = -2134.83730699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49746813 eV
energy without entropy = -383.53679877 energy(sigma->0) = -383.51057835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4049473E-02 (-0.2016819E-04)
number of electron 184.0000033 magnetization
augmentation part 6.1483770 magnetization
Broyden mixing:
rms(total) = 0.42479E-02 rms(broyden)= 0.42436E-02
rms(prec ) = 0.48669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5175
6.4035 3.0966 2.5034 1.6047 1.6047 1.0405 1.0405 1.1804 0.9258 0.9258
0.8332 0.8332 0.8384 0.4202 0.4202 0.6090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20349.28673647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19241449
PAW double counting = 18924.65156372 -18780.18972700
entropy T*S EENTRO = 0.03924342
eigenvalues EBANDS = -2134.31451320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50151761 eV
energy without entropy = -383.54076103 energy(sigma->0) = -383.51459875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4981280E-02 (-0.5065350E-04)
number of electron 184.0000033 magnetization
augmentation part 6.1485731 magnetization
Broyden mixing:
rms(total) = 0.34538E-02 rms(broyden)= 0.34456E-02
rms(prec ) = 0.38262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5086
6.9371 3.1785 2.4049 1.6853 1.4476 1.1079 1.1079 1.1977 0.8997 0.8997
0.8320 0.8320 0.8379 0.8379 0.4202 0.4202 0.5989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20349.92216551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18377371
PAW double counting = 18930.11759620 -18785.65435103
entropy T*S EENTRO = 0.03918512
eigenvalues EBANDS = -2133.67677479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50649889 eV
energy without entropy = -383.54568400 energy(sigma->0) = -383.51956059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7988111E-03 (-0.4051617E-05)
number of electron 184.0000033 magnetization
augmentation part 6.1484934 magnetization
Broyden mixing:
rms(total) = 0.27649E-02 rms(broyden)= 0.27639E-02
rms(prec ) = 0.30583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5195
7.1926 3.2090 2.1639 2.1639 1.3063 1.3063 1.1493 1.1493 1.0251 1.0251
0.8824 0.8824 0.8471 0.8040 0.8040 0.5998 0.4202 0.4202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20350.08997255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18246893
PAW double counting = 18929.37573714 -18784.91206345
entropy T*S EENTRO = 0.03918260
eigenvalues EBANDS = -2133.50888779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50729770 eV
energy without entropy = -383.54648030 energy(sigma->0) = -383.52035856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1014042E-02 (-0.7065266E-05)
number of electron 184.0000033 magnetization
augmentation part 6.1483591 magnetization
Broyden mixing:
rms(total) = 0.12026E-02 rms(broyden)= 0.11980E-02
rms(prec ) = 0.14592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5808
7.5815 3.9628 2.3827 2.3827 1.4313 1.0340 1.0340 1.1065 1.1065 1.1383
1.1383 0.9024 0.9024 0.8525 0.8186 0.8186 0.4202 0.4202 0.6011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20350.16563538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17988753
PAW double counting = 18928.56322864 -18784.09922447
entropy T*S EENTRO = 0.03916257
eigenvalues EBANDS = -2133.43196806
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50831174 eV
energy without entropy = -383.54747431 energy(sigma->0) = -383.52136593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1363764E-02 (-0.5278451E-05)
number of electron 184.0000033 magnetization
augmentation part 6.1482951 magnetization
Broyden mixing:
rms(total) = 0.95368E-03 rms(broyden)= 0.95241E-03
rms(prec ) = 0.11077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6151
7.9728 4.2348 2.5462 2.5462 1.4087 1.4087 1.0340 1.0340 0.9890 0.9890
1.0846 1.0846 1.0948 0.8479 0.8479 0.8688 0.8688 0.4202 0.4202 0.6002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20350.27352580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17722450
PAW double counting = 18929.73965488 -18785.27585460
entropy T*S EENTRO = 0.03914307
eigenvalues EBANDS = -2133.32255498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50967550 eV
energy without entropy = -383.54881858 energy(sigma->0) = -383.52272319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5911367E-03 (-0.2052478E-05)
number of electron 184.0000033 magnetization
augmentation part 6.1482948 magnetization
Broyden mixing:
rms(total) = 0.54769E-03 rms(broyden)= 0.54717E-03
rms(prec ) = 0.64649E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6589
8.1758 4.8952 2.5656 2.5656 1.7304 1.7304 1.0160 1.0160 1.0527 1.0527
1.1453 1.1013 1.1013 0.8783 0.8783 0.8262 0.8262 0.8390 0.4202 0.4202
0.6005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20350.34704988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17708326
PAW double counting = 18929.05711830 -18784.59325030
entropy T*S EENTRO = 0.03913293
eigenvalues EBANDS = -2133.24953838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51026664 eV
energy without entropy = -383.54939957 energy(sigma->0) = -383.52331095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3028679E-03 (-0.9119425E-06)
number of electron 184.0000033 magnetization
augmentation part 6.1482753 magnetization
Broyden mixing:
rms(total) = 0.20435E-03 rms(broyden)= 0.20211E-03
rms(prec ) = 0.27846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6915
8.3950 5.2558 2.7997 2.5763 1.8756 1.8756 1.0335 1.0335 1.0691 1.0691
1.2200 1.2200 0.4202 0.4202 0.8909 0.8909 1.0243 1.0243 0.8282 0.8282
0.8626 0.6004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20350.35896374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17650655
PAW double counting = 18928.69458255 -18784.23093275
entropy T*S EENTRO = 0.03913533
eigenvalues EBANDS = -2133.23713488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51056951 eV
energy without entropy = -383.54970484 energy(sigma->0) = -383.52361462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1775416E-03 (-0.7408752E-06)
number of electron 184.0000033 magnetization
augmentation part 6.1482718 magnetization
Broyden mixing:
rms(total) = 0.26988E-03 rms(broyden)= 0.26964E-03
rms(prec ) = 0.29835E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7071
8.5721 5.6075 3.0960 2.5905 1.7642 1.7642 1.4799 1.4799 1.0129 1.0129
1.0601 1.0601 0.4202 0.4202 1.0654 1.0654 0.8903 0.8903 0.8314 0.8314
0.8739 0.8739 0.6004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20350.38781255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17671545
PAW double counting = 18928.07510551 -18783.61150087
entropy T*S EENTRO = 0.03913202
eigenvalues EBANDS = -2133.20862404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51074705 eV
energy without entropy = -383.54987907 energy(sigma->0) = -383.52379106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5232576E-04 (-0.2061718E-06)
number of electron 184.0000033 magnetization
augmentation part 6.1482708 magnetization
Broyden mixing:
rms(total) = 0.24016E-03 rms(broyden)= 0.24009E-03
rms(prec ) = 0.26282E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7681
8.6862 6.0741 3.6572 2.4627 2.1574 2.1574 1.6300 1.0283 1.0283 1.0708
1.0708 1.3425 0.4202 0.4202 1.1662 1.1662 0.8907 0.8907 0.9994 0.9994
0.8339 0.8339 0.8486 0.6004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20350.39370760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17654736
PAW double counting = 18928.03809420 -18783.57448710
entropy T*S EENTRO = 0.03912634
eigenvalues EBANDS = -2133.20261000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51079937 eV
energy without entropy = -383.54992571 energy(sigma->0) = -383.52384149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5583427E-04 (-0.3608743E-06)
number of electron 184.0000033 magnetization
augmentation part 6.1483001 magnetization
Broyden mixing:
rms(total) = 0.13519E-03 rms(broyden)= 0.13487E-03
rms(prec ) = 0.14411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7408
8.7440 6.2152 3.7082 2.5515 2.5515 1.7635 1.7635 1.0266 1.0266 1.2217
1.2217 1.0673 1.0673 0.4202 0.4202 1.0680 1.0680 1.0255 0.8919 0.8919
0.8292 0.8292 0.8389 0.6004 0.7084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20350.40822727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17664730
PAW double counting = 18928.24943339 -18783.78584994
entropy T*S EENTRO = 0.03911914
eigenvalues EBANDS = -2133.18821525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51085521 eV
energy without entropy = -383.54997435 energy(sigma->0) = -383.52389492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4237310E-05 (-0.1052672E-06)
number of electron 184.0000033 magnetization
augmentation part 6.1483001 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.16453183
-Hartree energ DENC = -20350.40984961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17667912
PAW double counting = 18928.26761348 -18783.80405238
entropy T*S EENTRO = 0.03911997
eigenvalues EBANDS = -2133.18660745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51085945 eV
energy without entropy = -383.54997942 energy(sigma->0) = -383.52389944
--------------------------------------------------------------------------------------------------------
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 -57.5714 2 -57.4039 3 -57.9586 4 -57.6654 5 -57.5794
6 -58.0321 7 -93.0490 8 -93.5116 9 -93.0130 10 -92.7441
11 -92.7316 12 -93.1922 13 -93.5875 14 -93.1586 15 -92.7951
16 -92.8998 17 -79.3527 18 -79.6864 19 -80.4178 20 -80.2373
21 -79.5139 22 -79.8414 23 -80.5136 24 -80.2999 25 -71.9224
26 -72.1742 27 -72.1935 28 -71.9461 29 -72.4469 30 -72.2464
31 -41.6857 32 -41.5920 33 -43.3976 34 -41.2008 35 -41.1569
36 -41.2616 37 -41.7565 38 -41.7911 39 -41.7260 40 -44.7430
41 -44.6810 42 -39.7141 43 -39.6878 44 -39.6576 45 -39.7191
46 -39.6864 47 -39.7673 48 -42.8705 49 -42.8912 50 -42.8715
51 -42.9176 52 -41.7861 53 -41.6949 54 -43.5487 55 -41.3913
56 -41.3202 57 -41.4665 58 -41.8258 59 -41.8571 60 -41.8069
61 -44.8395 62 -44.7358 63 -39.9244 64 -39.8986 65 -39.8280
66 -39.8189 67 -39.8013 68 -39.8766 69 -43.1498 70 -43.1477
71 -42.9676 72 -42.9926
E-fermi : -5.1333 XC(G=0): -1.0375 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0733 2.00000
2 -24.9950 2.00000
3 -24.5178 2.00000
4 -24.4408 2.00000
5 -24.1774 2.00000
6 -24.0428 2.00000
7 -23.6687 2.00000
8 -23.5107 2.00000
9 -20.6459 2.00000
10 -20.4577 2.00000
11 -20.3809 2.00000
12 -20.2695 2.00000
13 -19.5744 2.00000
14 -19.4864 2.00000
15 -17.3082 2.00000
16 -17.2166 2.00000
17 -16.8145 2.00000
18 -16.6858 2.00000
19 -16.4095 2.00000
20 -16.2588 2.00000
21 -13.7310 2.00000
22 -13.5767 2.00000
23 -13.3898 2.00000
24 -13.2048 2.00000
25 -12.8252 2.00000
26 -12.7616 2.00000
27 -12.5703 2.00000
28 -12.4980 2.00000
29 -12.2768 2.00000
30 -12.1084 2.00000
31 -11.7394 2.00000
32 -11.5912 2.00000
33 -11.5474 2.00000
34 -11.3823 2.00000
35 -11.3078 2.00000
36 -11.2589 2.00000
37 -10.6067 2.00000
38 -10.4824 2.00000
39 -10.2603 2.00000
40 -10.1598 2.00000
41 -10.0207 2.00000
42 -9.9120 2.00000
43 -9.8646 2.00000
44 -9.7740 2.00000
45 -9.6759 2.00000
46 -9.6392 2.00000
47 -9.5356 2.00000
48 -9.4832 2.00000
49 -9.4369 2.00000
50 -9.3647 2.00000
51 -9.3030 2.00000
52 -9.2141 2.00000
53 -9.1440 2.00000
54 -9.1077 2.00000
55 -9.0603 2.00000
56 -8.9133 2.00000
57 -8.8202 2.00000
58 -8.7004 2.00000
59 -8.6801 2.00000
60 -8.6109 2.00000
61 -8.4653 2.00000
62 -8.4203 2.00000
63 -8.2516 2.00000
64 -8.1623 2.00000
65 -8.1270 2.00000
66 -8.0536 2.00000
67 -7.9539 2.00000
68 -7.9060 2.00000
69 -7.8723 2.00000
70 -7.7800 2.00000
71 -7.5560 2.00000
72 -7.4419 2.00000
73 -7.4388 2.00000
74 -7.3318 2.00000
75 -7.2222 2.00000
76 -7.1038 2.00000
77 -7.0356 2.00000
78 -7.0182 2.00000
79 -6.8911 2.00000
80 -6.8241 2.00000
81 -6.7860 2.00000
82 -6.7252 2.00000
83 -6.7105 2.00000
84 -6.5456 2.00000
85 -6.1310 2.00000
86 -6.0683 2.00000
87 -5.9295 2.00000
88 -5.8540 2.00000
89 -5.5842 2.00645
90 -5.3456 2.06082
91 -5.3057 2.00852
92 -5.2745 1.92420
93 -0.8436 -0.00000
94 -0.7553 -0.00000
95 -0.4098 -0.00000
96 -0.3231 -0.00000
97 -0.2013 -0.00000
98 -0.1186 -0.00000
99 -0.0537 -0.00000
100 -0.0276 -0.00000
101 0.1552 -0.00000
102 0.2305 0.00000
103 0.2809 0.00000
104 0.3524 0.00000
105 0.3815 0.00000
106 0.3997 0.00000
107 0.5001 0.00000
108 0.5164 0.00000
109 0.5500 0.00000
110 0.6102 0.00000
111 0.6425 0.00000
112 0.6542 0.00000
113 0.6741 0.00000
114 0.7074 0.00000
115 0.7546 0.00000
116 0.7637 0.00000
117 0.8074 0.00000
118 0.8156 0.00000
119 0.8246 0.00000
120 0.8500 0.00000
121 0.9053 0.00000
122 0.9182 0.00000
123 0.9224 0.00000
124 1.0472 0.00000
125 1.0534 0.00000
126 1.0758 0.00000
127 1.0923 0.00000
128 1.1141 0.00000
129 1.1489 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.998 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.005 8.445 -0.003 0.005 -18.660 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.244 -3.068 0.101 0.202 -0.036 0.015 0.031 -0.006
-3.068 1.327 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5044.23155 3706.70223 5242.21787 607.64482 -452.84712 1368.88452
Hartree 7037.52023 5837.72341 7475.16648 508.37862 -379.22954 1321.83468
E(xc) -723.83160 -724.06352 -723.88581 0.27817 -0.29623 -0.09976
Local -14073.58497-11533.89967-14683.94877 -1107.74314 810.22545 -2692.53942
n-local -65.32592 -63.08918 -64.47818 0.02044 -0.31751 -1.23009
augment 10.97532 10.22586 10.05681 -0.36785 1.47859 -0.04003
Kinetic 2746.20193 2742.59157 2720.97953 -7.85881 20.99839 3.61216
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0507136 -11.0465435 -11.1293125 0.3522355 0.0120173 0.4220571
in kB -1.9672448 -1.9665024 -1.9812369 0.0627049 0.0021393 0.0751345
external PRESSURE = -1.9716614 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
-----------------------------------------------------------------------------------------------
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-.369E+02 -.901E+02 -.711E+02 0.372E+02 0.961E+02 0.767E+02 -.341E+00 -.603E+01 -.568E+01 -.352E-04 -.134E-03 -.601E-04
-.458E+02 0.149E+02 0.511E+02 0.465E+02 -.151E+02 -.541E+02 -.715E+00 0.161E+00 0.298E+01 0.463E-04 0.967E-04 -.354E-04
-.707E+02 0.255E+02 -.192E+02 0.731E+02 -.264E+02 0.209E+02 -.244E+01 0.848E+00 -.170E+01 0.468E-04 0.142E-04 0.239E-04
0.379E+02 0.430E+02 -.430E+00 -.405E+02 -.443E+02 0.142E+01 0.263E+01 0.134E+01 -.977E+00 -.179E-03 0.314E-04 0.405E-04
0.764E+01 0.885E+00 0.518E+02 -.818E+01 0.922E+00 -.543E+02 0.542E+00 -.179E+01 0.250E+01 -.110E-03 0.144E-03 -.778E-04
0.385E+02 -.316E+01 -.269E+02 -.408E+02 0.515E+01 0.271E+02 0.232E+01 -.201E+01 -.178E+00 -.904E-04 0.493E-04 0.465E-04
0.191E+02 0.565E+02 -.247E+02 -.202E+02 -.594E+02 0.251E+02 0.111E+01 0.286E+01 -.370E+00 -.522E-04 0.115E-04 0.600E-04
-.277E+02 -.580E+02 -.550E+02 0.290E+02 0.649E+02 0.568E+02 -.133E+01 -.688E+01 -.170E+01 -.157E-04 0.441E-04 0.551E-04
-.752E+02 0.570E+02 -.449E+02 0.808E+02 -.611E+02 0.464E+02 -.568E+01 0.413E+01 -.151E+01 0.110E-04 0.920E-05 0.368E-04
-.698E+02 0.114E+02 0.646E+02 0.750E+02 -.983E+01 -.694E+02 -.514E+01 -.154E+01 0.476E+01 0.142E-03 0.954E-04 -.125E-03
-.347E+02 0.829E+02 -.332E+02 0.366E+02 -.883E+02 0.375E+02 -.194E+01 0.538E+01 -.432E+01 0.402E-04 -.106E-03 0.146E-03
-----------------------------------------------------------------------------------------------
0.392E+02 -.587E+02 -.327E+02 -.107E-12 0.341E-12 -.206E-12 -.392E+02 0.586E+02 0.327E+02 -.673E-04 0.172E-02 0.904E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15247 10.57492 4.64725 0.002969 0.000713 0.004327
7.71162 7.97128 3.91570 -0.011049 -0.002445 0.002149
3.80532 9.14948 3.16662 -0.004903 0.001025 -0.001592
19.65329 12.74245 7.54215 0.007715 -0.010205 -0.006176
16.75654 11.58836 7.56236 0.000760 -0.010990 0.018731
18.15482 15.48475 7.54110 0.001560 0.005362 0.000557
7.77061 9.83494 4.02099 0.005885 -0.005846 0.011426
4.75098 10.74393 3.43305 0.008175 0.006402 0.000414
10.51478 10.81824 5.16162 0.043457 0.022852 0.012252
13.18970 9.52809 5.17204 -0.015123 0.019085 -0.012825
10.94647 8.47660 7.02766 0.009551 0.029268 0.017960
18.46868 11.46523 6.82472 -0.008404 0.028886 -0.005119
19.58117 14.47490 6.86928 0.027020 0.029555 0.023278
19.37971 8.41391 6.77081 -0.071396 -0.027629 -0.086247
17.43173 6.38672 5.71393 0.057670 -0.154683 -0.089172
17.27926 7.30299 8.64192 -0.212848 -0.088666 -0.448711
8.14834 10.49581 2.55371 0.001957 -0.001135 -0.016439
8.97129 10.23961 5.08435 -0.042441 -0.011866 -0.010430
5.48563 11.25908 2.01794 -0.004733 -0.005115 0.004830
3.69151 11.96740 3.83763 0.002778 -0.001856 0.001419
18.39736 11.63164 5.18009 -0.002027 0.004662 0.008025
19.06092 9.97109 7.18804 0.015665 -0.013338 0.024886
19.45270 14.26023 5.21275 -0.006655 -0.013873 -0.011821
21.01029 15.30343 7.10335 -0.015949 0.010962 0.009938
11.55733 9.56093 5.78637 0.014218 -0.004334 -0.002554
10.07134 9.23151 8.30916 -0.011486 -0.006989 -0.003021
13.84903 11.12232 5.26396 -0.012333 -0.001906 0.008295
18.01879 7.36791 7.03778 0.031902 0.110551 0.300399
18.33335 7.67825 9.93860 0.234360 0.056371 0.175172
18.48098 5.12963 5.15259 -0.058025 0.068734 -0.009998
5.80447 10.00214 5.52448 0.002115 0.008128 -0.004437
6.38861 11.59166 5.00959 -0.002661 -0.003686 -0.004083
7.38346 10.89893 2.09163 0.001820 -0.002795 0.000910
7.55684 7.51050 4.90265 -0.003596 -0.002858 0.006482
8.66291 7.59032 3.51437 0.005507 -0.001893 -0.001526
6.90844 7.62951 3.24497 -0.000545 0.002752 0.000518
3.01015 9.27401 2.41548 0.000214 0.000220 0.000571
3.33904 8.79492 4.09933 -0.004135 -0.000556 0.000127
4.47780 8.35359 2.81234 -0.002602 -0.000969 0.000552
4.93133 11.72269 1.37071 -0.008365 0.004612 -0.004565
2.84012 11.71937 4.22829 -0.004747 -0.003281 0.004571
11.00679 11.21883 3.81349 -0.002301 0.001627 0.005578
10.48080 11.99610 6.07764 -0.003287 -0.008302 -0.006058
13.90992 8.48047 5.96078 0.001430 -0.014189 0.001589
13.25307 9.18158 3.72004 0.000443 -0.004018 0.003462
10.00268 7.49406 6.42381 -0.008069 -0.013552 -0.006868
12.13047 7.79103 7.61699 0.000277 -0.000073 -0.002711
9.12275 9.56158 8.14401 0.011526 -0.007907 -0.003164
10.55073 9.84078 8.96853 -0.003582 0.001027 -0.003711
14.53568 11.42179 4.57555 0.013045 -0.003495 -0.013564
14.02253 11.56715 6.16256 -0.008005 -0.005797 -0.010485
19.52971 12.77289 8.63826 0.002265 0.003807 0.005291
20.67574 12.36780 7.35524 -0.000468 0.007834 -0.002331
18.76870 12.47788 4.85186 -0.005632 -0.007653 0.004294
16.75932 11.39022 8.64499 0.001449 0.008258 -0.004481
16.09624 10.84812 7.08493 0.007014 0.000673 0.009816
16.32248 12.58699 7.39778 0.001650 -0.005279 0.002785
18.13214 16.49309 7.09945 0.001379 -0.001097 0.001962
18.21612 15.59543 8.63527 0.001633 0.002302 -0.002801
17.19299 15.00172 7.31298 -0.008975 -0.000317 0.001290
19.69429 15.00742 4.64324 0.004186 0.007739 -0.006258
21.02101 16.00380 7.77392 -0.003235 -0.017337 -0.018117
19.72351 8.31189 5.31852 0.012180 0.007194 0.017029
20.55324 8.00598 7.59194 0.028426 -0.003445 0.032187
16.17901 5.74688 6.20667 -0.014396 0.006063 0.012213
17.18661 7.24237 4.52092 -0.003735 0.020543 -0.017421
16.16076 8.28998 8.73336 0.030523 -0.018576 0.025621
16.76254 5.91315 8.81490 0.022677 0.017005 0.026146
18.53037 8.64932 10.16692 -0.018492 0.017596 0.014582
19.14413 7.09711 10.14037 -0.018233 -0.006410 0.007561
19.21978 5.35265 4.48914 -0.013921 -0.009262 0.013294
18.76705 4.37473 5.77169 0.000955 -0.008181 -0.005803
-----------------------------------------------------------------------------------
total drift: -0.015127 -0.021507 0.014937
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5108594463 eV
energy without entropy= -383.5499794188 energy(sigma->0) = -383.52389944
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.960
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.905
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.982 0.237 1.898
16 0.680 0.980 0.236 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.974 2.195 0.006 3.174
26 0.963 2.234 0.014 3.211
27 0.964 2.236 0.014 3.213
28 0.974 2.195 0.006 3.175
29 0.963 2.240 0.014 3.217
30 0.964 2.233 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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): 698.973
User time (sec): 631.909
System time (sec): 67.065
Elapsed time (sec): 701.733
Maximum memory used (kb): 1292420.
Average memory used (kb): N/A
Minor page faults: 368540
Major page faults: 0
Voluntary context switches: 12586